TACC: Starting up job 306536 TACC: Setting up parallel environment for MVAPICH ssh-based mpirun. TACC: Setup complete. Running job script. TACC: starting parallel tasks... Charm++> Running on MPI version: 1.2 multi-thread support: 1/0 Charm warning> Randomization of stack pointer is turned on in Kernel, run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it. Thread migration may not work! Info: NAMD 2.6 for Linux-amd64 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 60000 for mpi-linux-amd64 Info: Built Tue Oct 7 13:29:04 CDT 2008 by tg455591 on login3.ranger.tacc.utexas.edu Info: 1 NAMD 2.6 Linux-amd64 48 i134-105.ranger.tacc.utexas.edu tg455593 Info: Running on 48 processors. Info: 19854 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is kcsa_popcwimineq-01.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 77 0 0 Info: PERIODIC CELL BASIS 2 0 77 0 Info: PERIODIC CELL BASIS 3 0 0 90 Info: PERIODIC CELL CENTER 0.285712 0.299353 6.22171 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 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 0 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 kcsa_popcwimineq-01.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME kcsa_popcwimineq-01.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME kcsa_popcwimineq-01 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME kcsa_popcwimineq-01.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: FIXED ATOMS ACTIVE Info: FORCES BETWEEN FIXED ATOMS ARE CALCULATED Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS 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 80 80 90 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64.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 : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1225307716 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../02-MEMBRANE/kcsa_popcwi.pdb Info: STRUCTURE FILE ../02-MEMBRANE/kcsa_popcwi.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../par_all27_prot_lipidNBFIX.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 185 BONDS Info: 467 ANGLES Info: 601 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 121 VDW Info: 2 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 47280 ATOMS Info: 38364 BONDS Info: 47942 ANGLES Info: 55204 DIHEDRALS Info: 1164 IMPROPERS Info: 404 CROSSTERMS Info: 0 EXCLUSIONS Info: 35400 FIXED ATOMS Info: 38486 RIGID BONDS Info: 31034 RIGID BONDS BETWEEN FIXED ATOMS Info: 28188 DEGREES OF FREEDOM Info: 17612 HYDROGEN GROUPS Info: 13184 HYDROGEN GROUPS WITH ALL ATOMS FIXED Info: TOTAL MASS = 287429 amu Info: TOTAL CHARGE = 1.68905e-05 e Info: ***************************** Info: Entering startup phase 0 with 50211 kB of memory in use. Info: Entering startup phase 1 with 50211 kB of memory in use. Info: Entering startup phase 2 with 59779 kB of memory in use. Info: Entering startup phase 3 with 60149 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0116698 -0.0323034 0.0383903 Info: LARGEST PATCH (55) HAS 771 ATOMS Info: CREATING 2101 COMPUTE OBJECTS Info: Entering startup phase 4 with 65672 kB of memory in use. Info: PME using 40 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 11 ... Info: Entering startup phase 5 with 65671 kB of memory in use. Info: Entering startup phase 6 with 60494 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 60519 kB of memory in use. Info: CREATING 2101 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 61772 kB of memory in use. Info: Finished startup with 61774 kB of memory in use. TCL: Minimizing for 1000 steps PRESSURE: 0 3.38846e+13 9.86849e+11 2.25372e+11 -4.59405e+13 2.65611e+12 1.0274e+11 3.75106e+13 1.00799e+11 1.04708e+12 GPRESSURE: 0 3.38846e+13 9.86849e+11 2.25372e+11 -4.59405e+13 2.65611e+12 1.0274e+11 3.75106e+13 1.008e+11 1.04708e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 9158.3772 12364.3341 5577.0116 53.6791 -30779.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.35433e+09 PRESSURE: 1 3.3427e+13 -1.46144e+08 -5.0773e+07 -4.69631e+13 -9.25531e+07 1.68155e+08 3.72943e+13 -1.1962e+08 6.66442e+07 GPRESSURE: 1 3.3427e+13 -1.46163e+08 -5.07804e+07 -4.69631e+13 -9.27707e+07 1.68179e+08 3.72943e+13 -1.19501e+08 6.66923e+07 ENERGY: 1 13155.3937 13655.0283 5626.3335 57.4133 -30724.4761 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2 3.34272e+13 -1.64184e+08 -1.98442e+07 -4.69634e+13 -8.48155e+07 6.79633e+07 3.72944e+13 -1.20892e+08 6.66642e+07 GPRESSURE: 2 3.34272e+13 -1.64198e+08 -1.98343e+07 -4.69634e+13 -8.49762e+07 6.79566e+07 3.72944e+13 -1.20896e+08 6.67292e+07 ENERGY: 2 24768.7229 17312.0913 5784.0382 96.8488 -30712.0873 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2e-06 1.14598e+13 -1.35433e+13 -5.49526e+12 -2.03756e+11 PRESSURE: 3 3.3427e+13 -1.32636e+08 -5.5539e+07 -4.69634e+13 -7.99654e+07 8.88447e+07 3.72944e+13 -1.64511e+08 8.16687e+07 GPRESSURE: 3 3.3427e+13 -1.32654e+08 -5.55553e+07 -4.69634e+13 -8.02057e+07 8.88678e+07 3.72944e+13 -1.64432e+08 8.1686e+07 ENERGY: 3 16704.4353 14792.6283 5673.3043 66.4221 -30718.4347 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1e-06 1.00417e+08 -5.49526e+12 -2.70437e+12 -2.03756e+11 PRESSURE: 4 3.3427e+13 -1.40593e+08 -4.70872e+07 -4.69634e+13 -8.65435e+07 7.78222e+07 3.72944e+13 -1.58501e+08 7.9543e+07 GPRESSURE: 4 3.3427e+13 -1.40584e+08 -4.71001e+07 -4.69634e+13 -8.67352e+07 7.78254e+07 3.72944e+13 -1.58471e+08 7.95756e+07 ENERGY: 4 19448.3900 15665.9098 5711.1731 75.1620 -30715.6364 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.18034e-07 2.18173e+07 -5.49526e+12 -2.70437e+12 -1.33292e+12 PRESSURE: 5 3.3427e+13 -1.33157e+08 -5.7384e+07 -4.69633e+13 -7.9411e+07 1.0444e+08 3.72944e+13 -1.57681e+08 7.90011e+07 GPRESSURE: 5 3.3427e+13 -1.33189e+08 -5.73862e+07 -4.69633e+13 -7.96483e+07 1.04461e+08 3.72944e+13 -1.57577e+08 7.90335e+07 ENERGY: 5 15218.3163 14316.9057 5653.3812 62.3241 -30720.4751 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.81966e-07 2.25078e+07 -5.49526e+12 -3.71276e+12 -2.70437e+12 PRESSURE: 6 3.3427e+13 -1.36403e+08 -5.66744e+07 -4.69632e+13 -8.24542e+07 1.21058e+08 3.72944e+13 -1.47946e+08 7.54248e+07 GPRESSURE: 6 3.3427e+13 -1.36435e+08 -5.6682e+07 -4.69632e+13 -8.26819e+07 1.21079e+08 3.72944e+13 -1.47829e+08 7.54643e+07 ENERGY: 6 14380.3789 14048.2025 5642.3129 60.2148 -30721.8851 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.36068e-07 3.60055e+06 -4.37103e+12 -3.71276e+12 -2.70437e+12 PRESSURE: 7 3.3427e+13 -1.32321e+08 -5.70533e+07 -4.69633e+13 -7.89539e+07 9.71892e+07 3.72944e+13 -1.61453e+08 8.04506e+07 GPRESSURE: 7 3.3427e+13 -1.32345e+08 -5.70651e+07 -4.69633e+13 -7.91974e+07 9.72141e+07 3.72944e+13 -1.61354e+08 8.04728e+07 ENERGY: 7 15766.9814 14492.6865 5660.6915 63.7848 -30719.6642 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.45898e-07 1.25671e+06 -3.71276e+12 -3.28505e+12 -2.70437e+12 PRESSURE: 8 3.3427e+13 -1.32214e+08 -5.66065e+07 -4.69633e+13 -7.91222e+07 9.35768e+07 3.72944e+13 -1.63038e+08 8.10731e+07 GPRESSURE: 8 3.3427e+13 -1.32235e+08 -5.66212e+07 -4.69633e+13 -7.93675e+07 9.36025e+07 3.72944e+13 -1.62945e+08 8.10919e+07 ENERGY: 8 16117.8137 14605.0019 5665.3933 64.7510 -30719.1830 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.01699e-08 566236 -3.71276e+12 -3.28505e+12 -3.04863e+12 PRESSURE: 9 3.3427e+13 -1.32541e+08 -5.72398e+07 -4.69633e+13 -7.90142e+07 9.97356e+07 3.72944e+13 -1.60195e+08 7.99629e+07 GPRESSURE: 9 3.3427e+13 -1.32568e+08 -5.72487e+07 -4.69633e+13 -7.92554e+07 9.97593e+07 3.72944e+13 -1.60095e+08 7.99886e+07 ENERGY: 9 15554.6372 14424.6735 5657.8562 63.2122 -30719.9682 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.57281e-08 174204 -3.43716e+12 -3.28505e+12 -3.04863e+12 PRESSURE: 10 3.3427e+13 -1.32245e+08 -5.69032e+07 -4.69633e+13 -7.89819e+07 9.57397e+07 3.72944e+13 -1.62122e+08 8.07122e+07 GPRESSURE: 10 3.3427e+13 -1.32268e+08 -5.69165e+07 -4.69633e+13 -7.92267e+07 9.57652e+07 3.72944e+13 -1.62025e+08 8.07325e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 15899.9298 14535.2569 5662.4707 64.1480 -30719.4785 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.44419e-08 87968.6 -3.43716e+12 -3.28505e+12 -3.19328e+12 PRESSURE: 11 3.3427e+13 -1.32391e+08 -5.71329e+07 -4.69633e+13 -7.89611e+07 9.81318e+07 3.72944e+13 -1.60998e+08 8.02737e+07 GPRESSURE: 11 3.3427e+13 -1.32416e+08 -5.71437e+07 -4.69633e+13 -7.92037e+07 9.81563e+07 3.72944e+13 -1.60899e+08 8.02972e+07 ENERGY: 11 15685.4688 14466.5811 5659.6022 63.5639 -30719.7794 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.12862e-08 21108.8 -3.34225e+12 -3.28505e+12 -3.19328e+12 PRESSURE: 12 3.3427e+13 -1.32287e+08 -5.69991e+07 -4.69633e+13 -7.89589e+07 9.66248e+07 3.72944e+13 -1.61718e+08 8.05541e+07 GPRESSURE: 12 3.3427e+13 -1.3231e+08 -5.70115e+07 -4.69633e+13 -7.92029e+07 9.66499e+07 3.72944e+13 -1.6162e+08 8.05756e+07 ENERGY: 12 15817.6088 14508.8987 5661.3687 63.9227 -30719.5927 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.31556e-08 15557.6 -3.34225e+12 -3.28505e+12 -3.24943e+12 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 3.82617e+08 PRESSURE: 13 3.34269e+13 -2.52857e+08 -1.05393e+07 -4.69634e+13 3.44945e+07 2.55625e+07 3.72944e+13 1.02948e+07 1.34503e+07 GPRESSURE: 13 3.34269e+13 -2.52844e+08 -1.0551e+07 -4.69634e+13 3.43541e+07 2.55814e+07 3.72944e+13 1.02917e+07 1.34454e+07 ENERGY: 13 17561.3180 14896.6499 5671.8991 69.8123 -30720.2985 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14 3.34269e+13 -2.6986e+08 -1.82951e+06 -4.69634e+13 5.87761e+07 9.74903e+06 3.72944e+13 3.62022e+07 2.36552e+06 GPRESSURE: 14 3.34269e+13 -2.6985e+08 -1.83549e+06 -4.69634e+13 5.87368e+07 9.74516e+06 3.72944e+13 3.61539e+07 2.3822e+06 ENERGY: 14 19930.9883 15427.9577 5686.0438 80.1852 -30722.3610 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15 3.34269e+13 -2.7346e+08 565103 -4.69634e+13 7.15324e+07 2.504e+06 3.72944e+13 4.04567e+07 214398 GPRESSURE: 15 3.34269e+13 -2.73434e+08 584362 -4.69634e+13 7.15505e+07 2.50592e+06 3.72944e+13 4.04391e+07 251731 ENERGY: 15 26537.6811 16844.6692 5715.0049 114.0130 -30727.0550 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16 3.34286e+13 1.58659e+09 1.18624e+09 -4.69616e+13 2.14447e+09 1.31447e+09 3.72956e+13 1.36784e+09 8.4227e+08 GPRESSURE: 16 3.34286e+13 1.58653e+09 1.18629e+09 -4.69616e+13 2.14449e+09 1.31446e+09 3.72956e+13 1.36781e+09 8.42378e+08 ENERGY: 16 47256.1696 21030.8834 5785.0455 221.4998 -30728.4324 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3e-06 2.96996e+09 -8.21219e+11 1.0684e+10 3.79819e+11 PRESSURE: 17 3.34269e+13 -2.75464e+08 1.65992e+06 -4.69634e+13 7.4874e+07 1.28423e+06 3.72944e+13 4.23303e+07 797406 GPRESSURE: 17 3.34269e+13 -2.75446e+08 1.6957e+06 -4.69634e+13 7.49228e+07 1.27464e+06 3.72944e+13 4.23042e+07 884370 ENERGY: 17 33260.3673 18213.0707 5731.1302 150.0014 -30729.5082 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.76393e-06 1.22887e+06 -8.21219e+11 1.0684e+10 2.99237e+11 PRESSURE: 18 3.34269e+13 -2.72944e+08 205651 -4.69634e+13 6.83066e+07 4.08991e+06 3.72944e+13 4.01835e+07 328354 GPRESSURE: 18 3.34269e+13 -2.72921e+08 221756 -4.69634e+13 6.8308e+07 4.09549e+06 3.72944e+13 4.01669e+07 356105 ENERGY: 18 23720.6863 16259.7007 5704.6790 99.1379 -30725.3516 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1459e-06 1.22887e+06 -1.42231e+11 1.0684e+10 2.99237e+11 PRESSURE: 19 3.34269e+13 -2.7395e+08 833232 -4.69634e+13 7.32529e+07 1.75065e+06 3.72944e+13 4.07906e+07 252948 GPRESSURE: 19 3.34269e+13 -2.73925e+08 860478 -4.69634e+13 7.32832e+07 1.75072e+06 3.72944e+13 4.07688e+07 311689 ENERGY: 19 28934.1052 17333.1745 5720.9264 126.8462 -30728.1748 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.73762e-07 152655 -1.42231e+11 1.0684e+10 1.36992e+11 PRESSURE: 20 3.34269e+13 -2.7327e+08 444153 -4.69634e+13 7.04438e+07 3.0171e+06 3.72944e+13 4.0365e+07 228281 GPRESSURE: 20 3.34269e+13 -2.73245e+08 461987 -4.69634e+13 7.04561e+07 3.02045e+06 3.72944e+13 4.03483e+07 260854 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 25418.8720 16614.0369 5711.5826 108.0633 -30726.4306 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.81966e-07 66685.7 -1.42231e+11 -4.20704e+10 1.0684e+10 PRESSURE: 21 3.34269e+13 -2.73155e+08 363139 -4.69634e+13 6.96864e+07 3.38761e+06 3.72944e+13 4.03101e+07 251911 GPRESSURE: 21 3.34269e+13 -2.7313e+08 380305 -4.69634e+13 6.96947e+07 3.39182e+06 3.72944e+13 4.02936e+07 282341 ENERGY: 21 24753.8711 16475.9901 5709.2018 104.5497 -30726.0277 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.36068e-07 14297.8 -7.70776e+10 -4.20704e+10 1.0684e+10 PRESSURE: 22 3.34269e+13 -2.73341e+08 491046 -4.69634e+13 7.08788e+07 2.80924e+06 3.72944e+13 4.03978e+07 219958 GPRESSURE: 22 3.34269e+13 -2.73315e+08 509349 -4.69634e+13 7.08934e+07 2.81207e+06 3.72944e+13 4.03809e+07 254131 ENERGY: 22 25839.9720 16701.0708 5712.9432 110.2978 -30726.6737 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.45898e-07 8925.5 -4.20704e+10 -2.1183e+10 1.0684e+10 PRESSURE: 23 3.34269e+13 -2.73386e+08 519426 -4.69634e+13 7.11357e+07 2.68822e+06 3.72944e+13 4.0419e+07 216778 GPRESSURE: 23 3.34269e+13 -2.73359e+08 538057 -4.69634e+13 7.11517e+07 2.69073e+06 3.72944e+13 4.04019e+07 252078 ENERGY: 23 26104.0869 16755.5160 5713.7492 111.7024 -30726.8210 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.01699e-08 1850.19 -4.20704e+10 -2.1183e+10 -8.28367e+09 PRESSURE: 24 3.34269e+13 -2.73314e+08 473320 -4.69634e+13 7.07156e+07 2.88683e+06 3.72944e+13 4.03852e+07 222648 GPRESSURE: 24 3.34269e+13 -2.73288e+08 491437 -4.69634e+13 7.07292e+07 2.88986e+06 3.72944e+13 4.03683e+07 256180 ENERGY: 24 25678.2147 16667.6721 5712.4322 109.4386 -30726.5813 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.57281e-08 1622.06 -2.91377e+10 -2.1183e+10 -8.28367e+09 PRESSURE: 25 3.34269e+13 -2.73358e+08 501923 -4.69634e+13 7.0978e+07 2.76236e+06 3.72944e+13 4.04058e+07 218574 GPRESSURE: 25 3.34269e+13 -2.73332e+08 520347 -4.69634e+13 7.09931e+07 2.76506e+06 3.72944e+13 4.03888e+07 253163 ENERGY: 25 25940.5068 16721.8080 5713.2540 110.8322 -30726.7304 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.44419e-08 365.5 -2.91377e+10 -2.1183e+10 -1.62664e+10 PRESSURE: 26 3.34269e+13 -2.73331e+08 484298 -4.69634e+13 7.08169e+07 2.83863e+06 3.72944e+13 4.0393e+07 220914 GPRESSURE: 26 3.34269e+13 -2.73305e+08 502529 -4.69634e+13 7.08311e+07 2.84153e+06 3.72944e+13 4.03761e+07 254838 ENERGY: 26 25778.0532 16688.2911 5712.7492 109.9688 -30726.6386 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.12862e-08 133.938 -2.91377e+10 -2.42205e+10 -2.1183e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 8.17154e+07 PRESSURE: 27 3.34269e+13 -2.73247e+08 495785 -4.69634e+13 7.66852e+07 152865 3.72944e+13 3.939e+07 330759 GPRESSURE: 27 3.34269e+13 -2.73262e+08 504667 -4.69634e+13 7.66944e+07 149453 3.72944e+13 3.93529e+07 345286 ENERGY: 27 26464.2917 16824.3915 5716.9546 111.5410 -30733.3326 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28 3.34269e+13 -2.73416e+08 661548 -4.69634e+13 7.7747e+07 -325963 3.72944e+13 3.89863e+07 604059 GPRESSURE: 28 3.34269e+13 -2.73445e+08 676349 -4.69634e+13 7.77198e+07 -311114 3.72944e+13 3.89906e+07 614935 ENERGY: 28 27529.2255 17092.5715 5721.1381 113.4436 -30738.3650 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2e-06 532361 -8.17154e+11 -6.56621e+10 1.57888e+11 PRESSURE: 29 3.34269e+13 -2.73249e+08 499023 -4.69634e+13 7.68757e+07 66585.5 3.72944e+13 3.93487e+07 346766 GPRESSURE: 29 3.34269e+13 -2.73268e+08 508812 -4.69634e+13 7.68838e+07 63981.6 3.72944e+13 3.93118e+07 362072 ENERGY: 29 26588.8884 16854.5439 5717.4521 111.7836 -30734.1000 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1e-06 177060 -6.56621e+10 -3.25214e+10 1.57888e+11 PRESSURE: 30 3.34269e+13 -2.73272e+08 520845 -4.69634e+13 7.72188e+07 -86872.9 3.72944e+13 3.92488e+07 400169 GPRESSURE: 30 3.34269e+13 -2.73296e+08 533022 -4.69634e+13 7.72208e+07 -86407.2 3.72944e+13 3.92194e+07 416795 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 26913.8528 16935.6391 5718.6667 112.3856 -30735.8188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.6764e-07 13487.8 -6.56621e+10 -3.25214e+10 2.80019e+10 PRESSURE: 31 3.34269e+13 -2.73254e+08 504398 -4.69634e+13 7.70195e+07 1939.02 3.72944e+13 3.93121e+07 363890 GPRESSURE: 31 3.34269e+13 -2.73275e+08 515019 -4.69634e+13 7.7026e+07 243.902 3.72944e+13 3.92775e+07 379790 ENERGY: 31 26708.1287 16884.0099 5717.9028 112.0091 -30734.7723 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.64297e-07 5885.75 -6.56621e+10 -3.25214e+10 -8.89463e+09 PRESSURE: 32 3.34269e+13 -2.73248e+08 497514 -4.69634e+13 7.68077e+07 97335.5 3.72944e+13 3.93642e+07 340373 GPRESSURE: 32 3.34269e+13 -2.73266e+08 506985 -4.69634e+13 7.68162e+07 94404.8 3.72944e+13 3.93264e+07 355424 ENERGY: 32 26540.4414 16842.7273 5717.2630 111.6902 -30733.8102 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.78623e-07 1492.5 -4.3316e+10 -3.25214e+10 -8.89463e+09 PRESSURE: 33 3.34269e+13 -2.7325e+08 500745 -4.69634e+13 7.69333e+07 40659.7 3.72944e+13 3.93348e+07 352946 GPRESSURE: 33 3.34269e+13 -2.7327e+08 510840 -4.69634e+13 7.69408e+07 38377.6 3.72944e+13 3.92986e+07 368484 ENERGY: 33 26633.7261 16865.5672 5717.6235 111.8691 -30734.3593 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.25673e-07 816.188 -3.25214e+10 -2.32391e+10 -8.89463e+09 PRESSURE: 34 3.34269e+13 -2.73252e+08 502007 -4.69634e+13 7.69671e+07 25438.2 3.72944e+13 3.93261e+07 356976 GPRESSURE: 34 3.34269e+13 -2.73272e+08 512297 -4.69634e+13 7.69743e+07 23369.5 3.72944e+13 3.92906e+07 372654 ENERGY: 34 26661.8745 16872.5245 5717.7297 111.9223 -30734.5177 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.76703e-08 539.688 -3.25214e+10 -2.32391e+10 -1.76817e+10 PRESSURE: 35 3.34269e+13 -2.7325e+08 500043 -4.69634e+13 7.69117e+07 50364 3.72944e+13 3.93401e+07 350539 GPRESSURE: 35 3.34269e+13 -2.73269e+08 510019 -4.69634e+13 7.69195e+07 47955.7 3.72944e+13 3.93036e+07 365988 ENERGY: 35 26616.4966 16861.3223 5717.5580 111.8363 -30734.2606 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.80029e-08 113.938 -2.67376e+10 -2.32391e+10 -1.76817e+10 PRESSURE: 36 3.34269e+13 -2.73251e+08 501209 -4.69634e+13 7.69464e+07 34777.4 3.72944e+13 3.93315e+07 354465 GPRESSURE: 36 3.34269e+13 -2.7327e+08 511378 -4.69634e+13 7.69538e+07 32575.4 3.72944e+13 3.92956e+07 370057 ENERGY: 36 26644.4384 16868.2118 5717.6640 111.8894 -30734.4200 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.96674e-08 73.625 -2.32391e+10 -2.11024e+10 -1.76817e+10 PRESSURE: 37 3.34269e+13 -2.73251e+08 501506 -4.69634e+13 7.69543e+07 31186 3.72944e+13 3.93294e+07 355416 GPRESSURE: 37 3.34269e+13 -2.73271e+08 511722 -4.69634e+13 7.69617e+07 29034.4 3.72944e+13 3.92937e+07 371041 ENERGY: 37 26651.0833 16869.8542 5717.6891 111.9019 -30734.4575 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.83355e-08 14.3125 -2.32391e+10 -2.11024e+10 -1.9791e+10 PRESSURE: 38 3.34269e+13 -2.73251e+08 501029 -4.69634e+13 7.69414e+07 37014 3.72944e+13 3.93327e+07 353882 GPRESSURE: 38 3.34269e+13 -2.7327e+08 511169 -4.69634e+13 7.69488e+07 34781.2 3.72944e+13 3.92967e+07 369453 ENERGY: 38 26640.3409 16867.1997 5717.6485 111.8816 -30734.3965 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.13319e-08 13.125 -2.32391e+10 -2.19164e+10 -2.11024e+10 NEW SEARCH DIRECTION INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 1.98927e+07 PRESSURE: 39 3.34269e+13 -2.73287e+08 475474 -4.69634e+13 7.71869e+07 -64050.3 3.72944e+13 3.92764e+07 335060 GPRESSURE: 39 3.34269e+13 -2.73286e+08 482399 -4.69634e+13 7.71931e+07 -65491.9 3.72944e+13 3.92683e+07 345785 ENERGY: 39 26927.4630 16938.8825 5718.7442 112.8131 -30734.2044 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40 3.34269e+13 -2.73338e+08 472827 -4.69634e+13 7.73804e+07 -143720 3.72944e+13 3.92139e+07 341080 GPRESSURE: 40 3.34269e+13 -2.73332e+08 478539 -4.69634e+13 7.73853e+07 -144502 3.72944e+13 3.92145e+07 349777 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 27234.2474 17016.0964 5719.8047 113.7849 -30734.1319 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41 3.34269e+13 -2.73522e+08 510454 -4.69634e+13 7.77595e+07 -297511 3.72944e+13 3.90235e+07 394157 GPRESSURE: 41 3.34269e+13 -2.73515e+08 514780 -4.69634e+13 7.77613e+07 -296871 3.72944e+13 3.903e+07 400447 ENERGY: 41 27905.0606 17188.3936 5722.1076 115.8618 -30734.1964 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42 3.34269e+13 -2.74718e+08 940325 -4.69634e+13 7.92528e+07 -884292 3.72944e+13 3.77021e+07 914159 GPRESSURE: 42 3.34269e+13 -2.74712e+08 943268 -4.69634e+13 7.92399e+07 -877710 3.72944e+13 3.77186e+07 917292 ENERGY: 42 29470.4404 17607.5095 5729.3794 120.6560 -30734.8414 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.28485e-06 54565.7 -5.02165e+10 -1.07051e+10 3.82929e+10 PRESSURE: 43 3.34269e+13 -2.73588e+08 529741 -4.69634e+13 7.78639e+07 -339223 3.72944e+13 3.89564e+07 417245 GPRESSURE: 43 3.34269e+13 -2.73582e+08 533821 -4.69634e+13 7.78647e+07 -338182 3.72944e+13 3.8964e+07 423080 ENERGY: 43 28069.9846 17231.5408 5722.7414 116.3671 -30734.2384 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.52323e-06 55692.2 -1.07051e+10 -5.59195e+09 3.82929e+10 PRESSURE: 44 3.34269e+13 -2.73864e+08 620916 -4.69634e+13 7.82495e+07 -491945 3.72944e+13 3.86684e+07 524929 GPRESSURE: 44 3.34269e+13 -2.73858e+08 624397 -4.69634e+13 7.82467e+07 -489434 3.72944e+13 3.8679e+07 529548 ENERGY: 44 28577.2449 17365.9832 5724.9688 117.9170 -30734.4085 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.90125e-07 6155.88 -1.07051e+10 -5.59195e+09 8.07633e+09 PRESSURE: 45 3.34269e+13 -2.73678e+08 557823 -4.69634e+13 7.79954e+07 -391505 3.72944e+13 3.88648e+07 450389 GPRESSURE: 45 3.34269e+13 -2.73671e+08 561653 -4.69634e+13 7.7995e+07 -389961 3.72944e+13 3.88735e+07 455738 ENERGY: 45 28259.7495 17281.5454 5723.5253 116.9473 -30734.2949 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.71905e-07 1126.5 -1.07051e+10 -5.59195e+09 -4.66051e+08 PRESSURE: 46 3.34269e+13 -2.7362e+08 539605 -4.69634e+13 7.79122e+07 -358437 3.72944e+13 3.89237e+07 428917 GPRESSURE: 46 3.34269e+13 -2.73614e+08 543586 -4.69634e+13 7.79125e+07 -357212 3.72944e+13 3.89317e+07 434563 ENERGY: 46 28141.8863 17250.4437 5723.0312 116.5870 -30734.2591 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96671e-07 605.938 -5.59195e+09 -3.6223e+09 -4.66051e+08 PRESSURE: 47 3.34269e+13 -2.73641e+08 546222 -4.69634e+13 7.79432e+07 -370765 3.72944e+13 3.89021e+07 436723 GPRESSURE: 47 3.34269e+13 -2.73635e+08 550144 -4.69634e+13 7.79432e+07 -369421 3.72944e+13 3.89103e+07 442255 ENERGY: 47 28186.6838 17262.2482 5723.2163 116.7240 -30734.2724 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.21549e-07 138.562 -5.59195e+09 -3.6223e+09 -2.41538e+09 PRESSURE: 48 3.34269e+13 -2.73608e+08 535717 -4.69634e+13 7.78935e+07 -350995 3.72944e+13 3.89365e+07 424323 GPRESSURE: 48 3.34269e+13 -2.73601e+08 539735 -4.69634e+13 7.7894e+07 -349841 3.72944e+13 3.89443e+07 430041 ENERGY: 48 28114.3373 17243.1946 5722.9192 116.5028 -30734.2508 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.51215e-08 41.75 -5.59195e+09 -4.37137e+09 -3.6223e+09 PRESSURE: 49 3.34269e+13 -2.736e+08 533389 -4.69634e+13 7.78821e+07 -346460 3.72944e+13 3.89442e+07 421569 GPRESSURE: 49 3.34269e+13 -2.73594e+08 537431 -4.69634e+13 7.78827e+07 -345350 3.72944e+13 3.89519e+07 427331 ENERGY: 49 28097.3636 17238.7323 5722.8507 116.4508 -30734.2461 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.64276e-08 29.5 -4.83614e+09 -4.37137e+09 -3.6223e+09 PRESSURE: 50 3.34269e+13 -2.73612e+08 537183 -4.69634e+13 7.79006e+07 -353821 3.72944e+13 3.89316e+07 426057 GPRESSURE: 50 3.34269e+13 -2.73606e+08 541187 -4.69634e+13 7.7901e+07 -352640 3.72944e+13 3.89395e+07 431747 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 28124.8477 17245.9593 5722.9618 116.5349 -30734.2542 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.86938e-08 6.3125 -4.83614e+09 -4.37137e+09 -4.08492e+09 PRESSURE: 51 3.34269e+13 -2.73605e+08 534821 -4.69634e+13 7.78891e+07 -349257 3.72944e+13 3.89394e+07 423264 GPRESSURE: 51 3.34269e+13 -2.73598e+08 538848 -4.69634e+13 7.78897e+07 -348120 3.72944e+13 3.89472e+07 428999 ENERGY: 51 28107.8492 17241.4886 5722.8929 116.4829 -30734.2490 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.77338e-08 3.75 -4.83614e+09 -4.5487e+09 -4.37137e+09 PRESSURE: 52 3.34269e+13 -2.73603e+08 534272 -4.69634e+13 7.78864e+07 -348187 3.72944e+13 3.89413e+07 422614 GPRESSURE: 52 3.34269e+13 -2.73596e+08 538304 -4.69634e+13 7.7887e+07 -347060 3.72944e+13 3.8949e+07 428359 ENERGY: 52 28103.8423 17240.4351 5722.8768 116.4707 -30734.2486 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.09601e-08 0.8125 -4.65842e+09 -4.5487e+09 -4.37137e+09 NEW SEARCH DIRECTION INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 8.94593e+06 PRESSURE: 53 3.34269e+13 -2.73393e+08 421568 -4.69634e+13 7.73984e+07 -151772 3.72944e+13 3.92459e+07 283534 GPRESSURE: 53 3.34269e+13 -2.73387e+08 425048 -4.69634e+13 7.74017e+07 -151807 3.72944e+13 3.92515e+07 289341 ENERGY: 53 28443.0740 17331.8548 5725.7406 118.2687 -30735.6982 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54 3.34269e+13 -2.73315e+08 364079 -4.69634e+13 7.72156e+07 -76636.6 3.72944e+13 3.93621e+07 221326 GPRESSURE: 54 3.34269e+13 -2.7331e+08 367114 -4.69634e+13 7.72202e+07 -77303.2 3.72944e+13 3.93666e+07 226958 ENERGY: 54 28821.1938 17434.1106 5728.8489 120.0930 -30737.1133 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55 3.34269e+13 -2.73282e+08 304283 -4.69634e+13 7.71044e+07 -28241.3 3.72944e+13 3.94253e+07 169598 GPRESSURE: 55 3.34269e+13 -2.73277e+08 306679 -4.69634e+13 7.71092e+07 -29446.4 3.72944e+13 3.94292e+07 174665 ENERGY: 55 29691.6512 17670.1597 5735.7818 123.7717 -30739.9097 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56 3.34269e+13 -2.73261e+08 222552 -4.69634e+13 7.71277e+07 -32318.1 3.72944e+13 3.94461e+07 123507 GPRESSURE: 56 3.34269e+13 -2.73253e+08 224573 -4.69634e+13 7.71278e+07 -34029.7 3.72944e+13 3.94511e+07 127536 ENERGY: 56 31863.7625 18258.1443 5751.6881 130.8514 -30745.9476 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57 3.34269e+13 -2.73255e+08 108577 -4.69634e+13 7.71856e+07 -35092.1 3.72944e+13 3.94971e+07 71132.1 GPRESSURE: 57 3.34269e+13 -2.7322e+08 111054 -4.69634e+13 7.71439e+07 -45003.8 3.72944e+13 3.94941e+07 75222.8 ENERGY: 57 37498.5873 19731.7750 5787.4235 147.1179 -30758.7601 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58 3.34269e+13 -2.73267e+08 432701 -4.69634e+13 7.72099e+07 23451.4 3.72944e+13 3.95534e+07 962565 GPRESSURE: 58 3.34269e+13 -2.73283e+08 430336 -4.69634e+13 7.70903e+07 11287.4 3.72944e+13 3.95793e+07 981105 ENERGY: 58 53268.7460 23538.6184 5853.3230 202.0129 -30765.6125 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.51621e-05 767740 -1.48191e+10 3.4235e+09 2.75147e+10 PRESSURE: 59 3.34269e+13 -2.73294e+08 26451 -4.69634e+13 7.72952e+07 -275.364 3.72944e+13 3.95763e+07 94850.5 GPRESSURE: 59 3.34269e+13 -2.73271e+08 31195.9 -4.69634e+13 7.72365e+07 -8098.82 3.72944e+13 3.9571e+07 96474.6 ENERGY: 59 42551.7685 21064.1840 5811.9175 168.7668 -30762.4114 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.91495e-06 87454.6 -1.48191e+10 3.4235e+09 6.57601e+09 PRESSURE: 60 3.34269e+13 -2.73241e+08 144754 -4.69634e+13 7.71717e+07 -42251.9 3.72944e+13 3.94829e+07 80937.2 GPRESSURE: 60 3.34269e+13 -2.73214e+08 147148 -4.69634e+13 7.71465e+07 -48123.1 3.72944e+13 3.94856e+07 84172.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 35203.8080 19130.1534 5773.6738 139.4150 -30754.5291 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.05402e-06 23402.5 -1.48191e+10 9.42797e+08 3.4235e+09 PRESSURE: 61 3.34269e+13 -2.7324e+08 151077 -4.69634e+13 7.71699e+07 -42749.1 3.72944e+13 3.94804e+07 83784.5 GPRESSURE: 61 3.34269e+13 -2.73216e+08 153478 -4.69634e+13 7.71491e+07 -47687.1 3.72944e+13 3.9484e+07 87000.6 ENERGY: 61 34845.3811 19037.7827 5771.2522 138.4350 -30753.6942 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12356e-06 23413.3 -1.48191e+10 -8.79491e+08 9.42797e+08 PRESSURE: 62 3.34269e+13 -2.7324e+08 148013 -4.69634e+13 7.71708e+07 -42534.4 3.72944e+13 3.94816e+07 82368.5 GPRESSURE: 62 3.34269e+13 -2.73215e+08 150406 -4.69634e+13 7.7148e+07 -47899.2 3.72944e+13 3.94849e+07 85588.3 ENERGY: 62 35017.2825 19082.0480 5772.4063 138.8992 -30754.0993 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12356e-07 76.75 -8.79491e+08 1.94923e+06 9.42797e+08 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 5.46532e+06 PRESSURE: 63 3.34269e+13 -2.73232e+08 123876 -4.69634e+13 7.71515e+07 -39816.5 3.72944e+13 3.949e+07 59691.6 GPRESSURE: 63 3.34269e+13 -2.73232e+08 122530 -4.69634e+13 7.71561e+07 -41883.4 3.72944e+13 3.94916e+07 64413.5 ENERGY: 63 36972.5410 19556.9135 5782.4346 145.5881 -30754.1410 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64 3.34269e+13 -2.73236e+08 103602 -4.69634e+13 7.71449e+07 -34589 3.72944e+13 3.94989e+07 44336.4 GPRESSURE: 64 3.34269e+13 -2.73237e+08 102625 -4.69634e+13 7.71513e+07 -35814.8 3.72944e+13 3.94978e+07 49378.3 ENERGY: 64 39140.8974 20106.1283 5793.9632 152.8618 -30754.7756 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65 3.34269e+13 -2.73431e+08 -40786.5 -4.69634e+13 7.745e+07 148646 3.72944e+13 3.96932e+07 131081 GPRESSURE: 65 3.34269e+13 -2.73439e+08 -49468.2 -4.69634e+13 7.74654e+07 159012 3.72944e+13 3.96945e+07 143368 ENERGY: 65 44191.6498 21353.7211 5815.0016 169.0086 -30757.6159 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.63491e-06 323909 -8.72236e+09 -4.28038e+09 2.24216e+10 PRESSURE: 66 3.34269e+13 -2.73237e+08 99719.9 -4.69634e+13 7.71445e+07 -33523.5 3.72944e+13 3.95009e+07 41897.5 GPRESSURE: 66 3.34269e+13 -2.73239e+08 98495.9 -4.69634e+13 7.71512e+07 -34317 3.72944e+13 3.94995e+07 47170.8 ENERGY: 66 39600.7843 20223.3028 5795.8495 154.3842 -30754.9535 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.42328e-06 325490 -4.28038e+09 -2.78272e+09 2.24216e+10 PRESSURE: 67 3.34269e+13 -2.73238e+08 96104.2 -4.69634e+13 7.71446e+07 -32439.8 3.72944e+13 3.95028e+07 39950.9 GPRESSURE: 67 3.34269e+13 -2.7324e+08 94443.7 -4.69634e+13 7.71518e+07 -32624.8 3.72944e+13 3.95013e+07 45586.6 ENERGY: 67 40022.5619 20330.5706 5797.6031 155.7727 -30755.1320 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.98095e-06 326238 -2.78272e+09 -8.57634e+08 2.24216e+10 PRESSURE: 68 3.34269e+13 -2.7324e+08 92648 -4.69634e+13 7.71454e+07 -31243.7 3.72944e+13 3.95048e+07 38473.5 GPRESSURE: 68 3.34269e+13 -2.73242e+08 90322.4 -4.69634e+13 7.71532e+07 -30570.4 3.72944e+13 3.95034e+07 44643.1 ENERGY: 68 40408.7193 20428.4596 5799.2435 157.0370 -30755.3059 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.5638e-07 748.375 -2.78272e+09 -8.57634e+08 1.6704e+09 PRESSURE: 69 3.34269e+13 -2.73239e+08 94880.8 -4.69634e+13 7.71448e+07 -32038.6 3.72944e+13 3.95035e+07 39380.7 GPRESSURE: 69 3.34269e+13 -2.73241e+08 93015.6 -4.69634e+13 7.71522e+07 -31955.6 3.72944e+13 3.9502e+07 45181.6 ENERGY: 69 40161.7114 20365.8873 5798.1912 156.2291 -30755.1932 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.58285e-07 177 -8.57634e+08 -5.03912e+07 1.6704e+09 PRESSURE: 70 3.34269e+13 -2.73239e+08 94662.3 -4.69634e+13 7.71449e+07 -31964.7 3.72944e+13 3.95036e+07 39284.2 GPRESSURE: 70 3.34269e+13 -2.73241e+08 92757.2 -4.69634e+13 7.71523e+07 -31829.9 3.72944e+13 3.95021e+07 45117.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 40186.2966 20372.1225 5798.2955 156.3097 -30755.2044 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.52631e-07 60.125 -8.57634e+08 -5.03912e+07 1.03318e+08 PRESSURE: 71 3.34269e+13 -2.73239e+08 94807.5 -4.69634e+13 7.71448e+07 -32013.9 3.72944e+13 3.95035e+07 39348.2 GPRESSURE: 71 3.34269e+13 -2.73241e+08 92929.1 -4.69634e+13 7.71522e+07 -31913.7 3.72944e+13 3.95021e+07 45159.8 ENERGY: 71 40169.9669 20367.9812 5798.2262 156.2562 -30755.1971 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.28505e-08 0.8125 -5.03912e+07 841693 1.03318e+08 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 933388 PRESSURE: 72 3.34269e+13 -2.7324e+08 88596.4 -4.69634e+13 7.71356e+07 -33828.6 3.72944e+13 3.95009e+07 30456.3 GPRESSURE: 72 3.34269e+13 -2.73241e+08 88304.2 -4.69634e+13 7.71427e+07 -35161.9 3.72944e+13 3.9499e+07 34557.3 ENERGY: 72 40698.9985 20506.8876 5801.9892 159.5804 -30754.3488 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73 3.34269e+13 -2.73243e+08 82245.9 -4.69634e+13 7.71322e+07 -32550.4 3.72944e+13 3.95014e+07 24902.5 GPRESSURE: 73 3.34269e+13 -2.73244e+08 82254.8 -4.69634e+13 7.71396e+07 -33724.5 3.72944e+13 3.94996e+07 28569.5 ENERGY: 73 41278.6313 20658.0613 5805.6308 163.0670 -30753.5420 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74 3.34269e+13 -2.73247e+08 71135.6 -4.69634e+13 7.71282e+07 -29724.6 3.72944e+13 3.95024e+07 16689.2 GPRESSURE: 74 3.34269e+13 -2.73248e+08 71422.9 -4.69634e+13 7.71358e+07 -30520.1 3.72944e+13 3.95009e+07 19939.4 ENERGY: 74 42565.7743 21018.0449 5812.5259 170.4854 -30752.0189 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75 3.34269e+13 -2.73257e+08 54723.4 -4.69634e+13 7.71214e+07 -24433.4 3.72944e+13 3.95017e+07 6299.94 GPRESSURE: 75 3.34269e+13 -2.7326e+08 55166.7 -4.69634e+13 7.71295e+07 -24715.4 3.72944e+13 3.95017e+07 9294.47 ENERGY: 75 45617.1935 21863.1505 5828.7343 186.8280 -30749.2748 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76 3.34269e+13 -2.73237e+08 10651.1 -4.69634e+13 7.72079e+07 -5927.33 3.72944e+13 3.95054e+07 4709.17 GPRESSURE: 76 3.34269e+13 -2.73344e+08 654.748 -4.69634e+13 7.72456e+07 -4381.12 3.72944e+13 3.95469e+07 12103.5 ENERGY: 76 54979.6951 24036.8170 5864.6445 224.3240 -30745.8386 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.69613e-05 173572 -1.38545e+09 -5.09924e+08 6.50244e+09 PRESSURE: 77 3.34269e+13 -2.73259e+08 52159 -4.69634e+13 7.712e+07 -23258.4 3.72944e+13 3.95013e+07 4814.46 GPRESSURE: 77 3.34269e+13 -2.73264e+08 52501.7 -4.69634e+13 7.71285e+07 -23441.1 3.72944e+13 3.95021e+07 7835.93 ENERGY: 77 46332.4722 22044.3908 5832.2036 190.3045 -30748.7693 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.46409e-05 174541 -5.09924e+08 -2.64785e+08 6.50244e+09 PRESSURE: 78 3.34269e+13 -2.7326e+08 49973.3 -4.69634e+13 7.7119e+07 -22121.1 3.72944e+13 3.9501e+07 3600.04 GPRESSURE: 78 3.34269e+13 -2.73269e+08 50118.9 -4.69634e+13 7.7128e+07 -22225.1 3.72944e+13 3.95029e+07 6679.84 ENERGY: 78 47014.2022 22214.0416 5835.4696 193.4875 -30748.3271 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.21768e-05 174806 -2.64785e+08 4.60804e+07 6.50244e+09 PRESSURE: 79 3.34269e+13 -2.7326e+08 50272.5 -4.69634e+13 7.71191e+07 -22285.5 3.72944e+13 3.95011e+07 3762.39 GPRESSURE: 79 3.34269e+13 -2.73269e+08 50453.8 -4.69634e+13 7.7128e+07 -22399 3.72944e+13 3.95027e+07 6831.75 ENERGY: 79 46916.9413 22190.0091 5835.0097 193.0408 -30748.3881 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.21768e-06 270.625 -2.64785e+08 -4.89121e+06 4.60804e+07 PRESSURE: 80 3.34269e+13 -2.7326e+08 50242.5 -4.69634e+13 7.71191e+07 -22269.1 3.72944e+13 3.95011e+07 3746.05 GPRESSURE: 80 3.34269e+13 -2.73269e+08 50420.4 -4.69634e+13 7.7128e+07 -22381.7 3.72944e+13 3.95028e+07 6816.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 46926.6343 22192.4066 5835.0557 193.0854 -30748.3819 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.09122e-07 6.3125 -4.89121e+06 71848.4 4.60804e+07 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 90107.8 PRESSURE: 81 3.34269e+13 -2.73262e+08 47229.4 -4.69634e+13 7.71168e+07 -18885.5 3.72944e+13 3.94987e+07 2525.75 GPRESSURE: 81 3.34269e+13 -2.73262e+08 47891.2 -4.69634e+13 7.71246e+07 -19135.6 3.72944e+13 3.94984e+07 4925.16 ENERGY: 81 46476.9568 22174.9563 5835.8304 193.5103 -30746.8270 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82 3.34269e+13 -2.73263e+08 44067.9 -4.69634e+13 7.71154e+07 -15980.9 3.72944e+13 3.94967e+07 1644.6 GPRESSURE: 82 3.34269e+13 -2.73263e+08 44675.7 -4.69634e+13 7.71226e+07 -16278.6 3.72944e+13 3.94963e+07 3702.13 ENERGY: 82 46092.9390 22176.2408 5836.8670 194.0327 -30745.2526 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83 3.34269e+13 -2.73264e+08 38555.1 -4.69634e+13 7.71141e+07 -11233.1 3.72944e+13 3.94933e+07 154.512 GPRESSURE: 83 3.34269e+13 -2.73263e+08 39096.7 -4.69634e+13 7.71206e+07 -11536.8 3.72944e+13 3.9493e+07 1771.84 ENERGY: 83 45526.0520 22233.0472 5839.7331 195.4043 -30742.3356 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84 3.34269e+13 -2.73261e+08 32019.2 -4.69634e+13 7.71148e+07 -4274.83 3.72944e+13 3.94862e+07 -1969.7 GPRESSURE: 84 3.34269e+13 -2.73258e+08 32392.1 -4.69634e+13 7.71194e+07 -4455.13 3.72944e+13 3.94889e+07 -998.886 ENERGY: 84 45222.0149 22538.5547 5848.2280 199.7175 -30737.6787 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85 3.3427e+13 -2.65007e+08 -7.9896e+07 -4.69634e+13 8.12517e+07 -3.84535e+07 3.72943e+13 993474 3.73344e+08 GPRESSURE: 85 3.3427e+13 -2.65031e+08 -7.98908e+07 -4.69634e+13 8.12876e+07 -3.84576e+07 3.72943e+13 1.06785e+06 3.73327e+08 ENERGY: 85 48054.7891 23926.6974 5872.4184 216.9224 -30727.7864 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000166931 2.52471e+08 -2.2017e+08 -2.7856e+07 -2.08275e+09 PRESSURE: 86 3.34269e+13 -2.7326e+08 31515.1 -4.69634e+13 7.71155e+07 -3062.8 3.72944e+13 3.94845e+07 -1908.39 GPRESSURE: 86 3.34269e+13 -2.73255e+08 31761.7 -4.69634e+13 7.71196e+07 -3192.46 3.72944e+13 3.9489e+07 -1182.49 ENERGY: 86 45296.7520 22629.4332 5850.2409 200.8744 -30736.8402 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000111287 2.52471e+08 -2.7856e+07 1.30582e+07 -2.08275e+09 PRESSURE: 87 3.34269e+13 -2.7326e+08 31669.5 -4.69634e+13 7.71152e+07 -3455.6 3.72944e+13 3.9485e+07 -1934.09 GPRESSURE: 87 3.34269e+13 -2.73256e+08 31960.8 -4.69634e+13 7.71195e+07 -3600.35 3.72944e+13 3.9489e+07 -1123.2 ENERGY: 87 45268.2379 22599.5717 5849.5981 200.4977 -30737.1068 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.11287e-05 106.812 -2.7856e+07 -355965 1.30582e+07 PRESSURE: 88 3.34269e+13 -2.7326e+08 31654.1 -4.69634e+13 7.71153e+07 -3416.93 3.72944e+13 3.9485e+07 -1931.32 GPRESSURE: 88 3.34269e+13 -2.73256e+08 31941.2 -4.69634e+13 7.71195e+07 -3560.1 3.72944e+13 3.9489e+07 -1128.64 ENERGY: 88 45270.8845 22602.5086 5849.6620 200.5349 -30737.0804 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.96811e-06 106.812 -2.7856e+07 -355965 922105 PRESSURE: 89 3.34269e+13 -2.7326e+08 31665.6 -4.69634e+13 7.71152e+07 -3445.95 3.72944e+13 3.9485e+07 -1933.4 GPRESSURE: 89 3.34269e+13 -2.73256e+08 31955.9 -4.69634e+13 7.71195e+07 -3590.3 3.72944e+13 3.9489e+07 -1124.56 ENERGY: 89 45268.8953 22600.3049 5849.6141 200.5070 -30737.1001 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.70473e-06 106.812 -2.7856e+07 -355965 -37137.7 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 69962.2 PRESSURE: 90 3.34269e+13 -2.73272e+08 24149.1 -4.69634e+13 7.71073e+07 -2962.39 3.72944e+13 3.94917e+07 -3259.09 GPRESSURE: 90 3.34269e+13 -2.7327e+08 24472.2 -4.69634e+13 7.7113e+07 -3102.69 3.72944e+13 3.94915e+07 -2244.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 43440.9552 22500.2486 5847.5975 195.9008 -30729.1390 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91 3.34269e+13 -2.73278e+08 21460.3 -4.69634e+13 7.71039e+07 -663.765 3.72944e+13 3.94953e+07 -779.333 GPRESSURE: 91 3.34269e+13 -2.73277e+08 23243 -4.69634e+13 7.71113e+07 -458.184 3.72944e+13 3.94932e+07 2985.77 ENERGY: 91 42513.5615 22595.1554 5846.0066 192.7646 -30722.8699 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92 3.34269e+13 -2.73179e+08 18182.6 -4.69634e+13 7.71404e+07 7745.76 3.72944e+13 3.94961e+07 70.7356 GPRESSURE: 92 3.34269e+13 -2.73221e+08 95441.5 -4.69634e+13 7.71307e+07 36307.1 3.72944e+13 3.94956e+07 4081.63 ENERGY: 92 43264.5275 23389.0742 5848.4987 190.6281 -30712.5317 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00010367 196200 -1.38456e+08 9.88835e+07 -3.88161e+08 PRESSURE: 93 3.34269e+13 -2.73277e+08 21817.8 -4.69634e+13 7.71047e+07 -1703.82 3.72944e+13 3.94943e+07 -2122.91 GPRESSURE: 93 3.34269e+13 -2.73274e+08 22411.8 -4.69634e+13 7.71116e+07 -1869.87 3.72944e+13 3.94936e+07 -396.942 ENERGY: 93 42716.7895 22542.0204 5846.4696 193.6356 -30724.8251 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.45566e-05 2074.44 -1.38456e+08 -2.91326e+07 9.88835e+07 PRESSURE: 94 3.34269e+13 -2.73277e+08 21640.4 -4.69634e+13 7.71044e+07 -1465.07 3.72944e+13 3.94945e+07 -1859.27 GPRESSURE: 94 3.34269e+13 -2.73275e+08 22396.5 -4.69634e+13 7.71115e+07 -1595.08 3.72944e+13 3.94936e+07 180.973 ENERGY: 94 42652.3778 22554.3395 5846.2945 193.3861 -30724.2911 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.13354e-05 336.375 -2.91326e+07 -5.16944e+06 9.88835e+07 PRESSURE: 95 3.34269e+13 -2.73277e+08 21600.3 -4.69634e+13 7.71044e+07 -1396.04 3.72944e+13 3.94946e+07 -1778.16 GPRESSURE: 95 3.34269e+13 -2.73275e+08 22413.8 -4.69634e+13 7.71115e+07 -1511.04 3.72944e+13 3.94936e+07 368.539 ENERGY: 95 42636.1333 22557.9448 5846.2480 193.3203 -30724.1471 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.28299e-06 337.688 -5.16944e+06 2.28578e+06 9.88835e+07 PRESSURE: 96 3.34269e+13 -2.73277e+08 21611.7 -4.69634e+13 7.71044e+07 -1416.65 3.72944e+13 3.94946e+07 -1802.6 GPRESSURE: 96 3.34269e+13 -2.73275e+08 22407.6 -4.69634e+13 7.71115e+07 -1536.36 3.72944e+13 3.94936e+07 311.57 ENERGY: 96 42640.8754 22556.8687 5846.2616 193.3396 -30724.1895 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.28299e-07 1.625 -5.16944e+06 35155.8 2.28578e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 52379.9 PRESSURE: 97 3.34269e+13 -2.7328e+08 19002.8 -4.69634e+13 7.7101e+07 -865.721 3.72944e+13 3.94962e+07 -2339.23 GPRESSURE: 97 3.34269e+13 -2.73279e+08 19558.3 -4.69634e+13 7.71042e+07 -656.259 3.72944e+13 3.94958e+07 -718.058 ENERGY: 97 40339.5832 22389.9198 5840.0624 186.7314 -30719.1771 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98 3.34269e+13 -2.7328e+08 17504.8 -4.69634e+13 7.71068e+07 5229.62 3.72944e+13 3.95021e+07 801.318 GPRESSURE: 98 3.34269e+13 -2.7328e+08 18765.9 -4.69634e+13 7.71043e+07 11862.7 3.72944e+13 3.94985e+07 6593.84 ENERGY: 98 38667.5107 22381.3509 5836.6927 181.5730 -30713.8258 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.479e-05 6605.75 -5.23799e+08 -1.18725e+08 9.61714e+08 PRESSURE: 99 3.34269e+13 -2.7328e+08 18448.4 -4.69634e+13 7.71007e+07 -449.223 3.72944e+13 3.94967e+07 -2251.99 GPRESSURE: 99 3.34269e+13 -2.73279e+08 18939.2 -4.69634e+13 7.71037e+07 -131.722 3.72944e+13 3.94963e+07 -582.554 ENERGY: 99 39851.6377 22370.2593 5838.9016 185.2612 -30717.8162 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.2395e-05 4413.38 -1.18725e+08 -8.0024e+07 9.61714e+08 PRESSURE: 100 3.34269e+13 -2.73281e+08 18215.8 -4.69634e+13 7.71007e+07 -201.202 3.72944e+13 3.94969e+07 -2173.65 GPRESSURE: 100 3.34269e+13 -2.73279e+08 18688.7 -4.69634e+13 7.71035e+07 229.375 3.72944e+13 3.94965e+07 -432.993 Info: Initial time: 48 CPUs 0.111898 s/step 0.647556 days/ns 63697 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 39653.4152 22365.0069 5838.3609 184.6549 -30717.2237 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.39858e-05 4657.81 -8.0024e+07 -5.28035e+07 9.61714e+08 PRESSURE: 101 3.34269e+13 -2.73281e+08 18088.9 -4.69634e+13 7.71007e+07 -32.3167 3.72944e+13 3.94971e+07 -2112.04 GPRESSURE: 101 3.34269e+13 -2.73279e+08 18556.5 -4.69634e+13 7.71034e+07 494.832 3.72944e+13 3.94966e+07 -308.651 ENERGY: 101 39545.6257 22362.9996 5838.0695 184.3231 -30716.8911 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.03508e-05 4745 -5.28035e+07 -3.22452e+07 9.61714e+08 PRESSURE: 102 3.34269e+13 -2.73281e+08 17977.6 -4.69634e+13 7.71008e+07 144.933 3.72944e+13 3.94973e+07 -2041.52 GPRESSURE: 102 3.34269e+13 -2.73279e+08 18444.8 -4.69634e+13 7.71033e+07 788.696 3.72944e+13 3.94967e+07 -161.867 ENERGY: 102 39450.5121 22361.7994 5837.8230 184.0290 -30716.5897 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.83157e-05 4783.69 -3.22452e+07 -9.01074e+06 9.61714e+08 PRESSURE: 103 3.34269e+13 -2.73281e+08 17880.6 -4.69634e+13 7.71009e+07 330.513 3.72944e+13 3.94974e+07 -1962.25 GPRESSURE: 103 3.34269e+13 -2.73279e+08 18352.1 -4.69634e+13 7.71033e+07 1111.27 3.72944e+13 3.94968e+07 7.07316 ENERGY: 103 39366.4087 22361.2326 5837.6184 183.7681 -30716.3182 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.47999e-06 38.6875 -3.22452e+07 -9.01074e+06 1.69813e+07 PRESSURE: 104 3.34269e+13 -2.73281e+08 17942.3 -4.69634e+13 7.71008e+07 208.449 3.72944e+13 3.94973e+07 -2014.94 GPRESSURE: 104 3.34269e+13 -2.73279e+08 18410.5 -4.69634e+13 7.71033e+07 897.492 3.72944e+13 3.94968e+07 -105.647 ENERGY: 104 39420.1262 22361.5386 5837.7474 183.9348 -30716.4923 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.64842e-06 8.625 -9.01074e+06 -295303 1.69813e+07 PRESSURE: 105 3.34269e+13 -2.73281e+08 17936.1 -4.69634e+13 7.71008e+07 220.117 3.72944e+13 3.94973e+07 -2009.99 GPRESSURE: 105 3.34269e+13 -2.73279e+08 18404.5 -4.69634e+13 7.71033e+07 917.671 3.72944e+13 3.94968e+07 -95.1224 ENERGY: 105 39414.7286 22361.4988 5837.7342 183.9181 -30716.4747 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.97994e-07 2.8125 -9.01074e+06 -295303 1.32783e+06 PRESSURE: 106 3.34269e+13 -2.73281e+08 17941.7 -4.69634e+13 7.71008e+07 209.605 3.72944e+13 3.94973e+07 -2014.45 GPRESSURE: 106 3.34269e+13 -2.73279e+08 18409.9 -4.69634e+13 7.71033e+07 899.493 3.72944e+13 3.94968e+07 -104.607 ENERGY: 106 39419.5862 22361.5345 5837.7461 183.9332 -30716.4904 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.05602e-07 0.125 -295303 -133926 1.32783e+06 PRESSURE: 107 3.34269e+13 -2.73281e+08 17941.2 -4.69634e+13 7.71008e+07 210.655 3.72944e+13 3.94973e+07 -2014.01 GPRESSURE: 107 3.34269e+13 -2.73279e+08 18409.3 -4.69634e+13 7.71033e+07 901.305 3.72944e+13 3.94968e+07 -103.662 ENERGY: 107 39419.1002 22361.5309 5837.7449 183.9317 -30716.4889 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.50422e-08 0.125 -133926 11491.2 1.32783e+06 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 22775.2 PRESSURE: 108 3.34269e+13 -2.73281e+08 17793.2 -4.69634e+13 7.71002e+07 -917.382 3.72944e+13 3.94974e+07 -2455.83 GPRESSURE: 108 3.34269e+13 -2.73279e+08 18084.3 -4.69634e+13 7.71032e+07 -785.328 3.72944e+13 3.94972e+07 -957.46 ENERGY: 108 38174.8827 22185.2308 5834.1004 180.4990 -30715.1638 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109 3.34269e+13 -2.7328e+08 17668.6 -4.69634e+13 7.71004e+07 -1530.26 3.72944e+13 3.94978e+07 -2558.71 GPRESSURE: 109 3.34269e+13 -2.73279e+08 17895.4 -4.69634e+13 7.71033e+07 -1444.74 3.72944e+13 3.94976e+07 -1122.76 ENERGY: 109 37006.1950 22030.1115 5831.1515 177.2755 -30713.7877 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110 3.34269e+13 -2.7328e+08 17348.1 -4.69634e+13 7.71008e+07 -2398.57 3.72944e+13 3.94986e+07 -2493.87 GPRESSURE: 110 3.34269e+13 -2.73279e+08 17517.6 -4.69634e+13 7.71035e+07 -2292.78 3.72944e+13 3.94984e+07 -1045.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 34887.0010 21783.0525 5826.1905 171.4124 -30710.9937 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111 3.34269e+13 -2.7328e+08 16486.3 -4.69634e+13 7.71019e+07 -3351.52 3.72944e+13 3.95003e+07 -1782.11 GPRESSURE: 111 3.34269e+13 -2.73279e+08 16630.7 -4.69634e+13 7.71037e+07 -3074.4 3.72944e+13 3.94999e+07 -113.728 ENERGY: 111 31548.2781 21528.5720 5816.3300 161.7780 -30705.4633 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112 3.34269e+13 -2.7328e+08 14738.8 -4.69634e+13 7.71048e+07 -3999.92 3.72944e+13 3.95036e+07 1234.84 GPRESSURE: 112 3.34269e+13 -2.7328e+08 15257.6 -4.69634e+13 7.7104e+07 -2234.17 3.72944e+13 3.95023e+07 3968.38 ENERGY: 112 28847.7244 21871.6116 5815.4099 149.6298 -30694.3508 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113 3.34269e+13 -2.70073e+08 1.05837e+06 -4.69634e+13 8.12979e+07 1.74682e+06 3.72944e+13 4.12639e+07 1.44088e+06 GPRESSURE: 113 3.34269e+13 -2.70067e+08 1.03274e+06 -4.69634e+13 8.12545e+07 1.8113e+06 3.72944e+13 4.1216e+07 1.51054e+06 ENERGY: 113 41218.8154 25936.1995 5898.5774 151.3708 -30664.1400 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000449786 5.44333e+06 -4.48495e+07 3.91992e+07 2.31621e+09 PRESSURE: 114 3.34269e+13 -2.7328e+08 15375.6 -4.69634e+13 7.71034e+07 -3690.38 3.72944e+13 3.95023e+07 -259.162 GPRESSURE: 114 3.34269e+13 -2.73279e+08 15558.6 -4.69634e+13 7.71039e+07 -2828.12 3.72944e+13 3.95013e+07 1928.22 ENERGY: 114 29316.0393 21623.7663 5812.4900 153.7520 -30699.1931 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000149929 2022.88 -4.48495e+07 -2.80703e+06 3.91992e+07 PRESSURE: 115 3.34269e+13 -2.7328e+08 15296.7 -4.69634e+13 7.71035e+07 -3709.09 3.72944e+13 3.95024e+07 -121.277 GPRESSURE: 115 3.34269e+13 -2.73279e+08 15490.8 -4.69634e+13 7.71039e+07 -2779.85 3.72944e+13 3.95014e+07 2114.12 ENERGY: 115 29221.2545 21640.3799 5812.5756 153.2693 -30698.7192 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.41822e-05 1043.06 -2.80703e+06 524036 3.91992e+07 PRESSURE: 116 3.34269e+13 -2.7328e+08 15308.8 -4.69634e+13 7.71035e+07 -3706.07 3.72944e+13 3.95024e+07 -142.795 GPRESSURE: 116 3.34269e+13 -2.73279e+08 15501 -4.69634e+13 7.71039e+07 -2787.46 3.72944e+13 3.95013e+07 2085.09 ENERGY: 116 29235.2424 21637.7324 5812.5345 153.3430 -30698.7931 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.41822e-06 7.6875 -2.80703e+06 2858.28 524036 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 19467 PRESSURE: 117 3.34269e+13 -2.73279e+08 14030.5 -4.69634e+13 7.71009e+07 -3637.93 3.72944e+13 3.95011e+07 -225.846 GPRESSURE: 117 3.34269e+13 -2.73279e+08 14097.6 -4.69634e+13 7.71023e+07 -3101.19 3.72944e+13 3.9501e+07 1198.05 ENERGY: 117 27914.7296 21626.3027 5809.8183 146.6127 -30693.4932 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118 3.34269e+13 -2.73278e+08 13103.3 -4.69634e+13 7.70995e+07 -2966.01 3.72944e+13 3.95002e+07 828.121 GPRESSURE: 118 3.34269e+13 -2.73279e+08 12862.3 -4.69634e+13 7.71007e+07 -2373.39 3.72944e+13 3.95001e+07 2243.9 ENERGY: 118 27545.5020 21818.5407 5813.6628 140.9845 -30688.8120 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119 3.34269e+13 -2.73276e+08 11187.1 -4.69634e+13 7.71014e+07 -1792.67 3.72944e+13 3.9498e+07 4835.86 GPRESSURE: 119 3.34269e+13 -2.73277e+08 9804.01 -4.69634e+13 7.70999e+07 958.408 3.72944e+13 3.94963e+07 8608.51 ENERGY: 119 29467.1498 23061.3982 5839.1377 132.6114 -30680.1271 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000181867 8878.31 -2.61925e+07 1.00106e+07 2.28883e+08 PRESSURE: 120 3.34269e+13 -2.73279e+08 13342.4 -4.69634e+13 7.70998e+07 -3145.94 3.72944e+13 3.95004e+07 502.567 GPRESSURE: 120 3.34269e+13 -2.73279e+08 13213.8 -4.69634e+13 7.71011e+07 -2572.09 3.72944e+13 3.95003e+07 1892.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 27555.0256 21737.9190 5812.0494 142.4375 -30690.0695 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.06225e-05 573.562 -2.61925e+07 -63101.5 1.00106e+07 PRESSURE: 121 3.34269e+13 -2.73279e+08 13318.1 -4.69634e+13 7.70998e+07 -3127.66 3.72944e+13 3.95004e+07 533.908 GPRESSURE: 121 3.34269e+13 -2.73279e+08 13179.3 -4.69634e+13 7.7101e+07 -2552.04 3.72944e+13 3.95003e+07 1925.42 ENERGY: 121 27550.9577 21744.9420 5812.1838 142.2887 -30689.9428 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.55395e-05 573.562 -2.61925e+07 -63101.5 929872 PRESSURE: 122 3.34269e+13 -2.73279e+08 13340 -4.69634e+13 7.70998e+07 -3144.11 3.72944e+13 3.95004e+07 505.688 GPRESSURE: 122 3.34269e+13 -2.73279e+08 13210.4 -4.69634e+13 7.71011e+07 -2570.09 3.72944e+13 3.95003e+07 1895.82 ENERGY: 122 27554.5874 21738.6112 5812.0626 142.4225 -30690.0571 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.67589e-06 0.75 -63101.5 36104.2 929872 PRESSURE: 123 3.34269e+13 -2.73279e+08 13341.2 -4.69634e+13 7.70998e+07 -3145.02 3.72944e+13 3.95004e+07 504.124 GPRESSURE: 123 3.34269e+13 -2.73279e+08 13212.1 -4.69634e+13 7.71011e+07 -2571.08 3.72944e+13 3.95003e+07 1894.18 ENERGY: 123 27554.8056 21738.2648 5812.0560 142.4300 -30690.0631 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.67589e-07 0 -63101.5 -13501.3 36104.2 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 6588.21 PRESSURE: 124 3.34269e+13 -2.73278e+08 12399 -4.69634e+13 7.70978e+07 -1635.37 3.72944e+13 3.95001e+07 1420.35 GPRESSURE: 124 3.34269e+13 -2.73278e+08 12433.3 -4.69634e+13 7.70995e+07 -1431.13 3.72944e+13 3.94998e+07 2548.88 ENERGY: 124 25377.8345 21432.0479 5810.4620 140.4287 -30691.3436 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125 3.34269e+13 -2.73277e+08 11387.5 -4.69634e+13 7.70968e+07 -27.0246 3.72944e+13 3.94993e+07 2692.2 GPRESSURE: 125 3.34269e+13 -2.73276e+08 11482.7 -4.69634e+13 7.70984e+07 130.645 3.72944e+13 3.9499e+07 3498.81 ENERGY: 125 23594.8665 21264.8170 5808.5234 139.3676 -30692.5568 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126 3.34269e+13 -2.73273e+08 6999.53 -4.69634e+13 7.70964e+07 6911.86 3.72944e+13 3.94958e+07 7870.87 GPRESSURE: 126 3.34269e+13 -2.73271e+08 7907.01 -4.69634e+13 7.70981e+07 7041.51 3.72944e+13 3.94948e+07 8433 ENERGY: 126 21299.0450 21230.5822 5807.0064 140.1047 -30695.0768 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000237827 2878.88 -3.32358e+07 -1.22229e+07 5.99628e+07 PRESSURE: 127 3.34269e+13 -2.73276e+08 10892.5 -4.69634e+13 7.70966e+07 781.145 3.72944e+13 3.94989e+07 3345.49 GPRESSURE: 127 3.34269e+13 -2.73276e+08 11037.6 -4.69634e+13 7.70981e+07 943.819 3.72944e+13 3.94985e+07 4027.97 ENERGY: 127 22995.0754 21228.9482 5807.8501 139.2057 -30693.0462 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000158551 3115.56 -1.22229e+07 -2.40052e+06 5.99628e+07 PRESSURE: 128 3.34269e+13 -2.73276e+08 10667.6 -4.69634e+13 7.70965e+07 1146.55 3.72944e+13 3.94987e+07 3637.86 GPRESSURE: 128 3.34269e+13 -2.73275e+08 10841.5 -4.69634e+13 7.7098e+07 1313.3 3.72944e+13 3.94983e+07 4275.32 ENERGY: 128 22776.0170 21219.0772 5807.6165 139.1839 -30693.2422 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000126656 3119 -2.40052e+06 1.91854e+06 5.99628e+07 PRESSURE: 129 3.34269e+13 -2.73276e+08 10768.5 -4.69634e+13 7.70965e+07 982.863 3.72944e+13 3.94988e+07 3507.13 GPRESSURE: 129 3.34269e+13 -2.73276e+08 10929.1 -4.69634e+13 7.7098e+07 1147.74 3.72944e+13 3.94984e+07 4163.89 ENERGY: 129 22870.6282 21223.1049 5807.7163 139.1905 -30693.1562 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.26656e-05 8.625 -2.40052e+06 -7248.58 1.91854e+06 PRESSURE: 130 3.34269e+13 -2.73276e+08 10758.6 -4.69634e+13 7.70965e+07 998.96 3.72944e+13 3.94988e+07 3520.01 GPRESSURE: 130 3.34269e+13 -2.73276e+08 10920.4 -4.69634e+13 7.7098e+07 1164.02 3.72944e+13 3.94984e+07 4174.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 22861.0727 21222.6815 5807.7061 139.1896 -30693.1645 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.67245e-06 8.625 -2.40052e+06 -7248.58 182894 PRESSURE: 131 3.34269e+13 -2.73276e+08 10767.5 -4.69634e+13 7.70965e+07 984.463 3.72944e+13 3.94988e+07 3508.41 GPRESSURE: 131 3.34269e+13 -2.73276e+08 10928.2 -4.69634e+13 7.7098e+07 1149.36 3.72944e+13 3.94984e+07 4164.98 ENERGY: 131 22869.6717 21223.0623 5807.7153 139.1904 -30693.1571 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.54797e-07 0.0625 -7248.58 11742 182894 PRESSURE: 132 3.34269e+13 -2.73276e+08 10768 -4.69634e+13 7.70965e+07 983.658 3.72944e+13 3.94988e+07 3507.77 GPRESSURE: 132 3.34269e+13 -2.73276e+08 10928.6 -4.69634e+13 7.7098e+07 1148.54 3.72944e+13 3.94984e+07 4164.43 ENERGY: 132 22870.1499 21223.0836 5807.7158 139.1904 -30693.1561 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.54797e-08 0 -7248.58 2246.04 11742 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 18303.8 PRESSURE: 133 3.34269e+13 -2.73275e+08 10151.5 -4.69634e+13 7.70953e+07 2317.98 3.72944e+13 3.95006e+07 3767.04 GPRESSURE: 133 3.34269e+13 -2.73275e+08 10141.4 -4.69634e+13 7.70966e+07 2207.26 3.72944e+13 3.95004e+07 4801.35 ENERGY: 133 21550.7667 21030.4428 5803.7804 140.1447 -30695.0572 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134 3.34269e+13 -2.73274e+08 9295.11 -4.69634e+13 7.70953e+07 2671.31 3.72944e+13 3.95012e+07 5172.11 GPRESSURE: 134 3.34269e+13 -2.73274e+08 9205.77 -4.69634e+13 7.70964e+07 2225.3 3.72944e+13 3.95011e+07 6400.01 ENERGY: 134 20995.0045 20997.3575 5801.3675 142.6295 -30697.4107 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135 3.34269e+13 -2.73271e+08 5780.79 -4.69634e+13 7.71002e+07 102.997 3.72944e+13 3.9498e+07 13717.3 GPRESSURE: 135 3.34269e+13 -2.73275e+08 3395.48 -4.69634e+13 7.70987e+07 -2828.72 3.72944e+13 3.95039e+07 19040.9 ENERGY: 135 22047.1925 21407.7610 5805.9380 152.7995 -30702.5925 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000162807 8870.88 -3.2318e+07 3.35119e+06 2.55662e+08 PRESSURE: 136 3.34269e+13 -2.73274e+08 9379.89 -4.69634e+13 7.70953e+07 2651.8 3.72944e+13 3.95011e+07 5002.96 GPRESSURE: 136 3.34269e+13 -2.73274e+08 9301.49 -4.69634e+13 7.70964e+07 2242.98 3.72944e+13 3.95011e+07 6205.76 ENERGY: 136 21017.4829 20993.4474 5801.4724 142.3090 -30697.1656 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.42692e-05 805.812 -3.2318e+07 -526765 3.35119e+06 PRESSURE: 137 3.34269e+13 -2.73274e+08 9368.22 -4.69634e+13 7.70953e+07 2654.76 3.72944e+13 3.95011e+07 5025.82 GPRESSURE: 137 3.34269e+13 -2.73274e+08 9288.4 -4.69634e+13 7.70964e+07 2240.92 3.72944e+13 3.95011e+07 6231.92 ENERGY: 137 21013.9510 20993.8910 5801.4558 142.3522 -30697.1991 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.42692e-06 7.6875 -526765 -1356.41 3.35119e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 4974.26 PRESSURE: 138 3.34269e+13 -2.73276e+08 9100.01 -4.69634e+13 7.70951e+07 281.193 3.72944e+13 3.95031e+07 5789.39 GPRESSURE: 138 3.34269e+13 -2.73276e+08 9027.99 -4.69634e+13 7.70964e+07 69.8637 3.72944e+13 3.95029e+07 6818.57 ENERGY: 138 19849.9108 20720.5901 5797.0912 137.0539 -30700.2841 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139 3.34269e+13 -2.73277e+08 8393.54 -4.69634e+13 7.70954e+07 -711.16 3.72944e+13 3.9504e+07 7024.38 GPRESSURE: 139 3.34269e+13 -2.73277e+08 8307.85 -4.69634e+13 7.70965e+07 -798.312 3.72944e+13 3.95038e+07 7978.77 ENERGY: 139 19000.2296 20529.0566 5794.1111 133.2756 -30703.2801 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140 3.34269e+13 -2.73279e+08 6877.29 -4.69634e+13 7.70973e+07 -2033.38 3.72944e+13 3.95034e+07 10002.6 GPRESSURE: 140 3.34269e+13 -2.73278e+08 6746.22 -4.69634e+13 7.70983e+07 -1989.37 3.72944e+13 3.95033e+07 10908.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 18233.8370 20384.2372 5789.9601 131.1886 -30709.0085 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141 3.34269e+13 -2.73268e+08 33820.4 -4.69634e+13 7.71267e+07 5463.69 3.72944e+13 3.94964e+07 50592.6 GPRESSURE: 141 3.34269e+13 -2.7326e+08 39114.7 -4.69634e+13 7.71317e+07 8683.09 3.72944e+13 3.95036e+07 57068.3 ENERGY: 141 20249.4213 21031.1818 5789.5831 153.9783 -30718.0796 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000513137 48997.8 -1.58938e+07 -1.22771e+06 4.14734e+08 PRESSURE: 142 3.34269e+13 -2.73279e+08 6596.75 -4.69634e+13 7.7098e+07 -2349.18 3.72944e+13 3.95029e+07 10709.7 GPRESSURE: 142 3.34269e+13 -2.73279e+08 6464.77 -4.69634e+13 7.7099e+07 -2288.08 3.72944e+13 3.95028e+07 11610 ENERGY: 142 18227.1081 20388.6903 5789.1067 131.7948 -30710.1029 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000205255 1424 -1.58938e+07 -1.22771e+06 2.25521e+06 PRESSURE: 143 3.34269e+13 -2.73279e+08 6773.05 -4.69634e+13 7.70976e+07 -2144.7 3.72944e+13 3.95032e+07 10253.6 GPRESSURE: 143 3.34269e+13 -2.73278e+08 6641.1 -4.69634e+13 7.70985e+07 -2094.85 3.72944e+13 3.95031e+07 11156.6 ENERGY: 143 18225.8263 20384.3229 5789.6263 131.3664 -30709.4104 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.42092e-05 23.5625 -1.22771e+06 -39573.4 2.25521e+06 PRESSURE: 144 3.34269e+13 -2.73279e+08 6755.09 -4.69634e+13 7.70976e+07 -2164.56 3.72944e+13 3.95032e+07 10298.1 GPRESSURE: 144 3.34269e+13 -2.73278e+08 6623.04 -4.69634e+13 7.70985e+07 -2113.67 3.72944e+13 3.95031e+07 11200.7 ENERGY: 144 18225.0835 20384.5134 5789.5690 131.4025 -30709.4801 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.46409e-05 7.9375 -1.22771e+06 -39573.4 176598 PRESSURE: 145 3.34269e+13 -2.73279e+08 6769.38 -4.69634e+13 7.70976e+07 -2148.74 3.72944e+13 3.95032e+07 10262.6 GPRESSURE: 145 3.34269e+13 -2.73278e+08 6637.41 -4.69634e+13 7.70985e+07 -2098.68 3.72944e+13 3.95031e+07 11165.6 ENERGY: 145 18225.6591 20384.3574 5789.6145 131.3737 -30709.4246 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.17426e-06 0.125 -39573.4 4267.78 176598 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 3192.22 PRESSURE: 146 3.34269e+13 -2.73279e+08 7824.36 -4.69634e+13 7.70978e+07 -2550.19 3.72944e+13 3.95038e+07 9232.57 GPRESSURE: 146 3.34269e+13 -2.73279e+08 7711.39 -4.69634e+13 7.70985e+07 -2585.4 3.72944e+13 3.95037e+07 9950.46 ENERGY: 146 15747.4960 19659.8374 5780.0821 118.0159 -30711.7344 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147 3.34269e+13 -2.73279e+08 8715.43 -4.69634e+13 7.70984e+07 -2574.86 3.72944e+13 3.95053e+07 8211.78 GPRESSURE: 147 3.34269e+13 -2.73279e+08 8575.41 -4.69634e+13 7.70989e+07 -2625.33 3.72944e+13 3.95051e+07 8821.44 ENERGY: 147 13949.7962 19099.8070 5772.0362 106.9820 -30714.2066 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148 3.34269e+13 -2.73279e+08 8205.93 -4.69634e+13 7.71022e+07 -1293.11 3.72944e+13 3.95124e+07 8069.62 GPRESSURE: 148 3.34269e+13 -2.73276e+08 7021.1 -4.69634e+13 7.71015e+07 -892.032 3.72944e+13 3.95074e+07 10253.3 ENERGY: 148 12276.3928 18459.8246 5758.7008 91.8226 -30719.5697 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00041821 2420 -2.17501e+07 -1.31032e+07 5.07929e+07 PRESSURE: 149 3.34269e+13 -2.73279e+08 9170.13 -4.69634e+13 7.70992e+07 -2415.4 3.72944e+13 3.9507e+07 7426.86 GPRESSURE: 149 3.34269e+13 -2.73279e+08 8979.37 -4.69634e+13 7.70995e+07 -2449.78 3.72944e+13 3.95065e+07 8041.89 ENERGY: 149 13083.5472 18806.2128 5767.1305 100.6163 -30716.0201 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000278807 2510.62 -1.31032e+07 -5.54189e+06 5.07929e+07 PRESSURE: 150 3.34269e+13 -2.73279e+08 9248 -4.69634e+13 7.70995e+07 -2341.86 3.72944e+13 3.95076e+07 7233.56 GPRESSURE: 150 3.34269e+13 -2.73279e+08 9030.88 -4.69634e+13 7.70997e+07 -2361.18 3.72944e+13 3.95069e+07 7882.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 12905.8654 18741.2901 5765.9651 99.1139 -30716.5134 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000181282 2616.19 -5.54189e+06 -2.48851e+06 5.07929e+07 PRESSURE: 151 3.34269e+13 -2.73279e+08 9280.65 -4.69634e+13 7.70997e+07 -2288.56 3.72944e+13 3.9508e+07 7131.37 GPRESSURE: 151 3.34269e+13 -2.73278e+08 9042.01 -4.69634e+13 7.70998e+07 -2294.91 3.72944e+13 3.95071e+07 7812.71 ENERGY: 151 12809.6087 18704.8865 5765.2938 98.2513 -30716.8138 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000155377 2638 -2.48851e+06 -266275 5.07929e+07 PRESSURE: 152 3.34269e+13 -2.73279e+08 9298.5 -4.69634e+13 7.70999e+07 -2233.5 3.72944e+13 3.95083e+07 7053.23 GPRESSURE: 152 3.34269e+13 -2.73278e+08 9035.3 -4.69634e+13 7.71e+07 -2224.97 3.72944e+13 3.95073e+07 7774.2 ENERGY: 152 12729.5205 18673.7254 5764.7021 97.4997 -30717.0844 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.95216e-05 21.8125 -2.48851e+06 -266275 2.05269e+06 PRESSURE: 153 3.34269e+13 -2.73279e+08 9283.39 -4.69634e+13 7.70997e+07 -2282.42 3.72944e+13 3.9508e+07 7121.34 GPRESSURE: 153 3.34269e+13 -2.73278e+08 9042.13 -4.69634e+13 7.70999e+07 -2287.17 3.72944e+13 3.95072e+07 7806.8 ENERGY: 153 12799.8033 18701.1180 5765.2233 98.1610 -30716.8455 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.39839e-05 12.3125 -266275 -8763.5 2.05269e+06 PRESSURE: 154 3.34269e+13 -2.73279e+08 9285.33 -4.69634e+13 7.70998e+07 -2277.79 3.72944e+13 3.9508e+07 7114 GPRESSURE: 154 3.34269e+13 -2.73278e+08 9042.07 -4.69634e+13 7.70999e+07 -2281.33 3.72944e+13 3.95072e+07 7802.63 ENERGY: 154 12792.5592 18698.3259 5765.1708 98.0941 -30716.8700 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.88861e-06 0.3125 -266275 -8763.5 185855 PRESSURE: 155 3.34269e+13 -2.73279e+08 9283.59 -4.69634e+13 7.70997e+07 -2281.96 3.72944e+13 3.9508e+07 7120.61 GPRESSURE: 155 3.34269e+13 -2.73278e+08 9042.13 -4.69634e+13 7.70999e+07 -2286.59 3.72944e+13 3.95072e+07 7806.39 ENERGY: 155 12799.0767 18700.8382 5765.2180 98.1543 -30716.8482 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.77908e-06 0.3125 -266275 -8763.5 10583.2 PRESSURE: 156 3.34269e+13 -2.73279e+08 9283.4 -4.69634e+13 7.70997e+07 -2282.38 3.72944e+13 3.9508e+07 7121.27 GPRESSURE: 156 3.34269e+13 -2.73278e+08 9042.12 -4.69634e+13 7.70999e+07 -2287.12 3.72944e+13 3.95072e+07 7806.76 ENERGY: 156 12799.7306 18701.0900 5765.2228 98.1604 -30716.8463 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.66813e-06 0.3125 -266275 -8763.5 -6829.99 PRESSURE: 157 3.34269e+13 -2.73279e+08 9283.39 -4.69634e+13 7.70997e+07 -2282.41 3.72944e+13 3.9508e+07 7121.33 GPRESSURE: 157 3.34269e+13 -2.73278e+08 9042.13 -4.69634e+13 7.70999e+07 -2287.17 3.72944e+13 3.95072e+07 7806.8 ENERGY: 157 12799.7960 18701.1152 5765.2232 98.1610 -30716.8457 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.23281e-08 0.0625 -8763.5 -8570.16 -6829.99 PRESSURE: 158 3.34269e+13 -2.73279e+08 9283.39 -4.69634e+13 7.70997e+07 -2282.4 3.72944e+13 3.9508e+07 7121.33 GPRESSURE: 158 3.34269e+13 -2.73278e+08 9042.13 -4.69634e+13 7.70999e+07 -2287.16 3.72944e+13 3.95072e+07 7806.8 ENERGY: 158 12799.7895 18701.1127 5765.2232 98.1609 -30716.8460 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10953e-08 0.0625 -8570.16 -8396.15 -6829.99 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 7249.14 PRESSURE: 159 3.34269e+13 -2.73278e+08 9587 -4.69634e+13 7.70986e+07 -644.38 3.72944e+13 3.9494e+07 9865.63 GPRESSURE: 159 3.34269e+13 -2.73278e+08 9491.46 -4.69634e+13 7.70989e+07 -602.324 3.72944e+13 3.94934e+07 10909.7 ENERGY: 159 11655.3793 18167.2768 5752.5469 95.3035 -30717.6772 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160 3.34269e+13 -2.73275e+08 5975.78 -4.69634e+13 7.70985e+07 9037.84 3.72944e+13 3.94866e+07 28308.4 GPRESSURE: 160 3.34269e+13 -2.73274e+08 3371.77 -4.69634e+13 7.70966e+07 14230.5 3.72944e+13 3.94768e+07 54400.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 11345.9893 17890.2358 5741.2779 95.8623 -30717.6642 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000207805 12830.2 -7.24914e+07 6.66994e+06 4.91171e+08 PRESSURE: 161 3.34269e+13 -2.73278e+08 9611.61 -4.69634e+13 7.70987e+07 -1002.57 3.72944e+13 3.94953e+07 9424.73 GPRESSURE: 161 3.34269e+13 -2.73278e+08 9510.76 -4.69634e+13 7.7099e+07 -1006.85 3.72944e+13 3.94948e+07 10289.7 ENERGY: 161 11745.9151 18218.5399 5754.1745 95.4813 -30717.6229 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000103903 2192.88 -7.24914e+07 -204795 6.66994e+06 PRESSURE: 162 3.34269e+13 -2.73278e+08 9610.09 -4.69634e+13 7.70987e+07 -969.483 3.72944e+13 3.94952e+07 9466.72 GPRESSURE: 162 3.34269e+13 -2.73278e+08 9509.87 -4.69634e+13 7.7099e+07 -970.063 3.72944e+13 3.94947e+07 10346.3 ENERGY: 162 11736.2892 18213.2320 5754.0101 95.4613 -30717.6286 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.25197e-05 2192.88 -7.24914e+07 -204795 418889 PRESSURE: 163 3.34269e+13 -2.73278e+08 9611.12 -4.69634e+13 7.70987e+07 -991.472 3.72944e+13 3.94953e+07 9438.84 GPRESSURE: 163 3.34269e+13 -2.73278e+08 9510.48 -4.69634e+13 7.7099e+07 -994.525 3.72944e+13 3.94948e+07 10308.7 ENERGY: 163 11742.6545 18216.7454 5754.1190 95.4745 -30717.6244 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.26477e-06 0.1875 -204795 4193.85 418889 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 3115.88 PRESSURE: 164 3.34269e+13 -2.73278e+08 8429.62 -4.69634e+13 7.70978e+07 -556.13 3.72944e+13 3.94969e+07 8985.07 GPRESSURE: 164 3.34269e+13 -2.73278e+08 8311.08 -4.69634e+13 7.70979e+07 -669.781 3.72944e+13 3.94968e+07 9489.28 ENERGY: 164 11207.2178 17939.2888 5746.9112 95.3185 -30717.6291 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165 3.34269e+13 -2.73278e+08 7128.51 -4.69634e+13 7.7097e+07 490.001 3.72944e+13 3.94983e+07 8831.38 GPRESSURE: 165 3.34269e+13 -2.73278e+08 6999.57 -4.69634e+13 7.70971e+07 343.452 3.72944e+13 3.94984e+07 9282.21 ENERGY: 165 10802.8068 17710.5417 5740.4127 95.7293 -30717.6234 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166 3.34269e+13 -2.73278e+08 2820.98 -4.69634e+13 7.70947e+07 6713.27 3.72944e+13 3.95007e+07 8672.44 GPRESSURE: 166 3.34269e+13 -2.73278e+08 2718.82 -4.69634e+13 7.70947e+07 6466.56 3.72944e+13 3.95008e+07 9114.54 ENERGY: 166 10363.0152 17398.5960 5728.8079 98.2343 -30717.7333 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167 3.34269e+13 -2.73253e+08 -83620.6 -4.69634e+13 7.70537e+07 148269 3.72944e+13 3.95031e+07 13858 GPRESSURE: 167 3.34269e+13 -2.73254e+08 -82781.3 -4.69634e+13 7.70546e+07 146013 3.72944e+13 3.95035e+07 14455.9 ENERGY: 167 10859.7061 17280.7370 5710.0339 110.0312 -30719.0779 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000430684 16410.4 -8.9306e+06 5.4531e+06 1.82397e+08 PRESSURE: 168 3.34269e+13 -2.73278e+08 4799.77 -4.69634e+13 7.70957e+07 3528.1 3.72944e+13 3.94999e+07 8697.83 GPRESSURE: 168 3.34269e+13 -2.73278e+08 4680.76 -4.69634e+13 7.70958e+07 3325.86 3.72944e+13 3.95e+07 9141.48 ENERGY: 168 10463.6822 17489.1508 5732.7008 97.0974 -30717.6664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000143561 451.25 -8.9306e+06 -420004 5.4531e+06 PRESSURE: 169 3.34269e+13 -2.73278e+08 4633.43 -4.69634e+13 7.70957e+07 3782.05 3.72944e+13 3.95e+07 8693.16 GPRESSURE: 169 3.34269e+13 -2.73278e+08 4515.96 -4.69634e+13 7.70957e+07 3575.78 3.72944e+13 3.95001e+07 9136.99 ENERGY: 169 10451.0238 17479.5185 5732.2692 97.1986 -30717.6718 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.05179e-05 122.562 -420004 116360 5.4531e+06 PRESSURE: 170 3.34269e+13 -2.73278e+08 4668.81 -4.69634e+13 7.70957e+07 3727.75 3.72944e+13 3.95e+07 8694.11 GPRESSURE: 170 3.34269e+13 -2.73278e+08 4551 -4.69634e+13 7.70957e+07 3522.33 3.72944e+13 3.95001e+07 9137.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 10453.6325 17481.5219 5732.3613 97.1771 -30717.6703 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.65264e-05 122.562 3111.57 116360 5.4531e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 4364.08 PRESSURE: 171 3.34269e+13 -2.73279e+08 6279.72 -4.69634e+13 7.70982e+07 -2957.61 3.72944e+13 3.95041e+07 7813.64 GPRESSURE: 171 3.34269e+13 -2.73279e+08 6099 -4.69634e+13 7.70983e+07 -3024.22 3.72944e+13 3.95042e+07 8272.56 ENERGY: 171 10241.6009 17099.8536 5719.8843 98.2915 -30718.8301 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172 3.34269e+13 -2.73279e+08 5620.22 -4.69634e+13 7.70992e+07 -3999.73 3.72944e+13 3.95093e+07 6833.37 GPRESSURE: 172 3.34269e+13 -2.73279e+08 5373.67 -4.69634e+13 7.70994e+07 -4035.22 3.72944e+13 3.95095e+07 7381.11 ENERGY: 172 10539.0863 16921.3774 5707.8316 100.7891 -30720.0920 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173 3.34269e+13 -2.73276e+08 4145.94 -4.69634e+13 7.71019e+07 -5797.03 3.72944e+13 3.95262e+07 6220.54 GPRESSURE: 173 3.34269e+13 -2.73278e+08 3727.32 -4.69634e+13 7.71023e+07 -6210.32 3.72944e+13 3.95258e+07 11280.6 ENERGY: 173 12638.9538 17072.7876 5689.9298 109.8490 -30722.9110 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000289237 5821.44 -7.67451e+06 5.40514e+06 1.02364e+08 PRESSURE: 174 3.34269e+13 -2.73279e+08 5932.01 -4.69634e+13 7.70988e+07 -3650.8 3.72944e+13 3.95069e+07 7297.29 GPRESSURE: 174 3.34269e+13 -2.73279e+08 5717.77 -4.69634e+13 7.70989e+07 -3695.06 3.72944e+13 3.95071e+07 7791.05 ENERGY: 174 10353.4309 16971.1540 5712.5967 99.5625 -30719.5382 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.64123e-05 204.375 -7.67451e+06 63851.6 5.40514e+06 PRESSURE: 175 3.34269e+13 -2.73279e+08 5972.26 -4.69634e+13 7.70987e+07 -3597.21 3.72944e+13 3.95066e+07 7354.41 GPRESSURE: 175 3.34269e+13 -2.73279e+08 5761.85 -4.69634e+13 7.70989e+07 -3643.11 3.72944e+13 3.95068e+07 7843.13 ENERGY: 175 10334.9140 16980.8982 5713.3033 99.4150 -30719.4651 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.64679e-05 111.562 -660717 63851.6 5.40514e+06 PRESSURE: 176 3.34269e+13 -2.73279e+08 5936.06 -4.69634e+13 7.70988e+07 -3645.53 3.72944e+13 3.95069e+07 7303.07 GPRESSURE: 176 3.34269e+13 -2.73279e+08 5722.21 -4.69634e+13 7.70989e+07 -3689.96 3.72944e+13 3.95071e+07 7796.3 ENERGY: 176 10351.5071 16972.0966 5712.6668 99.5475 -30719.5307 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.14735e-05 111.562 -8453.22 63851.6 5.40514e+06 PRESSURE: 177 3.34269e+13 -2.73279e+08 5932.75 -4.69634e+13 7.70988e+07 -3649.84 3.72944e+13 3.95069e+07 7298.34 GPRESSURE: 177 3.34269e+13 -2.73279e+08 5718.58 -4.69634e+13 7.70989e+07 -3694.13 3.72944e+13 3.95071e+07 7792 ENERGY: 177 10353.0817 16971.3240 5712.6094 99.5598 -30719.5368 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.54938e-07 0.0625 -8453.22 50773.4 63851.6 PRESSURE: 178 3.34269e+13 -2.73279e+08 5933.19 -4.69634e+13 7.70988e+07 -3649.26 3.72944e+13 3.95069e+07 7298.97 GPRESSURE: 178 3.34269e+13 -2.73279e+08 5719.06 -4.69634e+13 7.70989e+07 -3693.57 3.72944e+13 3.95071e+07 7792.57 ENERGY: 178 10352.8687 16971.4279 5712.6171 99.5581 -30719.5359 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.61683e-07 0.0625 42788.5 50773.4 63851.6 PRESSURE: 179 3.34269e+13 -2.73279e+08 5932.79 -4.69634e+13 7.70988e+07 -3649.78 3.72944e+13 3.95069e+07 7298.4 GPRESSURE: 179 3.34269e+13 -2.73279e+08 5718.63 -4.69634e+13 7.70989e+07 -3694.08 3.72944e+13 3.95071e+07 7792.06 ENERGY: 179 10353.0604 16971.3344 5712.6102 99.5596 -30719.5368 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.12909e-08 0.0625 42788.5 49975 50773.4 PRESSURE: 180 3.34269e+13 -2.73279e+08 5932.83 -4.69634e+13 7.70988e+07 -3649.73 3.72944e+13 3.95069e+07 7298.46 GPRESSURE: 180 3.34269e+13 -2.73279e+08 5718.67 -4.69634e+13 7.70989e+07 -3694.03 3.72944e+13 3.95071e+07 7792.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 10353.0412 16971.3437 5712.6109 99.5594 -30719.5368 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.51618e-08 0.0625 42788.5 49256.4 49975 PRESSURE: 181 3.34269e+13 -2.73279e+08 5932.87 -4.69634e+13 7.70988e+07 -3649.68 3.72944e+13 3.95069e+07 7298.51 GPRESSURE: 181 3.34269e+13 -2.73279e+08 5718.71 -4.69634e+13 7.70989e+07 -3693.98 3.72944e+13 3.95071e+07 7792.15 ENERGY: 181 10353.0240 16971.3521 5712.6115 99.5593 -30719.5362 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.96456e-08 0.0625 42788.5 48609.6 49256.4 PRESSURE: 182 3.34269e+13 -2.73279e+08 5932.9 -4.69634e+13 7.70988e+07 -3649.64 3.72944e+13 3.95069e+07 7298.56 GPRESSURE: 182 3.34269e+13 -2.73279e+08 5718.74 -4.69634e+13 7.70989e+07 -3693.94 3.72944e+13 3.95071e+07 7792.2 ENERGY: 182 10353.0084 16971.3597 5712.6121 99.5592 -30719.5365 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.46811e-08 0.0625 42788.5 48027.5 48609.6 PRESSURE: 183 3.34269e+13 -2.73279e+08 5932.93 -4.69634e+13 7.70988e+07 -3649.6 3.72944e+13 3.95069e+07 7298.6 GPRESSURE: 183 3.34269e+13 -2.73279e+08 5718.78 -4.69634e+13 7.70989e+07 -3693.9 3.72944e+13 3.95071e+07 7792.24 ENERGY: 183 10352.9945 16971.3665 5712.6126 99.5591 -30719.5364 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.0213e-08 0.0625 42788.5 47503.6 48027.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 1390.45 PRESSURE: 184 3.34269e+13 -2.73279e+08 7152.59 -4.69634e+13 7.7098e+07 -2697.18 3.72944e+13 3.94942e+07 11262 GPRESSURE: 184 3.34269e+13 -2.73279e+08 6985.58 -4.69634e+13 7.70982e+07 -2671.85 3.72944e+13 3.94943e+07 11719.9 ENERGY: 184 9796.8176 16535.5950 5703.4221 98.2593 -30719.0447 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185 3.34269e+13 -2.73278e+08 8378.44 -4.69634e+13 7.71003e+07 -2405.05 3.72944e+13 3.94829e+07 14167.9 GPRESSURE: 185 3.34269e+13 -2.73278e+08 8244.29 -4.69634e+13 7.71007e+07 -2346.81 3.72944e+13 3.9483e+07 14609.2 ENERGY: 185 9439.0246 16188.4725 5694.9371 96.8892 -30717.8954 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186 3.34269e+13 -2.73277e+08 13766 -4.69634e+13 7.71256e+07 -5222.75 3.72944e+13 3.94506e+07 18635.1 GPRESSURE: 186 3.34269e+13 -2.73277e+08 13673.9 -4.69634e+13 7.71261e+07 -5139.08 3.72944e+13 3.94506e+07 19129 ENERGY: 186 9295.3075 15742.0997 5679.1722 94.2285 -30715.0893 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000443972 1382.75 -6.2977e+06 -825281 1.05219e+07 PRESSURE: 187 3.34269e+13 -2.73278e+08 8682.66 -4.69634e+13 7.71013e+07 -2438.41 3.72944e+13 3.94804e+07 14713.5 GPRESSURE: 187 3.34269e+13 -2.73278e+08 8553.72 -4.69634e+13 7.71017e+07 -2375.93 3.72944e+13 3.94805e+07 15154.7 ENERGY: 187 9390.6806 16129.1251 5693.2556 96.6116 -30717.6172 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000295981 1391.56 -825281 227615 1.05219e+07 PRESSURE: 188 3.34269e+13 -2.73278e+08 8614.16 -4.69634e+13 7.71011e+07 -2427.96 3.72944e+13 3.9481e+07 14595.9 GPRESSURE: 188 3.34269e+13 -2.73278e+08 8484.13 -4.69634e+13 7.71014e+07 -2366.35 3.72944e+13 3.9481e+07 15037 ENERGY: 188 9400.5046 16141.7084 5693.6209 96.6717 -30717.6780 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.95981e-05 9.625 -825281 -925.633 227615 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 2344.22 PRESSURE: 189 3.34269e+13 -2.73277e+08 7434.18 -4.69634e+13 7.7091e+07 354.769 3.72944e+13 3.94948e+07 11486.3 GPRESSURE: 189 3.34269e+13 -2.73277e+08 7329.92 -4.69634e+13 7.70913e+07 409.595 3.72944e+13 3.94949e+07 11882 ENERGY: 189 9012.9204 15720.5638 5681.5662 92.7051 -30721.1726 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190 3.34269e+13 -2.73277e+08 7114.73 -4.69634e+13 7.70978e+07 -2073.42 3.72944e+13 3.95173e+07 5363.74 GPRESSURE: 190 3.34269e+13 -2.73277e+08 7032.52 -4.69634e+13 7.70981e+07 -2029.57 3.72944e+13 3.95173e+07 5738.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 8873.1439 15406.4673 5670.8860 89.8128 -30723.4480 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191 3.34269e+13 -2.73261e+08 655.595 -4.69634e+13 7.74771e+07 -128417 3.72944e+13 4.01394e+07 -199461 GPRESSURE: 191 3.34269e+13 -2.73261e+08 620.441 -4.69634e+13 7.74777e+07 -128408 3.72944e+13 4.01394e+07 -199062 ENERGY: 191 9331.0866 15103.0461 5654.2760 87.7742 -30722.2206 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000287336 17583.8 -9.39747e+06 6.58624e+06 3.12943e+08 PRESSURE: 192 3.34269e+13 -2.73277e+08 7253.79 -4.69634e+13 7.70934e+07 -601.223 3.72944e+13 3.95058e+07 8697.79 GPRESSURE: 192 3.34269e+13 -2.73277e+08 7163.79 -4.69634e+13 7.70938e+07 -552.94 3.72944e+13 3.95058e+07 9077.23 ENERGY: 192 8895.5229 15507.5287 5674.5372 90.7290 -30722.8016 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.57787e-05 330.688 -9.39747e+06 -864741 6.58624e+06 PRESSURE: 193 3.34269e+13 -2.73277e+08 7240.58 -4.69634e+13 7.70938e+07 -737.571 3.72944e+13 3.95069e+07 8382.25 GPRESSURE: 193 3.34269e+13 -2.73277e+08 7151.55 -4.69634e+13 7.70942e+07 -689.81 3.72944e+13 3.95069e+07 8760.89 ENERGY: 193 8890.9988 15494.1730 5674.0696 90.6068 -30722.8937 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.46884e-05 92.625 -864741 -89815.9 6.58624e+06 PRESSURE: 194 3.34269e+13 -2.73277e+08 7230.76 -4.69634e+13 7.70941e+07 -840.366 3.72944e+13 3.95078e+07 8145.91 GPRESSURE: 194 3.34269e+13 -2.73277e+08 7142.42 -4.69634e+13 7.70945e+07 -792.977 3.72944e+13 3.95078e+07 8524.01 ENERGY: 194 8888.1098 15484.9019 5673.7426 90.5221 -30722.9566 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.35074e-06 2 -864741 -89815.9 477463 PRESSURE: 195 3.34269e+13 -2.73277e+08 7239 -4.69634e+13 7.70939e+07 -753.937 3.72944e+13 3.95071e+07 8344.5 GPRESSURE: 195 3.34269e+13 -2.73277e+08 7150.09 -4.69634e+13 7.70943e+07 -706.236 3.72944e+13 3.95071e+07 8723.05 ENERGY: 195 8890.5103 15492.6515 5674.0160 90.5929 -30722.9041 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.03752e-06 0.5625 -89815.9 1536.4 477463 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 999.536 PRESSURE: 196 3.34269e+13 -2.73278e+08 5960.16 -4.69634e+13 7.70902e+07 -278.491 3.72944e+13 3.94988e+07 11782.2 GPRESSURE: 196 3.34269e+13 -2.73278e+08 5888.79 -4.69634e+13 7.70905e+07 -256.431 3.72944e+13 3.94988e+07 12110.2 ENERGY: 196 8626.0813 15150.1839 5666.7650 90.5760 -30721.0669 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197 3.34269e+13 -2.73279e+08 5077.07 -4.69634e+13 7.70918e+07 -1018.57 3.72944e+13 3.94936e+07 13735.2 GPRESSURE: 197 3.34269e+13 -2.73279e+08 5027.57 -4.69634e+13 7.70921e+07 -1020.49 3.72944e+13 3.94936e+07 14031.4 ENERGY: 197 8506.1095 14878.5589 5660.1002 90.6819 -30718.8714 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198 3.34269e+13 -2.73286e+08 4839.48 -4.69634e+13 7.71303e+07 -11273.9 3.72944e+13 3.94657e+07 22276.9 GPRESSURE: 198 3.34269e+13 -2.73286e+08 4849.32 -4.69634e+13 7.71306e+07 -11342.1 3.72944e+13 3.94656e+07 22550 ENERGY: 198 8706.7057 14546.4831 5648.5519 91.2692 -30713.6790 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000403655 1349.62 -5.35881e+06 -1.27817e+06 1.45409e+07 PRESSURE: 199 3.34269e+13 -2.73279e+08 4947.96 -4.69634e+13 7.7093e+07 -1361.55 3.72944e+13 3.94924e+07 14135.2 GPRESSURE: 199 3.34269e+13 -2.73279e+08 4903.43 -4.69634e+13 7.70932e+07 -1368.47 3.72944e+13 3.94924e+07 14426.9 ENERGY: 199 8499.4547 14832.1370 5658.8170 90.7186 -30718.3905 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 49.3337 LOAD: AVG 4.55138 MAX 11.1035 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 1.42213 Info: Adjusted background load on 23 nodes. LDB: TIME 49.3383 LOAD: AVG 4.74974 MAX 5.6786 PROXIES: TOTAL 436 MAXPE 14 MAXPATCH 8 Alg7 1.6205 LDB: TIME 49.3393 LOAD: AVG 4.74974 MAX 4.97403 PROXIES: TOTAL 440 MAXPE 14 MAXPATCH 8 Alg7 1.6205 BRACKET: 0.000269103 1372 -1.27817e+06 -350250 1.45409e+07 PRESSURE: 200 3.34269e+13 -2.73279e+08 4849.67 -4.69634e+13 7.70943e+07 -1738.98 3.72944e+13 3.94912e+07 14521.9 GPRESSURE: 200 3.34269e+13 -2.73279e+08 4809.69 -4.69634e+13 7.70945e+07 -1750.45 3.72944e+13 3.94912e+07 14810 Info: Initial time: 48 CPUs 0.112852 s/step 0.65308 days/ns 63598 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 8498.5830 14793.5159 5657.7019 90.7553 -30717.9539 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.15044e-05 22.375 -1.27817e+06 -350250 532405 PRESSURE: 201 3.34269e+13 -2.73279e+08 4906.38 -4.69634e+13 7.70935e+07 -1505.11 3.72944e+13 3.94919e+07 14287.1 GPRESSURE: 201 3.34269e+13 -2.73279e+08 4863.67 -4.69634e+13 7.70937e+07 -1513.85 3.72944e+13 3.94919e+07 14577.3 ENERGY: 201 8498.5340 14816.2392 5658.3636 90.7330 -30718.2150 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.41777e-05 3.75 -350250 -1099.2 532405 PRESSURE: 202 3.34269e+13 -2.73279e+08 4900.46 -4.69634e+13 7.70935e+07 -1527.26 3.72944e+13 3.94919e+07 14309.9 GPRESSURE: 202 3.34269e+13 -2.73279e+08 4858.02 -4.69634e+13 7.70938e+07 -1536.28 3.72944e+13 3.94918e+07 14599.9 ENERGY: 202 8498.4635 14813.9303 5658.2972 90.7352 -30718.1888 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1219e-05 1.75 -350250 -1099.2 51167.8 PRESSURE: 203 3.34269e+13 -2.73279e+08 4905.78 -4.69634e+13 7.70935e+07 -1507.31 3.72944e+13 3.94919e+07 14289.4 GPRESSURE: 203 3.34269e+13 -2.73279e+08 4863.1 -4.69634e+13 7.70937e+07 -1516.08 3.72944e+13 3.94919e+07 14579.5 ENERGY: 203 8498.5262 14816.0080 5658.3570 90.7332 -30718.2119 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.92319e-06 1.75 -350250 -1099.2 4117.7 PRESSURE: 204 3.34269e+13 -2.73279e+08 4906.32 -4.69634e+13 7.70935e+07 -1505.33 3.72944e+13 3.94919e+07 14287.3 GPRESSURE: 204 3.34269e+13 -2.73279e+08 4863.61 -4.69634e+13 7.70937e+07 -1514.07 3.72944e+13 3.94919e+07 14577.5 ENERGY: 204 8498.5332 14816.2161 5658.3630 90.7330 -30718.2148 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.7936e-06 1.75 -350250 -1099.2 -577.607 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 978.209 PRESSURE: 205 3.34269e+13 -2.7328e+08 4838.78 -4.69634e+13 7.70971e+07 -1983.87 3.72944e+13 3.95008e+07 11391.2 GPRESSURE: 205 3.34269e+13 -2.7328e+08 4813.41 -4.69634e+13 7.70973e+07 -2006.74 3.72944e+13 3.95008e+07 11649.2 ENERGY: 205 8316.8281 14516.9471 5650.0622 85.5126 -30719.7986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206 3.34269e+13 -2.73277e+08 3614.72 -4.69634e+13 7.70998e+07 -1955.8 3.72944e+13 3.9517e+07 6118.48 GPRESSURE: 206 3.34269e+13 -2.73277e+08 3608.46 -4.69634e+13 7.70999e+07 -1995.82 3.72944e+13 3.9517e+07 6352.56 ENERGY: 206 8231.0524 14265.1687 5642.4378 80.8622 -30720.7002 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207 3.34269e+13 -2.73205e+08 -20745.9 -4.69634e+13 7.71294e+07 -8913.55 3.72944e+13 3.97278e+07 -63537.7 GPRESSURE: 207 3.34269e+13 -2.73205e+08 -20707.7 -4.69634e+13 7.71295e+07 -9008.12 3.72944e+13 3.97278e+07 -63330.5 ENERGY: 207 8355.5060 13904.6171 5629.5004 73.1049 -30720.0723 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000322677 5743.31 -4.45804e+06 2.99982e+06 7.66011e+07 PRESSURE: 208 3.34269e+13 -2.73278e+08 4249.67 -4.69634e+13 7.70986e+07 -1930.33 3.72944e+13 3.95094e+07 8587.67 GPRESSURE: 208 3.34269e+13 -2.73278e+08 4236.23 -4.69634e+13 7.70988e+07 -1963.61 3.72944e+13 3.95094e+07 8829.61 ENERGY: 208 8251.1126 14351.4250 5645.1308 82.4942 -30720.4592 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000107559 170 -4.45804e+06 -284204 2.99982e+06 PRESSURE: 209 3.34269e+13 -2.73278e+08 4198.55 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.95101e+07 8378.19 GPRESSURE: 209 3.34269e+13 -2.73278e+08 4185.82 -4.69634e+13 7.70989e+07 -1963.07 3.72944e+13 3.951e+07 8619.3 ENERGY: 209 8248.5251 14342.5135 5644.8569 82.3278 -30720.4883 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.92115e-05 50.5 -284204 5181.12 2.99982e+06 PRESSURE: 210 3.34269e+13 -2.73278e+08 4203.7 -4.69634e+13 7.70987e+07 -1929.18 3.72944e+13 3.951e+07 8399.45 GPRESSURE: 210 3.34269e+13 -2.73278e+08 4190.9 -4.69634e+13 7.70988e+07 -1963.04 3.72944e+13 3.951e+07 8640.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 8248.7780 14343.4018 5644.8843 82.3444 -30720.4855 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.92115e-06 0.4375 -284204 -24084.6 5181.12 PRESSURE: 211 3.34269e+13 -2.73278e+08 4203.26 -4.69634e+13 7.70987e+07 -1929.17 3.72944e+13 3.951e+07 8397.33 GPRESSURE: 211 3.34269e+13 -2.73278e+08 4190.46 -4.69634e+13 7.70988e+07 -1963.03 3.72944e+13 3.951e+07 8638.51 ENERGY: 211 8248.7527 14343.3129 5644.8815 82.3428 -30720.4854 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.92115e-07 0.125 -24084.6 -21161.2 5181.12 PRESSURE: 212 3.34269e+13 -2.73278e+08 4202.79 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.951e+07 8395.42 GPRESSURE: 212 3.34269e+13 -2.73278e+08 4189.99 -4.69634e+13 7.70988e+07 -1963.03 3.72944e+13 3.951e+07 8636.59 ENERGY: 212 8248.7299 14343.2330 5644.8791 82.3413 -30720.4859 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.52904e-07 0.125 -21161.2 -18529.6 5181.12 PRESSURE: 213 3.34269e+13 -2.73278e+08 4202.37 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.951e+07 8393.7 GPRESSURE: 213 3.34269e+13 -2.73278e+08 4189.58 -4.69634e+13 7.70988e+07 -1963.02 3.72944e+13 3.951e+07 8634.87 ENERGY: 213 8248.7094 14343.1610 5644.8768 82.3399 -30720.4861 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.70517e-08 0.0625 -21161.2 -18529.6 -16160.6 PRESSURE: 214 3.34269e+13 -2.73278e+08 4202.75 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.951e+07 8395.25 GPRESSURE: 214 3.34269e+13 -2.73278e+08 4189.95 -4.69634e+13 7.70988e+07 -1963.03 3.72944e+13 3.951e+07 8636.42 ENERGY: 214 8248.7278 14343.2258 5644.8788 82.3411 -30720.4857 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.17613e-08 0.0625 -18529.6 -18292.7 -16160.6 PRESSURE: 215 3.34269e+13 -2.73278e+08 4202.71 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.951e+07 8395.09 GPRESSURE: 215 3.34269e+13 -2.73278e+08 4189.91 -4.69634e+13 7.70988e+07 -1963.03 3.72944e+13 3.951e+07 8636.27 ENERGY: 215 8248.7260 14343.2193 5644.8786 82.3410 -30720.4860 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.03465e-09 0.0625 -18529.6 -18292.7 -18079.5 PRESSURE: 216 3.34269e+13 -2.73278e+08 4202.74 -4.69634e+13 7.70987e+07 -1929.15 3.72944e+13 3.951e+07 8395.23 GPRESSURE: 216 3.34269e+13 -2.73278e+08 4189.95 -4.69634e+13 7.70988e+07 -1963.03 3.72944e+13 3.951e+07 8636.41 ENERGY: 216 8248.7276 14343.2251 5644.8788 82.3411 -30720.4857 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.46198e-09 0.0625 -18529.6 -18292.7 -18271.4 PRESSURE: 217 3.34269e+13 -2.73278e+08 4202.75 -4.69634e+13 7.70987e+07 -1929.23 3.72944e+13 3.951e+07 8395.25 GPRESSURE: 217 3.34269e+13 -2.73278e+08 4189.95 -4.69634e+13 7.70988e+07 -1963.11 3.72944e+13 3.951e+07 8636.42 ENERGY: 217 8248.7278 14343.2257 5644.8788 82.3411 -30720.4859 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.85852e-10 0.0625 -18292.7 -18290.6 -18271.4 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 831.426 PRESSURE: 218 3.34269e+13 -2.73278e+08 4881.42 -4.69634e+13 7.70991e+07 -1659.38 3.72944e+13 3.95028e+07 10033.1 GPRESSURE: 218 3.34269e+13 -2.73278e+08 4872.12 -4.69634e+13 7.70992e+07 -1684.24 3.72944e+13 3.95028e+07 10244.7 ENERGY: 218 8061.2597 14043.0229 5638.1650 81.0397 -30721.3945 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219 3.34269e+13 -2.73276e+08 5619.1 -4.69634e+13 7.71004e+07 -995.371 3.72944e+13 3.94968e+07 10629.3 GPRESSURE: 219 3.34269e+13 -2.73276e+08 5613.99 -4.69634e+13 7.71005e+07 -1016.62 3.72944e+13 3.94967e+07 10818.1 ENERGY: 219 7954.5200 13784.9494 5632.1181 80.0459 -30722.2028 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220 3.34269e+13 -2.73265e+08 9234.6 -4.69634e+13 7.71104e+07 3391.98 3.72944e+13 3.94798e+07 7621.95 GPRESSURE: 220 3.34269e+13 -2.73265e+08 9232.15 -4.69634e+13 7.71105e+07 3358.65 3.72944e+13 3.94798e+07 7795.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 7977.4198 13403.9187 5622.1102 78.9802 -30723.6366 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000317646 433.875 -5.45333e+06 -2.72765e+06 4.63444e+06 PRESSURE: 221 3.34269e+13 -2.73273e+08 6553.47 -4.69634e+13 7.71028e+07 95.1048 3.72944e+13 3.94913e+07 10266.5 GPRESSURE: 221 3.34269e+13 -2.73273e+08 6551.26 -4.69634e+13 7.71029e+07 72.62 3.72944e+13 3.94912e+07 10442.9 ENERGY: 221 7926.2255 13604.2239 5627.6237 79.4537 -30722.8168 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000211764 249.938 -2.72765e+06 -213975 4.63444e+06 PRESSURE: 222 3.34269e+13 -2.73272e+08 6729.53 -4.69634e+13 7.71033e+07 309.524 3.72944e+13 3.94904e+07 10135.8 GPRESSURE: 222 3.34269e+13 -2.73272e+08 6727.61 -4.69634e+13 7.71034e+07 286.507 3.72944e+13 3.94904e+07 10311 ENERGY: 222 7926.5927 13581.3396 5627.0306 79.3875 -30722.9006 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000123748 250.125 -213975 180990 4.63444e+06 PRESSURE: 223 3.34269e+13 -2.73273e+08 6646.55 -4.69634e+13 7.71031e+07 208.308 3.72944e+13 3.94908e+07 10198.9 GPRESSURE: 223 3.34269e+13 -2.73273e+08 6644.5 -4.69634e+13 7.71032e+07 185.549 3.72944e+13 3.94908e+07 10374.7 ENERGY: 223 7926.2910 13591.8198 5627.3030 79.4175 -30722.8623 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.23748e-05 0.5625 -213975 -2927.02 180990 PRESSURE: 224 3.34269e+13 -2.73273e+08 6654.71 -4.69634e+13 7.71031e+07 218.251 3.72944e+13 3.94908e+07 10192.8 GPRESSURE: 224 3.34269e+13 -2.73273e+08 6652.67 -4.69634e+13 7.71032e+07 195.467 3.72944e+13 3.94907e+07 10368.6 ENERGY: 224 7926.3109 13590.7657 5627.2757 79.4145 -30722.8664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.70945e-06 0.5 -2927.02 15325.5 180990 PRESSURE: 225 3.34269e+13 -2.73273e+08 6653.89 -4.69634e+13 7.71031e+07 217.174 3.72944e+13 3.94908e+07 10193.5 GPRESSURE: 225 3.34269e+13 -2.73273e+08 6651.85 -4.69634e+13 7.71032e+07 194.393 3.72944e+13 3.94907e+07 10369.2 ENERGY: 225 7926.3088 13590.8711 5627.2784 79.4148 -30722.8659 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.1956e-06 0.5 13499 15325.5 180990 PRESSURE: 226 3.34269e+13 -2.73273e+08 6654.62 -4.69634e+13 7.71031e+07 218.15 3.72944e+13 3.94908e+07 10192.9 GPRESSURE: 226 3.34269e+13 -2.73273e+08 6652.58 -4.69634e+13 7.71032e+07 195.366 3.72944e+13 3.94907e+07 10368.6 ENERGY: 226 7926.3107 13590.7763 5627.2760 79.4145 -30722.8662 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.14421e-06 0.5 15142.8 15325.5 180990 PRESSURE: 227 3.34269e+13 -2.73273e+08 6654.69 -4.69634e+13 7.71031e+07 218.241 3.72944e+13 3.94908e+07 10192.8 GPRESSURE: 227 3.34269e+13 -2.73273e+08 6652.66 -4.69634e+13 7.71032e+07 195.457 3.72944e+13 3.94907e+07 10368.6 ENERGY: 227 7926.3109 13590.7668 5627.2757 79.4145 -30722.8663 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.13907e-06 0.5 15307.2 15325.5 180990 PRESSURE: 228 3.34269e+13 -2.73273e+08 6654.71 -4.69634e+13 7.71031e+07 218.251 3.72944e+13 3.94908e+07 10192.8 GPRESSURE: 228 3.34269e+13 -2.73273e+08 6652.67 -4.69634e+13 7.71032e+07 195.467 3.72944e+13 3.94907e+07 10368.6 ENERGY: 228 7926.3109 13590.7658 5627.2757 79.4145 -30722.8664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.13856e-06 0.5 15323.6 15325.5 180990 PRESSURE: 229 3.34269e+13 -2.73273e+08 6654.7 -4.69634e+13 7.71031e+07 218.252 3.72944e+13 3.94908e+07 10192.8 GPRESSURE: 229 3.34269e+13 -2.73273e+08 6652.67 -4.69634e+13 7.71032e+07 195.468 3.72944e+13 3.94907e+07 10368.6 ENERGY: 229 7926.3109 13590.7658 5627.2757 79.4145 -30722.8665 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.13851e-06 0.5 15325.3 15325.5 180990 PRESSURE: 230 3.34269e+13 -2.73273e+08 6654.7 -4.69634e+13 7.71031e+07 218.252 3.72944e+13 3.94908e+07 10192.8 GPRESSURE: 230 3.34269e+13 -2.73273e+08 6652.67 -4.69634e+13 7.71032e+07 195.468 3.72944e+13 3.94907e+07 10368.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 7926.3109 13590.7657 5627.2757 79.4145 -30722.8663 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.1385e-06 0.5 15325.4 15325.5 180990 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 902.539 PRESSURE: 231 3.34269e+13 -2.73277e+08 4641.71 -4.69634e+13 7.70949e+07 -704.113 3.72944e+13 3.94981e+07 11339.1 GPRESSURE: 231 3.34269e+13 -2.73277e+08 4640.31 -4.69634e+13 7.70949e+07 -729.171 3.72944e+13 3.94981e+07 11497.2 ENERGY: 231 7965.4776 13371.5804 5620.9197 78.4256 -30725.4511 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232 3.34269e+13 -2.73278e+08 3658.59 -4.69634e+13 7.70908e+07 -1070.9 3.72944e+13 3.95009e+07 11588.2 GPRESSURE: 232 3.34269e+13 -2.73278e+08 3656.52 -4.69634e+13 7.70908e+07 -1102.96 3.72944e+13 3.95009e+07 11737.8 ENERGY: 232 8077.2168 13201.3507 5615.3092 77.7169 -30728.0886 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233 3.34269e+13 -2.7328e+08 2236.67 -4.69634e+13 7.70863e+07 -2099.3 3.72944e+13 3.95017e+07 11202.8 GPRESSURE: 233 3.34269e+13 -2.7328e+08 2232.69 -4.69634e+13 7.70864e+07 -2151.18 3.72944e+13 3.95017e+07 11357.4 ENERGY: 233 8506.7325 13000.5715 5605.8515 77.0897 -30733.7229 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000276836 414 -3.44036e+06 -170771 4.47144e+06 PRESSURE: 234 3.34269e+13 -2.73278e+08 3504.27 -4.69634e+13 7.70902e+07 -1138.35 3.72944e+13 3.95012e+07 11593.1 GPRESSURE: 234 3.34269e+13 -2.73278e+08 3502.01 -4.69634e+13 7.70902e+07 -1172.18 3.72944e+13 3.95012e+07 11742 ENERGY: 234 8108.0024 13173.1839 5614.2702 77.6077 -30728.6276 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000110734 156.812 -3.44036e+06 -170771 362057 PRESSURE: 235 3.34269e+13 -2.73278e+08 3608.78 -4.69634e+13 7.70906e+07 -1092.02 3.72944e+13 3.9501e+07 11590.9 GPRESSURE: 235 3.34269e+13 -2.73278e+08 3606.65 -4.69634e+13 7.70906e+07 -1124.64 3.72944e+13 3.9501e+07 11740.3 ENERGY: 235 8086.6892 13192.1993 5614.9765 77.6811 -30728.2592 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.84557e-05 2.375 -170771 1324.73 362057 PRESSURE: 236 3.34269e+13 -2.73278e+08 3613.72 -4.69634e+13 7.70906e+07 -1089.83 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 236 3.34269e+13 -2.73278e+08 3611.6 -4.69634e+13 7.70906e+07 -1122.39 3.72944e+13 3.9501e+07 11740.1 ENERGY: 236 8085.7294 13193.1057 5615.0097 77.6846 -30728.2418 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.85864e-06 0.625 -170771 -15753.7 1324.73 PRESSURE: 237 3.34269e+13 -2.73278e+08 3613.23 -4.69634e+13 7.70906e+07 -1090.04 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 237 3.34269e+13 -2.73278e+08 3611.1 -4.69634e+13 7.70906e+07 -1122.6 3.72944e+13 3.9501e+07 11740.1 ENERGY: 237 8085.8253 13193.0149 5615.0064 77.6843 -30728.2438 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.33136e-06 0.625 -170771 -15753.7 -14044.6 PRESSURE: 238 3.34269e+13 -2.73278e+08 3613.66 -4.69634e+13 7.70906e+07 -1089.85 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 238 3.34269e+13 -2.73278e+08 3611.53 -4.69634e+13 7.70906e+07 -1122.41 3.72944e+13 3.9501e+07 11740.1 ENERGY: 238 8085.7390 13193.0966 5615.0094 77.6846 -30728.2424 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27863e-06 0.625 -170771 -15753.7 -15582.8 PRESSURE: 239 3.34269e+13 -2.73278e+08 3613.71 -4.69634e+13 7.70906e+07 -1089.91 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 239 3.34269e+13 -2.73278e+08 3611.59 -4.69634e+13 7.70906e+07 -1122.47 3.72944e+13 3.9501e+07 11740.1 ENERGY: 239 8085.7304 13193.1048 5615.0096 77.6846 -30728.2420 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27336e-06 0.625 -170771 -15753.7 -15736.6 PRESSURE: 240 3.34269e+13 -2.73278e+08 3613.72 -4.69634e+13 7.70906e+07 -1089.91 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 240 3.34269e+13 -2.73278e+08 3611.6 -4.69634e+13 7.70906e+07 -1122.47 3.72944e+13 3.9501e+07 11740.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 8085.7295 13193.1056 5615.0097 77.6846 -30728.2418 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27283e-06 0.625 -170771 -15753.7 -15752 PRESSURE: 241 3.34269e+13 -2.73278e+08 3613.72 -4.69634e+13 7.70906e+07 -1089.83 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 241 3.34269e+13 -2.73278e+08 3611.6 -4.69634e+13 7.70906e+07 -1122.39 3.72944e+13 3.9501e+07 11740.1 ENERGY: 241 8085.7294 13193.1056 5615.0097 77.6846 -30728.2419 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27278e-06 0.625 -170771 -15753.7 -15753.6 PRESSURE: 242 3.34269e+13 -2.73278e+08 3613.72 -4.69634e+13 7.70906e+07 -1089.91 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 242 3.34269e+13 -2.73278e+08 3611.6 -4.69634e+13 7.70906e+07 -1122.47 3.72944e+13 3.9501e+07 11740.1 ENERGY: 242 8085.7294 13193.1057 5615.0097 77.6846 -30728.2419 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27277e-06 0.625 -170771 -15753.7 -15753.7 PRESSURE: 243 3.34269e+13 -2.73278e+08 3613.72 -4.69634e+13 7.70906e+07 -1089.83 3.72944e+13 3.9501e+07 11590.7 GPRESSURE: 243 3.34269e+13 -2.73278e+08 3611.6 -4.69634e+13 7.70906e+07 -1122.39 3.72944e+13 3.9501e+07 11740.1 ENERGY: 243 8085.7294 13193.1057 5615.0097 77.6846 -30728.2418 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.27277e-06 0.625 -170771 -15753.7 -15753.7 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 373.575 PRESSURE: 244 3.34269e+13 -2.73279e+08 4306.95 -4.69634e+13 7.70939e+07 -2008.56 3.72944e+13 3.95042e+07 10777.3 GPRESSURE: 244 3.34269e+13 -2.73279e+08 4296.24 -4.69634e+13 7.7094e+07 -2044.91 3.72944e+13 3.95042e+07 10915.1 ENERGY: 244 7969.5287 13033.0325 5609.6032 73.6904 -30729.9496 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245 3.34269e+13 -2.73278e+08 4612.43 -4.69634e+13 7.7096e+07 -2513.84 3.72944e+13 3.95071e+07 9997.09 GPRESSURE: 245 3.34269e+13 -2.73278e+08 4593.46 -4.69634e+13 7.7096e+07 -2553.93 3.72944e+13 3.95072e+07 10126.9 ENERGY: 245 7880.8282 12891.1217 5604.5233 70.0771 -30731.7159 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246 3.34269e+13 -2.73275e+08 4391.94 -4.69634e+13 7.70984e+07 -2891.32 3.72944e+13 3.95139e+07 7950.11 GPRESSURE: 246 3.34269e+13 -2.73275e+08 4357.09 -4.69634e+13 7.70985e+07 -2938.9 3.72944e+13 3.9514e+07 8075.56 ENERGY: 246 7788.7503 12661.9054 5595.3930 63.9553 -30735.6257 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247 3.34269e+13 -2.73259e+08 1308.51 -4.69634e+13 7.70992e+07 -1492.46 3.72944e+13 3.95306e+07 1622.41 GPRESSURE: 247 3.34269e+13 -2.73259e+08 1241.95 -4.69634e+13 7.70994e+07 -1554.75 3.72944e+13 3.95306e+07 1787.84 ENERGY: 247 7967.7147 12418.9073 5581.3027 55.8807 -30746.0842 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000758404 656.625 -1.5941e+06 -9844.46 2.38833e+06 PRESSURE: 248 3.34269e+13 -2.73274e+08 4228.15 -4.69634e+13 7.70987e+07 -2891.09 3.72944e+13 3.95155e+07 7428.17 GPRESSURE: 248 3.34269e+13 -2.73274e+08 4190.17 -4.69634e+13 7.70988e+07 -2940.17 3.72944e+13 3.95156e+07 7554.63 ENERGY: 248 7784.3988 12624.7663 5593.7364 62.9027 -30736.4927 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000303362 197.5 -1.5941e+06 -9844.46 280900 PRESSURE: 249 3.34269e+13 -2.73275e+08 4377.3 -4.69634e+13 7.70984e+07 -2892.39 3.72944e+13 3.95141e+07 7899.69 GPRESSURE: 249 3.34269e+13 -2.73275e+08 4342.14 -4.69634e+13 7.70985e+07 -2940.13 3.72944e+13 3.95141e+07 8025.22 ENERGY: 249 7788.1003 12658.0615 5595.2248 63.8475 -30735.7111 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.05603e-05 6.8125 -9844.46 19575.8 280900 PRESSURE: 250 3.34269e+13 -2.73275e+08 4381.83 -4.69634e+13 7.70984e+07 -2892.09 3.72944e+13 3.95141e+07 7915.17 GPRESSURE: 250 3.34269e+13 -2.73275e+08 4346.76 -4.69634e+13 7.70985e+07 -2939.78 3.72944e+13 3.95141e+07 8040.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 7788.2945 12659.2365 5595.2763 63.8805 -30735.6848 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.05603e-06 0.125 -9844.46 10567.9 19575.8 PRESSURE: 251 3.34269e+13 -2.73275e+08 4382.99 -4.69634e+13 7.70984e+07 -2891.99 3.72944e+13 3.9514e+07 7919.18 GPRESSURE: 251 3.34269e+13 -2.73275e+08 4347.95 -4.69634e+13 7.70985e+07 -2939.67 3.72944e+13 3.95141e+07 8044.68 ENERGY: 251 7788.3454 12659.5409 5595.2896 63.8890 -30735.6784 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.95044e-06 0.125 8236.16 10567.9 19575.8 PRESSURE: 252 3.34269e+13 -2.73275e+08 4381.95 -4.69634e+13 7.70984e+07 -2892.08 3.72944e+13 3.95141e+07 7915.58 GPRESSURE: 252 3.34269e+13 -2.73275e+08 4346.89 -4.69634e+13 7.70985e+07 -2939.77 3.72944e+13 3.95141e+07 8041.08 ENERGY: 252 7788.2996 12659.2669 5595.2776 63.8813 -30735.6840 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.00904e-07 0.125 8236.16 10334.8 10567.9 PRESSURE: 253 3.34269e+13 -2.73275e+08 4382.05 -4.69634e+13 7.70984e+07 -2892.07 3.72944e+13 3.95141e+07 7915.95 GPRESSURE: 253 3.34269e+13 -2.73275e+08 4346.99 -4.69634e+13 7.70985e+07 -2939.76 3.72944e+13 3.95141e+07 8041.45 ENERGY: 253 7788.3041 12659.2943 5595.2788 63.8821 -30735.6834 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.61717e-08 0.0625 10124.9 10334.8 10567.9 PRESSURE: 254 3.34269e+13 -2.73275e+08 4381.96 -4.69634e+13 7.70984e+07 -2892.15 3.72944e+13 3.95141e+07 7915.61 GPRESSURE: 254 3.34269e+13 -2.73275e+08 4346.89 -4.69634e+13 7.70985e+07 -2939.84 3.72944e+13 3.95141e+07 8041.11 ENERGY: 254 7788.3000 12659.2697 5595.2777 63.8814 -30735.6837 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.60814e-08 0.0625 10124.9 10313.8 10334.8 PRESSURE: 255 3.34269e+13 -2.73275e+08 4381.89 -4.69634e+13 7.70984e+07 -2892.07 3.72944e+13 3.95141e+07 7915.65 GPRESSURE: 255 3.34269e+13 -2.73275e+08 4346.82 -4.69634e+13 7.70985e+07 -2939.76 3.72944e+13 3.95141e+07 8041.15 ENERGY: 255 7788.3004 12659.2721 5595.2778 63.8815 -30735.6838 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.85546e-09 0.1875 10294.9 10313.8 10334.8 PRESSURE: 256 3.34269e+13 -2.73275e+08 4381.96 -4.69634e+13 7.70984e+07 -2892.07 3.72944e+13 3.95141e+07 7915.62 GPRESSURE: 256 3.34269e+13 -2.73275e+08 4346.9 -4.69634e+13 7.70985e+07 -2939.77 3.72944e+13 3.95141e+07 8041.12 ENERGY: 256 7788.3001 12659.2699 5595.2777 63.8814 -30735.6838 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.93287e-09 0.0625 10311.9 10313.8 10334.8 PRESSURE: 257 3.34269e+13 -2.73275e+08 4381.96 -4.69634e+13 7.70984e+07 -2892.15 3.72944e+13 3.95141e+07 7915.61 GPRESSURE: 257 3.34269e+13 -2.73275e+08 4346.89 -4.69634e+13 7.70985e+07 -2939.84 3.72944e+13 3.95141e+07 8041.11 ENERGY: 257 7788.3000 12659.2697 5595.2777 63.8814 -30735.6838 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.24732e-10 0.0625 10311.9 10313.6 10313.8 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1537.45 PRESSURE: 258 3.34269e+13 -2.7327e+08 4147.93 -4.69634e+13 7.71295e+07 -10818.3 3.72944e+13 3.94723e+07 19804.3 GPRESSURE: 258 3.34269e+13 -2.7327e+08 4093.39 -4.69634e+13 7.71296e+07 -10873.7 3.72944e+13 3.94723e+07 19936.8 ENERGY: 258 7851.6316 12443.4824 5588.2112 74.6186 -30735.3651 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000212876 410.125 -1.53745e+07 -1.53745e+07 1.33389e+07 PRESSURE: 259 3.34269e+13 -2.73279e+08 6051.65 -4.69634e+13 7.71015e+07 -3320.02 3.72944e+13 3.94931e+07 14267.8 GPRESSURE: 259 3.34269e+13 -2.73279e+08 6007.81 -4.69634e+13 7.71016e+07 -3371.03 3.72944e+13 3.94931e+07 14392.7 ENERGY: 259 7758.7011 12537.6348 5591.7742 68.2658 -30736.1553 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000212876 880.188 -1.53745e+07 1.56577e+06 1.33389e+07 PRESSURE: 260 3.34269e+13 -2.73279e+08 6040.88 -4.69634e+13 7.71004e+07 -3047.41 3.72944e+13 3.94947e+07 13818.2 GPRESSURE: 260 3.34269e+13 -2.73279e+08 5998.08 -4.69634e+13 7.71005e+07 -3098.03 3.72944e+13 3.94947e+07 13942.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 7757.7700 12550.0233 5592.1549 67.7075 -30736.2031 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.45856e-05 481.375 -1.53745e+07 391640 1.56577e+06 PRESSURE: 261 3.34269e+13 -2.73279e+08 6012.45 -4.69634e+13 7.70997e+07 -2884.13 3.72944e+13 3.94959e+07 13475.9 GPRESSURE: 261 3.34269e+13 -2.73279e+08 5970.41 -4.69634e+13 7.70998e+07 -2934.45 3.72944e+13 3.94959e+07 13600.5 ENERGY: 261 7757.8975 12559.5042 5592.4406 67.3029 -30736.2258 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96559e-05 11.3125 -518287 391640 1.56577e+06 PRESSURE: 262 3.34269e+13 -2.73279e+08 6031.36 -4.69634e+13 7.71001e+07 -2976.24 3.72944e+13 3.94952e+07 13678.6 GPRESSURE: 262 3.34269e+13 -2.73279e+08 5988.87 -4.69634e+13 7.71002e+07 -3026.73 3.72944e+13 3.94952e+07 13803.2 ENERGY: 262 7757.7401 12553.8995 5592.2722 67.5398 -30736.2138 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.32552e-06 1.1875 -518287 21834.9 391640 PRESSURE: 263 3.34269e+13 -2.73279e+08 6029.75 -4.69634e+13 7.71001e+07 -2966.55 3.72944e+13 3.94953e+07 13658.5 GPRESSURE: 263 3.34269e+13 -2.73279e+08 5987.31 -4.69634e+13 7.71002e+07 -3017.02 3.72944e+13 3.94953e+07 13783.2 ENERGY: 263 7757.7453 12554.4550 5592.2890 67.5161 -30736.2151 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.88764e-06 1.25 -518287 -31380.2 21834.9 PRESSURE: 264 3.34269e+13 -2.73279e+08 6029.91 -4.69634e+13 7.71001e+07 -2967.59 3.72944e+13 3.94953e+07 13660.5 GPRESSURE: 264 3.34269e+13 -2.73279e+08 5987.47 -4.69634e+13 7.71002e+07 -3018.06 3.72944e+13 3.94953e+07 13785.2 ENERGY: 264 7757.7446 12554.3994 5592.2873 67.5184 -30736.2152 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.88764e-07 0.125 -31380.2 -26051.4 21834.9 PRESSURE: 265 3.34269e+13 -2.73279e+08 6030.06 -4.69634e+13 7.71001e+07 -2968.46 3.72944e+13 3.94953e+07 13662.3 GPRESSURE: 265 3.34269e+13 -2.73279e+08 5987.61 -4.69634e+13 7.71002e+07 -3018.94 3.72944e+13 3.94953e+07 13787 ENERGY: 265 7757.7441 12554.3493 5592.2858 67.5206 -30736.2148 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.28651e-08 0.0625 -31380.2 -26051.4 -21256.9 PRESSURE: 266 3.34269e+13 -2.73279e+08 6029.92 -4.69634e+13 7.71001e+07 -2967.6 3.72944e+13 3.94953e+07 13660.7 GPRESSURE: 266 3.34269e+13 -2.73279e+08 5987.48 -4.69634e+13 7.71002e+07 -3018.07 3.72944e+13 3.94953e+07 13785.3 ENERGY: 266 7757.7446 12554.3944 5592.2871 67.5187 -30736.2149 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.32753e-08 0.0625 -31380.2 -26051.4 -25571.9 PRESSURE: 267 3.34269e+13 -2.73279e+08 6029.92 -4.69634e+13 7.71001e+07 -2967.52 3.72944e+13 3.94953e+07 13660.5 GPRESSURE: 267 3.34269e+13 -2.73279e+08 5987.47 -4.69634e+13 7.71002e+07 -3017.99 3.72944e+13 3.94953e+07 13785.2 ENERGY: 267 7757.7446 12554.3989 5592.2873 67.5185 -30736.2147 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.93163e-08 0.0625 -31380.2 -26051.4 -26003.5 PRESSURE: 268 3.34269e+13 -2.73279e+08 6029.91 -4.69634e+13 7.71001e+07 -2967.51 3.72944e+13 3.94953e+07 13660.5 GPRESSURE: 268 3.34269e+13 -2.73279e+08 5987.47 -4.69634e+13 7.71002e+07 -3017.98 3.72944e+13 3.94953e+07 13785.2 ENERGY: 268 7757.7446 12554.3993 5592.2873 67.5184 -30736.2151 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.89204e-08 0.0625 -31380.2 -26051.4 -26046.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 401.005 PRESSURE: 269 3.34269e+13 -2.73279e+08 5754.01 -4.69634e+13 7.70975e+07 -2233.44 3.72944e+13 3.94983e+07 12714.3 GPRESSURE: 269 3.34269e+13 -2.73279e+08 5711.05 -4.69634e+13 7.70976e+07 -2283.63 3.72944e+13 3.94983e+07 12834.3 ENERGY: 269 7716.0902 12476.5474 5590.8728 71.7620 -30737.5888 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 270 3.34269e+13 -2.73279e+08 5363.06 -4.69634e+13 7.70956e+07 -1717.02 3.72944e+13 3.94996e+07 12308.8 GPRESSURE: 270 3.34269e+13 -2.73279e+08 5319.73 -4.69634e+13 7.70957e+07 -1766.86 3.72944e+13 3.94996e+07 12424.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 7691.0041 12405.7856 5589.5027 76.6109 -30738.9707 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 271 3.34269e+13 -2.73277e+08 4115.38 -4.69634e+13 7.70919e+07 -720.279 3.72944e+13 3.94989e+07 12534.5 GPRESSURE: 271 3.34269e+13 -2.73277e+08 4071.59 -4.69634e+13 7.7092e+07 -769.301 3.72944e+13 3.9499e+07 12645.3 ENERGY: 271 7693.2492 12284.9035 5586.9098 88.2105 -30741.8052 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 272 3.34269e+13 -2.7326e+08 -2759.47 -4.69634e+13 7.70794e+07 2987.3 3.72944e+13 3.94827e+07 17633.6 GPRESSURE: 272 3.34269e+13 -2.7326e+08 -2803.39 -4.69634e+13 7.70795e+07 2940.23 3.72944e+13 3.94827e+07 17742.4 ENERGY: 272 7933.3287 12119.3614 5582.2934 119.4669 -30748.0667 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000512483 766.625 -1.73394e+06 58658.3 4.68958e+06 PRESSURE: 273 3.34269e+13 -2.73277e+08 4278.82 -4.69634e+13 7.70923e+07 -835.569 3.72944e+13 3.94992e+07 12457.2 GPRESSURE: 273 3.34269e+13 -2.73278e+08 4235.06 -4.69634e+13 7.70924e+07 -884.679 3.72944e+13 3.94992e+07 12568.4 ENERGY: 273 7689.7397 12295.7873 5587.1601 86.9332 -30741.5152 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000358738 766.625 -127240 58658.3 4.68958e+06 PRESSURE: 274 3.34269e+13 -2.73277e+08 4168.9 -4.69634e+13 7.7092e+07 -757.878 3.72944e+13 3.9499e+07 12508.4 GPRESSURE: 274 3.34269e+13 -2.73277e+08 4125.12 -4.69634e+13 7.70921e+07 -806.929 3.72944e+13 3.9499e+07 12619.4 ENERGY: 274 7692.0433 12288.3604 5586.9897 87.7986 -30741.7124 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.70828e-05 0.6875 -127240 -1250 58658.3 PRESSURE: 275 3.34269e+13 -2.73277e+08 4163.6 -4.69634e+13 7.7092e+07 -754.077 3.72944e+13 3.9499e+07 12511 GPRESSURE: 275 3.34269e+13 -2.73277e+08 4119.82 -4.69634e+13 7.70921e+07 -803.125 3.72944e+13 3.9499e+07 12621.9 ENERGY: 275 7692.1604 12288.0135 5586.9817 87.8396 -30741.7214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.4705e-06 0.1875 -1250 4725.37 58658.3 PRESSURE: 276 3.34269e+13 -2.73277e+08 4164.13 -4.69634e+13 7.7092e+07 -754.443 3.72944e+13 3.9499e+07 12510.7 GPRESSURE: 276 3.34269e+13 -2.73277e+08 4120.35 -4.69634e+13 7.70921e+07 -803.491 3.72944e+13 3.9499e+07 12621.6 ENERGY: 276 7692.1487 12288.0482 5586.9825 87.8355 -30741.7203 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.97816e-06 0.1875 4127.68 4725.37 58658.3 PRESSURE: 277 3.34269e+13 -2.73277e+08 4163.65 -4.69634e+13 7.7092e+07 -754.11 3.72944e+13 3.9499e+07 12511 GPRESSURE: 277 3.34269e+13 -2.73277e+08 4119.87 -4.69634e+13 7.70921e+07 -803.157 3.72944e+13 3.9499e+07 12621.9 ENERGY: 277 7692.1592 12288.0169 5586.9818 87.8392 -30741.7214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.92892e-06 0.1875 4665.61 4725.37 58658.3 PRESSURE: 278 3.34269e+13 -2.73277e+08 4163.61 -4.69634e+13 7.7092e+07 -754.079 3.72944e+13 3.9499e+07 12511 GPRESSURE: 278 3.34269e+13 -2.73277e+08 4119.83 -4.69634e+13 7.70921e+07 -803.126 3.72944e+13 3.9499e+07 12621.9 ENERGY: 278 7692.1603 12288.0138 5586.9817 87.8396 -30741.7217 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.924e-06 0.1875 4719.4 4725.37 58658.3 PRESSURE: 279 3.34269e+13 -2.73277e+08 4163.6 -4.69634e+13 7.7092e+07 -754.075 3.72944e+13 3.9499e+07 12511 GPRESSURE: 279 3.34269e+13 -2.73277e+08 4119.82 -4.69634e+13 7.70921e+07 -803.123 3.72944e+13 3.9499e+07 12621.9 ENERGY: 279 7692.1604 12288.0135 5586.9817 87.8396 -30741.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.92351e-06 0.1875 4724.77 4725.37 58658.3 PRESSURE: 280 3.34269e+13 -2.73277e+08 4163.6 -4.69634e+13 7.7092e+07 -754.074 3.72944e+13 3.9499e+07 12511 GPRESSURE: 280 3.34269e+13 -2.73277e+08 4119.82 -4.69634e+13 7.70921e+07 -803.121 3.72944e+13 3.9499e+07 12621.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 7692.1604 12288.0135 5586.9817 87.8396 -30741.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.92346e-06 0.1875 4725.31 4725.37 58658.3 PRESSURE: 281 3.34269e+13 -2.73277e+08 4163.6 -4.69634e+13 7.7092e+07 -754.074 3.72944e+13 3.9499e+07 12511 GPRESSURE: 281 3.34269e+13 -2.73277e+08 4119.82 -4.69634e+13 7.70921e+07 -803.122 3.72944e+13 3.9499e+07 12621.9 ENERGY: 281 7692.1604 12288.0135 5586.9817 87.8396 -30741.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.4705e-12 0.125 4725.31 4725.36 4725.37 PRESSURE: 282 3.34269e+13 -2.73277e+08 4163.6 -4.69634e+13 7.7092e+07 -754.075 3.72944e+13 3.9499e+07 12511 GPRESSURE: 282 3.34269e+13 -2.73277e+08 4119.82 -4.69634e+13 7.70921e+07 -803.122 3.72944e+13 3.9499e+07 12621.9 ENERGY: 282 7692.1604 12288.0135 5586.9817 87.8396 -30741.7216 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.0394e-12 0.125 4725.36 4725.36 4725.37 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 236.873 PRESSURE: 283 3.34269e+13 -2.73278e+08 4479.09 -4.69634e+13 7.70939e+07 -1023.14 3.72944e+13 3.95011e+07 11714.5 GPRESSURE: 283 3.34269e+13 -2.73278e+08 4436.74 -4.69634e+13 7.7094e+07 -1069.59 3.72944e+13 3.95012e+07 11817.4 ENERGY: 283 7583.2839 12172.0786 5583.1537 79.8574 -30744.0622 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 284 3.34269e+13 -2.73278e+08 4429.36 -4.69634e+13 7.70953e+07 -1108.48 3.72944e+13 3.95037e+07 10751.4 GPRESSURE: 284 3.34269e+13 -2.73278e+08 4388.18 -4.69634e+13 7.70954e+07 -1152.54 3.72944e+13 3.95037e+07 10847.9 ENERGY: 284 7502.2019 12068.0407 5579.4436 72.4038 -30746.2048 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 285 3.34269e+13 -2.73273e+08 2854.33 -4.69634e+13 7.70986e+07 -1320.67 3.72944e+13 3.95143e+07 6913.58 GPRESSURE: 285 3.34269e+13 -2.73273e+08 2814.54 -4.69634e+13 7.70987e+07 -1360.66 3.72944e+13 3.95143e+07 7002.78 ENERGY: 285 7421.0725 11895.7055 5572.4665 59.3468 -30749.9575 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000428851 191.25 -1.48576e+06 -555896 2.20825e+06 PRESSURE: 286 3.34269e+13 -2.73278e+08 4279.58 -4.69634e+13 7.70959e+07 -1124.54 3.72944e+13 3.95052e+07 10183.5 GPRESSURE: 286 3.34269e+13 -2.73278e+08 4238.83 -4.69634e+13 7.7096e+07 -1167.58 3.72944e+13 3.95052e+07 10277.9 ENERGY: 286 7474.3951 12024.7632 5577.8032 69.2124 -30747.1178 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000285901 212.062 -555896 -74401.7 2.20825e+06 PRESSURE: 287 3.34269e+13 -2.73277e+08 4207.16 -4.69634e+13 7.70962e+07 -1130.49 3.72944e+13 3.95058e+07 9962.01 GPRESSURE: 287 3.34269e+13 -2.73277e+08 4166.54 -4.69634e+13 7.70962e+07 -1173.2 3.72944e+13 3.95058e+07 10055.6 ENERGY: 287 7466.1905 12010.5812 5577.2512 68.1542 -30747.4185 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.69809e-05 20.8125 -555896 -74401.7 103103 PRESSURE: 288 3.34269e+13 -2.73277e+08 4249.6 -4.69634e+13 7.7096e+07 -1126.98 3.72944e+13 3.95055e+07 10089.4 GPRESSURE: 288 3.34269e+13 -2.73277e+08 4208.91 -4.69634e+13 7.70961e+07 -1169.88 3.72944e+13 3.95055e+07 10183.4 ENERGY: 288 7470.7552 12018.5729 5577.5632 68.7513 -30747.2491 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.21022e-05 0.5 -74401.7 1682.05 103103 PRESSURE: 289 3.34269e+13 -2.73277e+08 4252.61 -4.69634e+13 7.7096e+07 -1126.73 3.72944e+13 3.95055e+07 10098.9 GPRESSURE: 289 3.34269e+13 -2.73277e+08 4211.91 -4.69634e+13 7.70961e+07 -1169.64 3.72944e+13 3.95055e+07 10193 ENERGY: 289 7471.1138 12019.1895 5577.5871 68.7973 -30747.2360 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.59276e-06 0.25 -74401.7 -5990.4 1682.05 PRESSURE: 290 3.34269e+13 -2.73277e+08 4251.14 -4.69634e+13 7.7096e+07 -1126.94 3.72944e+13 3.95055e+07 10094.2 GPRESSURE: 290 3.34269e+13 -2.73277e+08 4210.45 -4.69634e+13 7.70961e+07 -1169.84 3.72944e+13 3.95055e+07 10188.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 7470.9344 12018.8812 5577.5752 68.7743 -30747.2423 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.11312e-06 0.25 -74401.7 -5990.4 -2156.06 PRESSURE: 291 3.34269e+13 -2.73277e+08 4252.53 -4.69634e+13 7.7096e+07 -1126.82 3.72944e+13 3.95055e+07 10098.5 GPRESSURE: 291 3.34269e+13 -2.73277e+08 4211.84 -4.69634e+13 7.70961e+07 -1169.73 3.72944e+13 3.95055e+07 10192.5 ENERGY: 291 7471.0958 12019.1587 5577.5859 68.7950 -30747.2365 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.79638e-07 0.125 -5990.4 -5607.14 -2156.06 PRESSURE: 292 3.34269e+13 -2.73277e+08 4252.39 -4.69634e+13 7.7096e+07 -1126.76 3.72944e+13 3.95055e+07 10098 GPRESSURE: 292 3.34269e+13 -2.73277e+08 4211.7 -4.69634e+13 7.70961e+07 -1169.67 3.72944e+13 3.95055e+07 10192.1 ENERGY: 292 7471.0797 12019.1309 5577.5849 68.7929 -30747.2374 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.11312e-08 0.125 -5990.4 -5607.14 -5262.17 PRESSURE: 293 3.34269e+13 -2.73277e+08 4252.51 -4.69634e+13 7.7096e+07 -1126.75 3.72944e+13 3.95055e+07 10098.4 GPRESSURE: 293 3.34269e+13 -2.73277e+08 4211.82 -4.69634e+13 7.70961e+07 -1169.66 3.72944e+13 3.95055e+07 10192.4 ENERGY: 293 7471.0942 12019.1559 5577.5858 68.7948 -30747.2366 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.31674e-08 0.125 -5607.14 -5572.64 -5262.17 PRESSURE: 294 3.34269e+13 -2.73277e+08 4252.5 -4.69634e+13 7.7096e+07 -1126.75 3.72944e+13 3.95055e+07 10098.4 GPRESSURE: 294 3.34269e+13 -2.73277e+08 4211.81 -4.69634e+13 7.70961e+07 -1169.66 3.72944e+13 3.95055e+07 10192.4 ENERGY: 294 7471.0927 12019.1534 5577.5857 68.7946 -30747.2369 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.88507e-08 0.125 -5572.64 -5541.6 -5262.17 PRESSURE: 295 3.34269e+13 -2.73277e+08 4252.49 -4.69634e+13 7.7096e+07 -1126.75 3.72944e+13 3.95055e+07 10098.3 GPRESSURE: 295 3.34269e+13 -2.73277e+08 4211.8 -4.69634e+13 7.70961e+07 -1169.66 3.72944e+13 3.95055e+07 10192.4 ENERGY: 295 7471.0914 12019.1512 5577.5856 68.7944 -30747.2364 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.38163e-09 0.0625 -5572.64 -5541.6 -5513.65 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 316.784 PRESSURE: 296 3.34269e+13 -2.73279e+08 4538.47 -4.69634e+13 7.70944e+07 -656.276 3.72944e+13 3.95022e+07 11270 GPRESSURE: 296 3.34269e+13 -2.73279e+08 4499.38 -4.69634e+13 7.70944e+07 -694.682 3.72944e+13 3.95022e+07 11356.1 ENERGY: 296 7433.0927 11909.0984 5574.2472 67.5619 -30748.5525 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 297 3.34269e+13 -2.7328e+08 4636.78 -4.69634e+13 7.70936e+07 -453.428 3.72944e+13 3.94999e+07 12115.1 GPRESSURE: 297 3.34269e+13 -2.7328e+08 4599.2 -4.69634e+13 7.70936e+07 -487.128 3.72944e+13 3.94999e+07 12194.9 ENERGY: 297 7414.7217 11810.7646 5571.0905 66.3727 -30749.7569 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 298 3.34269e+13 -2.7328e+08 4524.6 -4.69634e+13 7.70941e+07 -740.348 3.72944e+13 3.94962e+07 13530.5 GPRESSURE: 298 3.34269e+13 -2.7328e+08 4489.8 -4.69634e+13 7.70941e+07 -764.09 3.72944e+13 3.94963e+07 13602.6 ENERGY: 298 7437.7671 11649.7389 5565.3055 64.1241 -30751.8513 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 299 3.34269e+13 -2.73276e+08 2586.89 -4.69634e+13 7.71178e+07 -8181.07 3.72944e+13 3.94778e+07 19690.1 GPRESSURE: 299 3.34269e+13 -2.73276e+08 2557.39 -4.69634e+13 7.71179e+07 -8183.1 3.72944e+13 3.94778e+07 19764.7 ENERGY: 299 7736.9150 11471.5352 5555.7205 60.1596 -30754.9679 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 55.7974 LOAD: AVG 4.8559 MAX 5.80132 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 1.70678 LDB: TIME 55.8003 LOAD: AVG 4.8559 MAX 4.95291 PROXIES: TOTAL 456 MAXPE 14 MAXPATCH 8 Refine 1.70678 BRACKET: 0.000608809 1075.88 -1.36805e+06 174581 6.46911e+06 PRESSURE: 300 3.34269e+13 -2.7328e+08 4552.78 -4.69634e+13 7.70939e+07 -655.331 3.72944e+13 3.94967e+07 13365.2 GPRESSURE: 300 3.34269e+13 -2.7328e+08 4517.68 -4.69634e+13 7.70938e+07 -680.216 3.72944e+13 3.94967e+07 13437.8 Info: Initial time: 48 CPUs 0.0639769 s/step 0.370237 days/ns 63570 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 7431.1918 11665.3003 5565.9155 64.3658 -30751.6381 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000202936 125.688 -1.36805e+06 -9973.06 174581 PRESSURE: 301 3.34269e+13 -2.7328e+08 4550.13 -4.69634e+13 7.70939e+07 -663.131 3.72944e+13 3.94966e+07 13381.5 GPRESSURE: 301 3.34269e+13 -2.7328e+08 4515.06 -4.69634e+13 7.70939e+07 -687.902 3.72944e+13 3.94967e+07 13454 ENERGY: 301 7431.8035 11663.7174 5565.8542 64.3415 -30751.6599 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000182603 125.688 -1.36805e+06 -9973.06 8201.98 PRESSURE: 302 3.34269e+13 -2.7328e+08 4552.43 -4.69634e+13 7.70939e+07 -656.349 3.72944e+13 3.94967e+07 13367.4 GPRESSURE: 302 3.34269e+13 -2.7328e+08 4517.34 -4.69634e+13 7.70938e+07 -681.218 3.72944e+13 3.94967e+07 13440 ENERGY: 302 7431.2723 11665.0902 5565.9074 64.3626 -30751.6415 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000180643 125.688 -1.36805e+06 -9973.06 -7568.23 PRESSURE: 303 3.34269e+13 -2.7328e+08 4552.74 -4.69634e+13 7.70939e+07 -655.429 3.72944e+13 3.94967e+07 13365.5 GPRESSURE: 303 3.34269e+13 -2.7328e+08 4517.64 -4.69634e+13 7.70938e+07 -680.312 3.72944e+13 3.94967e+07 13438.1 ENERGY: 303 7431.1998 11665.2793 5565.9147 64.3655 -30751.6388 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000180373 125.688 -1.36805e+06 -9973.06 -9732.62 PRESSURE: 304 3.34269e+13 -2.7328e+08 4552.77 -4.69634e+13 7.70939e+07 -655.343 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 304 3.34269e+13 -2.7328e+08 4517.67 -4.69634e+13 7.70938e+07 -680.227 3.72944e+13 3.94967e+07 13437.9 ENERGY: 304 7431.1926 11665.2982 5565.9155 64.3658 -30751.6385 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.99336e-08 0.0625 -9973.06 -9949.02 -9732.62 PRESSURE: 305 3.34269e+13 -2.7328e+08 4552.77 -4.69634e+13 7.70939e+07 -655.348 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 305 3.34269e+13 -2.7328e+08 4517.67 -4.69634e+13 7.70938e+07 -680.232 3.72944e+13 3.94967e+07 13437.9 ENERGY: 305 7431.1933 11665.2963 5565.9154 64.3658 -30751.6382 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.69402e-08 0.0625 -9949.02 -9927.38 -9732.62 PRESSURE: 306 3.34269e+13 -2.7328e+08 4552.77 -4.69634e+13 7.70939e+07 -655.358 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 306 3.34269e+13 -2.7328e+08 4517.67 -4.69634e+13 7.70938e+07 -680.242 3.72944e+13 3.94967e+07 13437.9 ENERGY: 306 7431.1940 11665.2946 5565.9153 64.3657 -30751.6383 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.42462e-08 0.0625 -9927.38 -9907.9 -9732.62 PRESSURE: 307 3.34269e+13 -2.7328e+08 4552.76 -4.69634e+13 7.70939e+07 -655.368 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 307 3.34269e+13 -2.7328e+08 4517.66 -4.69634e+13 7.70938e+07 -680.252 3.72944e+13 3.94967e+07 13437.9 ENERGY: 307 7431.1946 11665.2931 5565.9153 64.3657 -30751.6384 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.18216e-08 0.0625 -9907.9 -9890.37 -9732.62 PRESSURE: 308 3.34269e+13 -2.7328e+08 4552.76 -4.69634e+13 7.70939e+07 -655.374 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 308 3.34269e+13 -2.7328e+08 4517.66 -4.69634e+13 7.70938e+07 -680.258 3.72944e+13 3.94967e+07 13437.9 ENERGY: 308 7431.1951 11665.2917 5565.9152 64.3657 -30751.6386 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96394e-08 0.0625 -9890.37 -9874.6 -9732.62 PRESSURE: 309 3.34269e+13 -2.7328e+08 4552.76 -4.69634e+13 7.70939e+07 -655.379 3.72944e+13 3.94967e+07 13365.3 GPRESSURE: 309 3.34269e+13 -2.7328e+08 4517.66 -4.69634e+13 7.70938e+07 -680.263 3.72944e+13 3.94967e+07 13437.9 ENERGY: 309 7431.1956 11665.2904 5565.9152 64.3657 -30751.6388 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.76755e-08 0.0625 -9874.6 -9860.4 -9732.62 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 223.395 PRESSURE: 310 3.34269e+13 -2.7328e+08 4133.06 -4.69634e+13 7.70957e+07 -1748.37 3.72944e+13 3.94984e+07 13052.5 GPRESSURE: 310 3.34269e+13 -2.7328e+08 4097.84 -4.69634e+13 7.70957e+07 -1763.73 3.72944e+13 3.94984e+07 13114.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 7453.1403 11497.9305 5560.1400 78.4545 -30755.3227 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 311 3.34269e+13 -2.7328e+08 3811.41 -4.69634e+13 7.70957e+07 -2195.27 3.72944e+13 3.9499e+07 13059.8 GPRESSURE: 311 3.34269e+13 -2.7328e+08 3776.21 -4.69634e+13 7.70957e+07 -2201.55 3.72944e+13 3.9499e+07 13115 ENERGY: 311 7515.4850 11364.5205 5554.6350 95.0762 -30758.6989 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 312 3.34269e+13 -2.73279e+08 3071.98 -4.69634e+13 7.70943e+07 -2501.68 3.72944e+13 3.94992e+07 13231.1 GPRESSURE: 312 3.34269e+13 -2.73279e+08 3037.05 -4.69634e+13 7.70943e+07 -2490.95 3.72944e+13 3.94992e+07 13287.2 ENERGY: 312 7778.0563 11196.9173 5544.3387 132.4780 -30764.7349 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 313 3.34269e+13 -2.73263e+08 -1831.85 -4.69634e+13 7.70956e+07 -4713.1 3.72944e+13 3.94968e+07 13070.7 GPRESSURE: 313 3.34269e+13 -2.73263e+08 -1888.41 -4.69634e+13 7.70957e+07 -4650.42 3.72944e+13 3.94968e+07 13230.8 ENERGY: 313 8990.2125 11229.4466 5526.5551 207.4146 -30776.2520 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00137114 1947.12 -628965 534266 4.35087e+06 PRESSURE: 314 3.34269e+13 -2.7328e+08 3450.02 -4.69634e+13 7.7095e+07 -2398.19 3.72944e+13 3.94991e+07 13163 GPRESSURE: 314 3.34269e+13 -2.7328e+08 3414.97 -4.69634e+13 7.7095e+07 -2395.12 3.72944e+13 3.94992e+07 13216.2 ENERGY: 314 7633.2997 11257.6201 5548.9434 114.9267 -30762.0637 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000457047 77.4375 -628965 -2392.96 534266 PRESSURE: 315 3.34269e+13 -2.73279e+08 3416.14 -4.69634e+13 7.7095e+07 -2409.51 3.72944e+13 3.94991e+07 13171.6 GPRESSURE: 315 3.34269e+13 -2.73279e+08 3381.11 -4.69634e+13 7.70949e+07 -2405.67 3.72944e+13 3.94992e+07 13224.9 ENERGY: 315 7645.8454 11250.3368 5548.4742 116.6616 -30762.3366 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000268507 77.4375 -628965 -2392.96 50029.3 PRESSURE: 316 3.34269e+13 -2.7328e+08 3446.66 -4.69634e+13 7.7095e+07 -2399.36 3.72944e+13 3.94991e+07 13163.9 GPRESSURE: 316 3.34269e+13 -2.7328e+08 3411.61 -4.69634e+13 7.7095e+07 -2396.21 3.72944e+13 3.94992e+07 13217 ENERGY: 316 7634.5356 11256.8795 5548.8964 115.1000 -30762.0907 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000249653 77.4375 -628965 -2392.96 2843.68 PRESSURE: 317 3.34269e+13 -2.7328e+08 3449.69 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 317 3.34269e+13 -2.7328e+08 3414.64 -4.69634e+13 7.7095e+07 -2395.23 3.72944e+13 3.94992e+07 13216.3 ENERGY: 317 7633.4231 11257.5459 5548.9387 114.9441 -30762.0665 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.09488e-06 0.1875 -2392.96 -1869.35 2843.68 PRESSURE: 318 3.34269e+13 -2.7328e+08 3449.38 -4.69634e+13 7.7095e+07 -2398.42 3.72944e+13 3.94991e+07 13163.2 GPRESSURE: 318 3.34269e+13 -2.7328e+08 3414.33 -4.69634e+13 7.7095e+07 -2395.33 3.72944e+13 3.94992e+07 13216.3 ENERGY: 318 7633.5342 11257.4791 5548.9345 114.9597 -30762.0686 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.98028e-07 0.125 -2392.96 -1869.35 -1398.1 PRESSURE: 319 3.34269e+13 -2.7328e+08 3449.66 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 319 3.34269e+13 -2.7328e+08 3414.61 -4.69634e+13 7.7095e+07 -2395.24 3.72944e+13 3.94992e+07 13216.3 ENERGY: 319 7633.4342 11257.5392 5548.9383 114.9456 -30762.0663 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.28342e-07 0.125 -2392.96 -1869.35 -1822.23 PRESSURE: 320 3.34269e+13 -2.7328e+08 3449.68 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 320 3.34269e+13 -2.7328e+08 3414.63 -4.69634e+13 7.7095e+07 -2395.23 3.72944e+13 3.94992e+07 13216.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 7633.4242 11257.5452 5548.9386 114.9442 -30762.0664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.11374e-07 0.125 -2392.96 -1869.35 -1864.64 PRESSURE: 321 3.34269e+13 -2.7328e+08 3449.69 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 321 3.34269e+13 -2.7328e+08 3414.63 -4.69634e+13 7.7095e+07 -2395.23 3.72944e+13 3.94992e+07 13216.3 ENERGY: 321 7633.4232 11257.5458 5548.9387 114.9441 -30762.0664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.09677e-07 0.125 -2392.96 -1869.35 -1868.88 PRESSURE: 322 3.34269e+13 -2.7328e+08 3449.69 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 322 3.34269e+13 -2.7328e+08 3414.64 -4.69634e+13 7.7095e+07 -2395.23 3.72944e+13 3.94992e+07 13216.3 ENERGY: 322 7633.4231 11257.5459 5548.9387 114.9441 -30762.0663 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.09507e-07 0.125 -2392.96 -1869.35 -1869.31 PRESSURE: 323 3.34269e+13 -2.7328e+08 3449.69 -4.69634e+13 7.7095e+07 -2398.32 3.72944e+13 3.94991e+07 13163.1 GPRESSURE: 323 3.34269e+13 -2.7328e+08 3414.64 -4.69634e+13 7.7095e+07 -2395.23 3.72944e+13 3.94992e+07 13216.3 ENERGY: 323 7633.4231 11257.5459 5548.9387 114.9441 -30762.0664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.0949e-07 0.125 -2392.96 -1869.35 -1869.35 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 285.958 PRESSURE: 324 3.34269e+13 -2.73276e+08 3784.42 -4.69634e+13 7.71031e+07 -2671.73 3.72944e+13 3.95107e+07 8299.16 GPRESSURE: 324 3.34269e+13 -2.73276e+08 3741.59 -4.69634e+13 7.71031e+07 -2672.46 3.72944e+13 3.95107e+07 8365.1 ENERGY: 324 7322.2434 10963.9263 5531.8557 87.0390 -30773.9689 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 325 3.34269e+13 -2.73255e+08 -1145.83 -4.69634e+13 7.71174e+07 -2955 3.72944e+13 3.95945e+07 -22469.2 GPRESSURE: 325 3.34269e+13 -2.73255e+08 -1202.78 -4.69634e+13 7.71174e+07 -2963.45 3.72944e+13 3.95946e+07 -22352.2 ENERGY: 325 7244.7264 10797.0918 5516.5620 65.1318 -30784.7664 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000715081 2338.12 -2.85958e+06 1.08014e+06 1.5537e+07 PRESSURE: 326 3.34269e+13 -2.73278e+08 3951.7 -4.69634e+13 7.71008e+07 -2604.58 3.72944e+13 3.95057e+07 10322.9 GPRESSURE: 326 3.34269e+13 -2.73278e+08 3910.93 -4.69634e+13 7.71008e+07 -2604.1 3.72944e+13 3.95057e+07 10383 ENERGY: 326 7374.2745 11022.7038 5535.7692 93.2001 -30771.2106 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000357541 456.062 -2.85958e+06 -233146 1.08014e+06 PRESSURE: 327 3.34269e+13 -2.73277e+08 3935.66 -4.69634e+13 7.71012e+07 -2615.85 3.72944e+13 3.95065e+07 10008 GPRESSURE: 327 3.34269e+13 -2.73277e+08 3894.52 -4.69634e+13 7.71012e+07 -2615.58 3.72944e+13 3.95065e+07 10069 ENERGY: 327 7363.5017 11011.1557 5535.0293 92.0216 -30771.7319 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.53393e-05 35.3125 -233146 -14896.5 1.08014e+06 PRESSURE: 328 3.34269e+13 -2.73277e+08 3926.73 -4.69634e+13 7.71014e+07 -2620.89 3.72944e+13 3.95068e+07 9863.01 GPRESSURE: 328 3.34269e+13 -2.73277e+08 3885.43 -4.69634e+13 7.71014e+07 -2620.71 3.72944e+13 3.95069e+07 9924.45 ENERGY: 328 7358.9730 11006.2193 5534.7090 91.5134 -30771.9570 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.29108e-05 2.0625 -233146 -14896.5 83418 PRESSURE: 329 3.34269e+13 -2.73277e+08 3934.15 -4.69634e+13 7.71013e+07 -2616.74 3.72944e+13 3.95065e+07 9982.57 GPRESSURE: 329 3.34269e+13 -2.73277e+08 3892.98 -4.69634e+13 7.71012e+07 -2616.48 3.72944e+13 3.95066e+07 10043.7 ENERGY: 329 7362.6906 11010.2753 5534.9723 91.9311 -30771.7712 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.9365e-06 0.25 -14896.5 2410.15 83418 PRESSURE: 330 3.34269e+13 -2.73277e+08 3934.29 -4.69634e+13 7.71013e+07 -2616.65 3.72944e+13 3.95065e+07 9985.11 GPRESSURE: 330 3.34269e+13 -2.73277e+08 3893.13 -4.69634e+13 7.71012e+07 -2616.39 3.72944e+13 3.95066e+07 10046.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 7362.7716 11010.3633 5534.9780 91.9402 -30771.7678 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.23225e-06 0.0625 -14896.5 676.373 2410.15 PRESSURE: 331 3.34269e+13 -2.73277e+08 3934.44 -4.69634e+13 7.71013e+07 -2616.57 3.72944e+13 3.95065e+07 9987.4 GPRESSURE: 331 3.34269e+13 -2.73277e+08 3893.27 -4.69634e+13 7.71012e+07 -2616.32 3.72944e+13 3.95066e+07 10048.5 ENERGY: 331 7362.8445 11010.4425 5534.9832 91.9483 -30771.7640 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10902e-06 0.125 -14896.5 -883.436 676.373 PRESSURE: 332 3.34269e+13 -2.73277e+08 3934.42 -4.69634e+13 7.71013e+07 -2616.58 3.72944e+13 3.95065e+07 9987.17 GPRESSURE: 332 3.34269e+13 -2.73277e+08 3893.26 -4.69634e+13 7.71012e+07 -2616.33 3.72944e+13 3.95066e+07 10048.2 ENERGY: 332 7362.8372 11010.4346 5534.9826 91.9475 -30771.7647 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.00921e-06 0.25 -14896.5 -883.436 -727.478 PRESSURE: 333 3.34269e+13 -2.73277e+08 3934.43 -4.69634e+13 7.71013e+07 -2616.57 3.72944e+13 3.95065e+07 9987.38 GPRESSURE: 333 3.34269e+13 -2.73277e+08 3893.27 -4.69634e+13 7.71012e+07 -2616.32 3.72944e+13 3.95066e+07 10048.5 ENERGY: 333 7362.8438 11010.4417 5534.9831 91.9482 -30771.7642 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.99228e-07 0.125 -14896.5 -883.436 -867.835 PRESSURE: 334 3.34269e+13 -2.73277e+08 3934.44 -4.69634e+13 7.71013e+07 -2616.57 3.72944e+13 3.95065e+07 9987.4 GPRESSURE: 334 3.34269e+13 -2.73277e+08 3893.27 -4.69634e+13 7.71012e+07 -2616.32 3.72944e+13 3.95066e+07 10048.5 ENERGY: 334 7362.8444 11010.4424 5534.9832 91.9483 -30771.7641 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.9823e-07 0.125 -14896.5 -883.436 -881.873 PRESSURE: 335 3.34269e+13 -2.73277e+08 3934.44 -4.69634e+13 7.71013e+07 -2616.57 3.72944e+13 3.95065e+07 9987.4 GPRESSURE: 335 3.34269e+13 -2.73277e+08 3893.27 -4.69634e+13 7.71012e+07 -2616.32 3.72944e+13 3.95066e+07 10048.5 ENERGY: 335 7362.8445 11010.4425 5534.9832 91.9483 -30771.7641 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.9813e-07 0.125 -14896.5 -883.436 -883.277 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 504.787 PRESSURE: 336 3.34269e+13 -2.73279e+08 4428.92 -4.69634e+13 7.71036e+07 -2995.38 3.72944e+13 3.9495e+07 13746 GPRESSURE: 336 3.34269e+13 -2.73279e+08 4386.78 -4.69634e+13 7.71036e+07 -2999.6 3.72944e+13 3.9495e+07 13819.6 ENERGY: 336 7216.6250 10819.3598 5523.3420 74.4612 -30778.4265 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 337 3.34269e+13 -2.73283e+08 5385.99 -4.69634e+13 7.71227e+07 -8563.24 3.72944e+13 3.94709e+07 21330 GPRESSURE: 337 3.34269e+13 -2.73283e+08 5342.65 -4.69634e+13 7.71227e+07 -8570.63 3.72944e+13 3.94709e+07 21427.8 ENERGY: 337 7180.1302 10694.2241 5512.6371 59.4145 -30784.0439 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000306245 569.875 -5.04787e+06 -389521 9.57485e+06 PRESSURE: 338 3.34269e+13 -2.7328e+08 4471.46 -4.69634e+13 7.71044e+07 -3213.19 3.72944e+13 3.94936e+07 14204.6 GPRESSURE: 338 3.34269e+13 -2.7328e+08 4429.22 -4.69634e+13 7.71044e+07 -3217.79 3.72944e+13 3.94936e+07 14280.1 ENERGY: 338 7208.2975 10803.7705 5522.2291 72.8275 -30779.0381 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000153123 571.188 -389521 224052 9.57485e+06 PRESSURE: 339 3.34269e+13 -2.7328e+08 4455.63 -4.69634e+13 7.71041e+07 -3129.06 3.72944e+13 3.94941e+07 14034.7 GPRESSURE: 339 3.34269e+13 -2.7328e+08 4413.43 -4.69634e+13 7.71041e+07 -3133.52 3.72944e+13 3.94941e+07 14109.5 ENERGY: 339 7211.1834 10809.3318 5522.6305 73.4154 -30778.8182 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.53123e-05 2 -389521 -3376.23 224052 PRESSURE: 340 3.34269e+13 -2.7328e+08 4457.19 -4.69634e+13 7.71041e+07 -3137.18 3.72944e+13 3.94941e+07 14051.5 GPRESSURE: 340 3.34269e+13 -2.7328e+08 4414.99 -4.69634e+13 7.71041e+07 -3141.66 3.72944e+13 3.94941e+07 14126.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 7210.8884 10808.7718 5522.5903 73.3565 -30778.8401 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.53761e-06 0.75 -3376.23 19071.9 224052 PRESSURE: 341 3.34269e+13 -2.7328e+08 4457.03 -4.69634e+13 7.71041e+07 -3136.36 3.72944e+13 3.94941e+07 14049.8 GPRESSURE: 341 3.34269e+13 -2.7328e+08 4414.83 -4.69634e+13 7.71041e+07 -3140.84 3.72944e+13 3.94941e+07 14124.7 ENERGY: 341 7210.9179 10808.8277 5522.5943 73.3624 -30778.8380 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.53761e-07 0.0625 -3376.23 16824.4 19071.9 PRESSURE: 342 3.34269e+13 -2.7328e+08 4456.89 -4.69634e+13 7.71041e+07 -3135.63 3.72944e+13 3.94941e+07 14048.3 GPRESSURE: 342 3.34269e+13 -2.7328e+08 4414.68 -4.69634e+13 7.71041e+07 -3140.1 3.72944e+13 3.94941e+07 14123.2 ENERGY: 342 7210.9444 10808.8781 5522.5979 73.3677 -30778.8359 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.98385e-07 0.125 -3376.23 14802.1 16824.4 PRESSURE: 343 3.34269e+13 -2.7328e+08 4456.76 -4.69634e+13 7.71041e+07 -3134.97 3.72944e+13 3.94941e+07 14046.9 GPRESSURE: 343 3.34269e+13 -2.7328e+08 4414.56 -4.69634e+13 7.71041e+07 -3139.44 3.72944e+13 3.94941e+07 14121.8 ENERGY: 343 7210.9682 10808.9235 5522.6012 73.3725 -30778.8344 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.46931e-08 0.0625 12982.4 14802.1 16824.4 PRESSURE: 344 3.34269e+13 -2.7328e+08 4456.87 -4.69634e+13 7.71041e+07 -3135.56 3.72944e+13 3.94941e+07 14048.2 GPRESSURE: 344 3.34269e+13 -2.7328e+08 4414.67 -4.69634e+13 7.71041e+07 -3140.03 3.72944e+13 3.94941e+07 14123 ENERGY: 344 7210.9468 10808.8827 5522.5982 73.3682 -30778.8359 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.48546e-08 0.0625 12982.4 14620.1 14802.1 PRESSURE: 345 3.34269e+13 -2.7328e+08 4456.86 -4.69634e+13 7.71041e+07 -3135.5 3.72944e+13 3.94941e+07 14048.1 GPRESSURE: 345 3.34269e+13 -2.7328e+08 4414.66 -4.69634e+13 7.71041e+07 -3139.98 3.72944e+13 3.94941e+07 14122.9 ENERGY: 345 7210.9489 10808.8867 5522.5985 73.3686 -30778.8355 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.52238e-09 0.0625 14456.3 14620.1 14802.1 PRESSURE: 346 3.34269e+13 -2.7328e+08 4456.87 -4.69634e+13 7.71041e+07 -3135.55 3.72944e+13 3.94941e+07 14048.2 GPRESSURE: 346 3.34269e+13 -2.7328e+08 4414.67 -4.69634e+13 7.71041e+07 -3140.03 3.72944e+13 3.94941e+07 14123 ENERGY: 346 7210.9470 10808.8831 5522.5983 73.3682 -30778.8357 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.88915e-09 0.125 14603.7 14620.1 14802.1 PRESSURE: 347 3.34269e+13 -2.7328e+08 4456.88 -4.69634e+13 7.71041e+07 -3135.56 3.72944e+13 3.94941e+07 14048.2 GPRESSURE: 347 3.34269e+13 -2.7328e+08 4414.67 -4.69634e+13 7.71041e+07 -3140.03 3.72944e+13 3.94941e+07 14123 ENERGY: 347 7210.9468 10808.8827 5522.5982 73.3682 -30778.8357 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.52583e-09 0.0625 14618.5 14620.1 14802.1 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 480.359 PRESSURE: 348 3.34269e+13 -2.73279e+08 3733.79 -4.69634e+13 7.70989e+07 -2088.02 3.72944e+13 3.9498e+07 13552.9 GPRESSURE: 348 3.34269e+13 -2.73279e+08 3694.49 -4.69634e+13 7.70989e+07 -2094.28 3.72944e+13 3.9498e+07 13632.2 ENERGY: 348 7185.2784 10716.1125 5516.0520 67.8595 -30783.0065 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 349 3.34269e+13 -2.73279e+08 3055.72 -4.69634e+13 7.70939e+07 -971.752 3.72944e+13 3.94998e+07 13591.1 GPRESSURE: 349 3.34269e+13 -2.73279e+08 3019.15 -4.69634e+13 7.70939e+07 -980.087 3.72944e+13 3.94998e+07 13677.8 ENERGY: 349 7181.1424 10638.4975 5509.7467 62.1765 -30787.0165 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 350 3.34269e+13 -2.73277e+08 1801.88 -4.69634e+13 7.70811e+07 2513.01 3.72944e+13 3.94974e+07 15328.6 GPRESSURE: 350 3.34269e+13 -2.73277e+08 1770.52 -4.69634e+13 7.70811e+07 2499.99 3.72944e+13 3.94974e+07 15438.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 7238.1875 10528.4927 5498.0861 51.1580 -30794.6989 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000234645 160.75 -2.93558e+06 -1.17465e+06 2.95479e+06 PRESSURE: 351 3.34269e+13 -2.73278e+08 2661.65 -4.69634e+13 7.70907e+07 -160.492 3.72944e+13 3.95e+07 13862.5 GPRESSURE: 351 3.34269e+13 -2.73278e+08 2626.68 -4.69634e+13 7.70907e+07 -170.186 3.72944e+13 3.95e+07 13955 ENERGY: 351 7189.1753 10598.8412 5506.0678 58.7334 -30789.3802 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00015643 149.438 -1.17465e+06 -66300.7 2.95479e+06 PRESSURE: 352 3.34269e+13 -2.73278e+08 2572.46 -4.69634e+13 7.70899e+07 48.9141 3.72944e+13 3.94999e+07 13953.1 GPRESSURE: 352 3.34269e+13 -2.73278e+08 2537.87 -4.69634e+13 7.70899e+07 38.8988 3.72944e+13 3.94999e+07 14047.1 ENERGY: 352 7192.1563 10590.4953 5505.2377 57.9479 -30789.9188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.82794e-05 29.8125 -1.17465e+06 -66300.7 200375 PRESSURE: 353 3.34269e+13 -2.73278e+08 2639.72 -4.69634e+13 7.70905e+07 -109.988 3.72944e+13 3.95e+07 13883.7 GPRESSURE: 353 3.34269e+13 -2.73278e+08 2604.84 -4.69634e+13 7.70905e+07 -119.761 3.72944e+13 3.95e+07 13976.6 ENERGY: 353 7189.8676 10596.7658 5505.8635 58.5403 -30789.5126 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.09056e-05 0.75 -66300.7 -1337.73 200375 PRESSURE: 354 3.34269e+13 -2.73278e+08 2632.98 -4.69634e+13 7.70904e+07 -94.3543 3.72944e+13 3.95e+07 13890.4 GPRESSURE: 354 3.34269e+13 -2.73278e+08 2598.14 -4.69634e+13 7.70905e+07 -104.151 3.72944e+13 3.95e+07 13983.4 ENERGY: 354 7190.0856 10596.1312 5505.8007 58.4809 -30789.5526 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.22909e-06 0.875 -1337.73 18696.9 200375 PRESSURE: 355 3.34269e+13 -2.73278e+08 2633.65 -4.69634e+13 7.70904e+07 -95.9127 3.72944e+13 3.95e+07 13889.7 GPRESSURE: 355 3.34269e+13 -2.73278e+08 2598.8 -4.69634e+13 7.70905e+07 -105.707 3.72944e+13 3.95e+07 13982.7 ENERGY: 355 7190.0637 10596.1946 5505.8070 58.4869 -30789.5493 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.48847e-06 0.875 16692 18696.9 200375 PRESSURE: 356 3.34269e+13 -2.73278e+08 2633.05 -4.69634e+13 7.70904e+07 -94.5076 3.72944e+13 3.95e+07 13890.3 GPRESSURE: 356 3.34269e+13 -2.73278e+08 2598.21 -4.69634e+13 7.70905e+07 -104.304 3.72944e+13 3.95e+07 13983.3 ENERGY: 356 7190.0834 10596.1376 5505.8014 58.4815 -30789.5525 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.22909e-08 0.0625 16692 18496.4 18696.9 PRESSURE: 357 3.34269e+13 -2.73278e+08 2633.11 -4.69634e+13 7.70904e+07 -94.6443 3.72944e+13 3.95e+07 13890.3 GPRESSURE: 357 3.34269e+13 -2.73278e+08 2598.26 -4.69634e+13 7.70905e+07 -104.44 3.72944e+13 3.95e+07 13983.3 ENERGY: 357 7190.0815 10596.1433 5505.8019 58.4821 -30789.5522 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.40618e-08 0.0625 16692 18315.9 18496.4 PRESSURE: 358 3.34269e+13 -2.73278e+08 2633.16 -4.69634e+13 7.70904e+07 -94.774 3.72944e+13 3.95e+07 13890.2 GPRESSURE: 358 3.34269e+13 -2.73278e+08 2598.32 -4.69634e+13 7.70905e+07 -104.57 3.72944e+13 3.95e+07 13983.2 ENERGY: 358 7190.0797 10596.1484 5505.8024 58.4825 -30789.5516 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.66556e-08 0.0625 16692 18153.5 18315.9 PRESSURE: 359 3.34269e+13 -2.73278e+08 2633.21 -4.69634e+13 7.70904e+07 -94.888 3.72944e+13 3.95e+07 13890.2 GPRESSURE: 359 3.34269e+13 -2.73278e+08 2598.37 -4.69634e+13 7.70905e+07 -104.684 3.72944e+13 3.95e+07 13983.2 ENERGY: 359 7190.0781 10596.1530 5505.8029 58.4830 -30789.5515 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.999e-08 0.0625 16692 18007.4 18153.5 PRESSURE: 360 3.34269e+13 -2.73278e+08 2633.25 -4.69634e+13 7.70904e+07 -94.9897 3.72944e+13 3.95e+07 13890.1 GPRESSURE: 360 3.34269e+13 -2.73278e+08 2598.41 -4.69634e+13 7.70905e+07 -104.785 3.72944e+13 3.95e+07 13983.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 7190.0767 10596.1572 5505.8033 58.4834 -30789.5512 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.13981e-08 0.0625 17875.8 18007.4 18153.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 181.891 PRESSURE: 361 3.34269e+13 -2.73278e+08 2642.99 -4.69634e+13 7.70929e+07 -703.478 3.72944e+13 3.95019e+07 13365.6 GPRESSURE: 361 3.34269e+13 -2.73278e+08 2611.35 -4.69634e+13 7.70929e+07 -715.558 3.72944e+13 3.95019e+07 13457.8 ENERGY: 361 7176.0620 10539.9789 5502.1284 60.2033 -30790.6942 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 362 3.34269e+13 -2.73278e+08 2584.66 -4.69634e+13 7.70949e+07 -1148.63 3.72944e+13 3.95036e+07 12869.5 GPRESSURE: 362 3.34269e+13 -2.73278e+08 2555.87 -4.69634e+13 7.70949e+07 -1162.74 3.72944e+13 3.95036e+07 12962.5 ENERGY: 362 7179.6320 10490.5445 5498.5839 62.2399 -30791.8903 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 363 3.34269e+13 -2.73276e+08 2307.83 -4.69634e+13 7.70979e+07 -1692.88 3.72944e+13 3.95069e+07 11889.2 GPRESSURE: 363 3.34269e+13 -2.73276e+08 2283.89 -4.69634e+13 7.70979e+07 -1710.66 3.72944e+13 3.95069e+07 11988.4 ENERGY: 363 7240.0629 10412.1998 5491.8945 67.3525 -30794.4551 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 364 3.34269e+13 -2.73271e+08 1246.07 -4.69634e+13 7.71023e+07 -1934.86 3.72944e+13 3.95135e+07 9776.09 GPRESSURE: 364 3.34269e+13 -2.73271e+08 1229.36 -4.69634e+13 7.71024e+07 -1960.14 3.72944e+13 3.95135e+07 9903.7 ENERGY: 364 7577.3341 10338.9939 5480.2043 82.3002 -30800.3345 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000680737 350.562 -824752 20076.3 1.48697e+06 PRESSURE: 365 3.34269e+13 -2.73276e+08 2343.96 -4.69634e+13 7.70976e+07 -1654.84 3.72944e+13 3.95066e+07 11988.6 GPRESSURE: 365 3.34269e+13 -2.73276e+08 2319.57 -4.69634e+13 7.70977e+07 -1672.27 3.72944e+13 3.95066e+07 12086.9 ENERGY: 365 7230.8020 10418.7924 5492.5390 66.7752 -30794.1880 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000476516 350.562 -59902.3 20076.3 1.48697e+06 PRESSURE: 366 3.34269e+13 -2.73276e+08 2316.06 -4.69634e+13 7.70978e+07 -1684.65 3.72944e+13 3.95068e+07 11911.5 GPRESSURE: 366 3.34269e+13 -2.73276e+08 2292.02 -4.69634e+13 7.70979e+07 -1702.35 3.72944e+13 3.95068e+07 12010.5 ENERGY: 366 7237.9285 10413.6508 5492.0382 67.2220 -30794.3956 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000458901 350.562 2253.15 20076.3 1.48697e+06 PRESSURE: 367 3.34269e+13 -2.73276e+08 2310.39 -4.69634e+13 7.70979e+07 -1690.34 3.72944e+13 3.95069e+07 11896.1 GPRESSURE: 367 3.34269e+13 -2.73276e+08 2286.42 -4.69634e+13 7.70979e+07 -1708.1 3.72944e+13 3.95069e+07 11995.2 ENERGY: 367 7239.3975 10412.6481 5491.9390 67.3120 -30794.4363 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.07689e-06 0.0625 2253.15 14556.3 20076.3 PRESSURE: 368 3.34269e+13 -2.73276e+08 2311.67 -4.69634e+13 7.70978e+07 -1689.06 3.72944e+13 3.95068e+07 11899.6 GPRESSURE: 368 3.34269e+13 -2.73276e+08 2287.68 -4.69634e+13 7.70979e+07 -1706.81 3.72944e+13 3.95068e+07 11998.7 ENERGY: 368 7239.0660 10412.8727 5491.9613 67.2917 -30794.4269 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.50334e-06 0.0625 2253.15 11793.9 14556.3 PRESSURE: 369 3.34269e+13 -2.73276e+08 2312.42 -4.69634e+13 7.70978e+07 -1688.32 3.72944e+13 3.95068e+07 11901.6 GPRESSURE: 369 3.34269e+13 -2.73276e+08 2288.42 -4.69634e+13 7.70979e+07 -1706.06 3.72944e+13 3.95068e+07 12000.7 ENERGY: 369 7238.8725 10413.0043 5491.9743 67.2799 -30794.4218 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.71628e-06 0.0625 2253.15 10178.1 11793.9 PRESSURE: 370 3.34269e+13 -2.73276e+08 2312.91 -4.69634e+13 7.70978e+07 -1687.84 3.72944e+13 3.95068e+07 11902.9 GPRESSURE: 370 3.34269e+13 -2.73276e+08 2288.9 -4.69634e+13 7.70979e+07 -1705.57 3.72944e+13 3.95068e+07 12002 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 7238.7453 10413.0910 5491.9829 67.2721 -30794.4184 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.63318e-07 0.0625 9113.92 10178.1 11793.9 PRESSURE: 371 3.34269e+13 -2.73276e+08 2312.46 -4.69634e+13 7.70978e+07 -1688.27 3.72944e+13 3.95068e+07 11901.7 GPRESSURE: 371 3.34269e+13 -2.73276e+08 2288.46 -4.69634e+13 7.70979e+07 -1706.01 3.72944e+13 3.95068e+07 12000.8 ENERGY: 371 7238.8598 10413.0130 5491.9752 67.2791 -30794.4214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.90545e-07 0.0625 10071.7 10178.1 11793.9 PRESSURE: 372 3.34269e+13 -2.73276e+08 2312.42 -4.69634e+13 7.70978e+07 -1688.32 3.72944e+13 3.95068e+07 11901.6 GPRESSURE: 372 3.34269e+13 -2.73276e+08 2288.42 -4.69634e+13 7.70979e+07 -1706.06 3.72944e+13 3.95068e+07 12000.7 ENERGY: 372 7238.8712 10413.0052 5491.9744 67.2798 -30794.4223 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.03081e-08 0.0625 10071.7 10167.5 10178.1 PRESSURE: 373 3.34269e+13 -2.73276e+08 2312.42 -4.69634e+13 7.70978e+07 -1688.31 3.72944e+13 3.95068e+07 11901.6 GPRESSURE: 373 3.34269e+13 -2.73276e+08 2288.43 -4.69634e+13 7.70979e+07 -1706.05 3.72944e+13 3.95068e+07 12000.7 ENERGY: 373 7238.8701 10413.0059 5491.9745 67.2798 -30794.4221 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.75854e-09 0.0625 10157.9 10167.5 10178.1 PRESSURE: 374 3.34269e+13 -2.73276e+08 2312.42 -4.69634e+13 7.70978e+07 -1688.32 3.72944e+13 3.95068e+07 11901.6 GPRESSURE: 374 3.34269e+13 -2.73276e+08 2288.42 -4.69634e+13 7.70979e+07 -1706.06 3.72944e+13 3.95068e+07 12000.7 ENERGY: 374 7238.8711 10413.0052 5491.9744 67.2798 -30794.4221 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.72773e-09 0.125 10157.9 10166.5 10167.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 338.521 PRESSURE: 375 3.34269e+13 -2.73277e+08 2506.22 -4.69634e+13 7.70982e+07 -1699.09 3.72944e+13 3.94964e+07 15211.5 GPRESSURE: 375 3.34269e+13 -2.73277e+08 2488.61 -4.69634e+13 7.70983e+07 -1715.33 3.72944e+13 3.94964e+07 15314.1 ENERGY: 375 7271.9824 10333.8132 5485.0982 74.3002 -30797.1099 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 376 3.34269e+13 -2.73275e+08 1915.94 -4.69634e+13 7.7103e+07 -3084.47 3.72944e+13 3.94903e+07 17064.4 GPRESSURE: 376 3.34269e+13 -2.73275e+08 1904.05 -4.69634e+13 7.71031e+07 -3098.77 3.72944e+13 3.94903e+07 17177.2 ENERGY: 376 7383.2034 10297.1217 5478.9084 81.8199 -30799.0489 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000337315 243.188 -3.38521e+06 336250 2.44142e+06 PRESSURE: 377 3.34269e+13 -2.73277e+08 2535.76 -4.69634e+13 7.7098e+07 -1629.83 3.72944e+13 3.94971e+07 14979.7 GPRESSURE: 377 3.34269e+13 -2.73277e+08 2517.51 -4.69634e+13 7.7098e+07 -1646.25 3.72944e+13 3.94971e+07 15081.6 ENERGY: 377 7264.9401 10340.1622 5485.7914 73.5337 -30796.8747 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000168658 215.5 -3.38521e+06 64294.5 336250 PRESSURE: 378 3.34269e+13 -2.73277e+08 2554.27 -4.69634e+13 7.70978e+07 -1582.33 3.72944e+13 3.94978e+07 14771.9 GPRESSURE: 378 3.34269e+13 -2.73277e+08 2535.48 -4.69634e+13 7.70978e+07 -1598.9 3.72944e+13 3.94978e+07 14873.3 ENERGY: 378 7259.6505 10345.9096 5486.3844 72.8890 -30796.6692 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.28984e-05 3.75 -178850 64294.5 336250 PRESSURE: 379 3.34269e+13 -2.73277e+08 2540.89 -4.69634e+13 7.70979e+07 -1617.19 3.72944e+13 3.94973e+07 14929.6 GPRESSURE: 379 3.34269e+13 -2.73277e+08 2522.51 -4.69634e+13 7.7098e+07 -1633.65 3.72944e+13 3.94973e+07 15031.4 ENERGY: 379 7263.5809 10341.5455 5485.9369 73.3746 -30796.8248 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.50844e-05 1.0625 -178850 5613.84 64294.5 PRESSURE: 380 3.34269e+13 -2.73277e+08 2542.38 -4.69634e+13 7.70979e+07 -1613.43 3.72944e+13 3.94973e+07 14914.1 GPRESSURE: 380 3.34269e+13 -2.73277e+08 2523.96 -4.69634e+13 7.7098e+07 -1629.9 3.72944e+13 3.94973e+07 15015.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 7263.1721 10341.9732 5485.9815 73.3259 -30796.8093 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1371e-05 1.0625 -178850 -12504.5 5613.84 PRESSURE: 381 3.34269e+13 -2.73277e+08 2541.64 -4.69634e+13 7.70979e+07 -1615.3 3.72944e+13 3.94973e+07 14921.9 GPRESSURE: 381 3.34269e+13 -2.73277e+08 2523.24 -4.69634e+13 7.7098e+07 -1631.76 3.72944e+13 3.94973e+07 15023.6 ENERGY: 381 7263.3761 10341.7591 5485.9592 73.3502 -30796.8168 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1371e-06 0.0625 -12504.5 -3436.43 5613.84 PRESSURE: 382 3.34269e+13 -2.73277e+08 2541.57 -4.69634e+13 7.70979e+07 -1615.48 3.72944e+13 3.94973e+07 14922.7 GPRESSURE: 382 3.34269e+13 -2.73277e+08 2523.17 -4.69634e+13 7.7098e+07 -1631.95 3.72944e+13 3.94973e+07 15024.4 ENERGY: 382 7263.3965 10341.7377 5485.9569 73.3527 -30796.8178 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.25406e-07 0.0625 -12504.5 -3436.43 -2530.61 PRESSURE: 383 3.34269e+13 -2.73277e+08 2541.64 -4.69634e+13 7.70979e+07 -1615.32 3.72944e+13 3.94973e+07 14922 GPRESSURE: 383 3.34269e+13 -2.73277e+08 2523.24 -4.69634e+13 7.7098e+07 -1631.78 3.72944e+13 3.94973e+07 15023.7 ENERGY: 383 7263.3781 10341.7569 5485.9589 73.3505 -30796.8172 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.6855e-08 0.0625 -3436.43 -3345.84 -2530.61 PRESSURE: 384 3.34269e+13 -2.73277e+08 2541.63 -4.69634e+13 7.70979e+07 -1615.34 3.72944e+13 3.94973e+07 14922 GPRESSURE: 384 3.34269e+13 -2.73277e+08 2523.23 -4.69634e+13 7.7098e+07 -1631.8 3.72944e+13 3.94973e+07 15023.8 ENERGY: 384 7263.3800 10341.7550 5485.9587 73.3507 -30796.8173 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.11695e-08 0.0625 -3345.84 -3264.31 -2530.61 PRESSURE: 385 3.34269e+13 -2.73277e+08 2541.62 -4.69634e+13 7.70979e+07 -1615.35 3.72944e+13 3.94973e+07 14922.1 GPRESSURE: 385 3.34269e+13 -2.73277e+08 2523.22 -4.69634e+13 7.7098e+07 -1631.81 3.72944e+13 3.94973e+07 15023.8 ENERGY: 385 7263.3816 10341.7533 5485.9586 73.3509 -30796.8170 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.60526e-08 0.0625 -3264.31 -3190.94 -2530.61 PRESSURE: 386 3.34269e+13 -2.73277e+08 2541.62 -4.69634e+13 7.70979e+07 -1615.36 3.72944e+13 3.94973e+07 14922.2 GPRESSURE: 386 3.34269e+13 -2.73277e+08 2523.22 -4.69634e+13 7.7098e+07 -1631.82 3.72944e+13 3.94973e+07 15023.9 ENERGY: 386 7263.3831 10341.7517 5485.9584 73.3511 -30796.8171 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.74999e-09 0.0625 -3264.31 -3190.94 -3124.89 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 220.822 PRESSURE: 387 3.34269e+13 -2.73277e+08 2201.73 -4.69634e+13 7.70951e+07 -1087.92 3.72944e+13 3.94982e+07 14708.2 GPRESSURE: 387 3.34269e+13 -2.73277e+08 2186.72 -4.69634e+13 7.70951e+07 -1099.6 3.72944e+13 3.94982e+07 14806.9 ENERGY: 387 7185.7011 10284.1418 5482.3127 70.3611 -30800.0021 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 388 3.34269e+13 -2.73276e+08 1767.89 -4.69634e+13 7.70921e+07 -500.346 3.72944e+13 3.94984e+07 14702.6 GPRESSURE: 388 3.34269e+13 -2.73276e+08 1756.19 -4.69634e+13 7.70922e+07 -507.25 3.72944e+13 3.94984e+07 14799.7 ENERGY: 388 7126.7156 10233.2020 5478.8224 68.0716 -30803.2458 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 389 3.34269e+13 -2.73274e+08 447.552 -4.69634e+13 7.70848e+07 1168.29 3.72944e+13 3.94963e+07 15427.1 GPRESSURE: 389 3.34269e+13 -2.73274e+08 442.498 -4.69634e+13 7.70849e+07 1170.85 3.72944e+13 3.94963e+07 15525.1 ENERGY: 389 7062.6843 10151.4246 5472.3303 65.1547 -30809.9340 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 390 3.34269e+13 -2.73254e+08 -6823.86 -4.69634e+13 7.70529e+07 10107.4 3.72944e+13 3.94715e+07 23085.4 GPRESSURE: 390 3.34269e+13 -2.73254e+08 -6814.3 -4.69634e+13 7.70531e+07 10128.4 3.72944e+13 3.94715e+07 23202 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 7131.6746 10069.3624 5461.4428 63.9746 -30824.2931 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000610295 1230.56 -873510 667695 6.24893e+06 PRESSURE: 391 3.34269e+13 -2.73275e+08 1091.4 -4.69634e+13 7.70882e+07 361.806 3.72944e+13 3.94977e+07 14987.6 GPRESSURE: 391 3.34269e+13 -2.73275e+08 1083.56 -4.69634e+13 7.70883e+07 360.443 3.72944e+13 3.94977e+07 15084.6 ENERGY: 391 7080.8175 10182.2148 5474.9528 66.1322 -30807.1143 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000203432 54 -873510 -20175.6 667695 PRESSURE: 392 3.34269e+13 -2.73275e+08 1033.99 -4.69634e+13 7.70879e+07 433.956 3.72944e+13 3.94975e+07 15021.8 GPRESSURE: 392 3.34269e+13 -2.73275e+08 1026.43 -4.69634e+13 7.7088e+07 432.987 3.72944e+13 3.94976e+07 15118.8 ENERGY: 392 7078.4643 10178.9256 5474.6853 66.0203 -30807.3937 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.47195e-05 26.8125 -20175.6 45024.1 667695 PRESSURE: 393 3.34269e+13 -2.73275e+08 1058.83 -4.69634e+13 7.7088e+07 402.735 3.72944e+13 3.94976e+07 15006.9 GPRESSURE: 393 3.34269e+13 -2.73275e+08 1051.15 -4.69634e+13 7.70881e+07 401.597 3.72944e+13 3.94976e+07 15103.9 ENERGY: 393 7079.4604 10180.3329 5474.8001 66.0679 -30807.2737 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.47195e-06 0.0625 -20175.6 16923.5 45024.1 PRESSURE: 394 3.34269e+13 -2.73275e+08 1068.11 -4.69634e+13 7.7088e+07 391.067 3.72944e+13 3.94976e+07 15001.4 GPRESSURE: 394 3.34269e+13 -2.73275e+08 1060.38 -4.69634e+13 7.70881e+07 389.865 3.72944e+13 3.94976e+07 15098.4 ENERGY: 394 7079.8410 10180.8647 5474.8433 66.0860 -30807.2284 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.00913e-06 0.125 6384.68 16923.5 45024.1 PRESSURE: 395 3.34269e+13 -2.73275e+08 1059.76 -4.69634e+13 7.7088e+07 401.568 3.72944e+13 3.94976e+07 15006.3 GPRESSURE: 395 3.34269e+13 -2.73275e+08 1052.07 -4.69634e+13 7.70881e+07 400.424 3.72944e+13 3.94976e+07 15103.3 ENERGY: 395 7079.4983 10180.3860 5474.8044 66.0698 -30807.2688 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.36952e-06 0.125 6384.68 15868.8 16923.5 PRESSURE: 396 3.34269e+13 -2.73275e+08 1060.6 -4.69634e+13 7.7088e+07 400.513 3.72944e+13 3.94976e+07 15005.8 GPRESSURE: 396 3.34269e+13 -2.73275e+08 1052.91 -4.69634e+13 7.70881e+07 399.362 3.72944e+13 3.94976e+07 15102.8 ENERGY: 396 7079.5325 10180.4339 5474.8083 66.0714 -30807.2648 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.23257e-06 0.1875 6384.68 14919.7 15868.8 PRESSURE: 397 3.34269e+13 -2.73275e+08 1061.35 -4.69634e+13 7.7088e+07 399.57 3.72944e+13 3.94976e+07 15005.4 GPRESSURE: 397 3.34269e+13 -2.73275e+08 1053.65 -4.69634e+13 7.70881e+07 398.414 3.72944e+13 3.94976e+07 15102.4 ENERGY: 397 7079.5632 10180.4769 5474.8118 66.0728 -30807.2613 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10931e-06 0.1875 6384.68 14065.6 14919.7 PRESSURE: 398 3.34269e+13 -2.73275e+08 1062.03 -4.69634e+13 7.7088e+07 398.717 3.72944e+13 3.94976e+07 15005 GPRESSURE: 398 3.34269e+13 -2.73275e+08 1054.33 -4.69634e+13 7.70881e+07 397.557 3.72944e+13 3.94976e+07 15102 ENERGY: 398 7079.5909 10180.5157 5474.8150 66.0742 -30807.2581 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.10769e-07 0.0625 13297.1 14065.6 14919.7 PRESSURE: 399 3.34269e+13 -2.73275e+08 1061.42 -4.69634e+13 7.7088e+07 399.486 3.72944e+13 3.94976e+07 15005.3 GPRESSURE: 399 3.34269e+13 -2.73275e+08 1053.72 -4.69634e+13 7.70881e+07 398.33 3.72944e+13 3.94976e+07 15102.4 ENERGY: 399 7079.5660 10180.4808 5474.8121 66.0730 -30807.2611 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 61.6401 LOAD: AVG 4.8048 MAX 5.02926 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 1.65666 LDB: TIME 61.6414 LOAD: AVG 4.8048 MAX 4.89593 PROXIES: TOTAL 456 MAXPE 14 MAXPATCH 8 Refine 1.65666 BRACKET: 1.20915e-07 0.0625 13988.8 14065.6 14919.7 PRESSURE: 400 3.34269e+13 -2.73275e+08 1061.36 -4.69634e+13 7.7088e+07 399.562 3.72944e+13 3.94976e+07 15005.4 GPRESSURE: 400 3.34269e+13 -2.73275e+08 1053.66 -4.69634e+13 7.70881e+07 398.406 3.72944e+13 3.94976e+07 15102.4 Info: Benchmark time: 48 CPUs 0.058296 s/step 0.337361 days/ns 63568 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 7079.5635 10180.4773 5474.8118 66.0729 -30807.2612 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.11929e-07 0.0625 14057.9 14065.6 14919.7 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 368.413 PRESSURE: 401 3.34269e+13 -2.73278e+08 1618.95 -4.69634e+13 7.70939e+07 -1517.43 3.72944e+13 3.95069e+07 12059.2 GPRESSURE: 401 3.34269e+13 -2.73278e+08 1616.27 -4.69634e+13 7.7094e+07 -1508.69 3.72944e+13 3.95069e+07 12156.5 ENERGY: 401 7021.2894 10093.1827 5465.4796 56.1038 -30815.2587 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 402 3.34269e+13 -2.73271e+08 -722.294 -4.69634e+13 7.71005e+07 -3765.31 3.72944e+13 3.9529e+07 4868.42 GPRESSURE: 402 3.34269e+13 -2.73271e+08 -719.038 -4.69634e+13 7.71007e+07 -3746.68 3.72944e+13 3.9529e+07 4973.54 ENERGY: 402 7036.1771 10048.5999 5457.2265 49.8827 -30822.5271 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000312584 614.688 -3.68413e+06 802844 8.12154e+06 PRESSURE: 403 3.34269e+13 -2.73278e+08 1686.64 -4.69634e+13 7.70931e+07 -1239.31 3.72944e+13 3.95049e+07 12710.9 GPRESSURE: 403 3.34269e+13 -2.73278e+08 1683 -4.69634e+13 7.70932e+07 -1232.35 3.72944e+13 3.95049e+07 12807.6 ENERGY: 403 7026.0936 10105.7800 5467.0866 57.5861 -30813.8809 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000156292 234.5 -3.68413e+06 -34797.3 802844 PRESSURE: 404 3.34269e+13 -2.73278e+08 1683.19 -4.69634e+13 7.70932e+07 -1267.12 3.72944e+13 3.95051e+07 12650 GPRESSURE: 404 3.34269e+13 -2.73278e+08 1679.64 -4.69634e+13 7.70933e+07 -1259.99 3.72944e+13 3.95051e+07 12746.7 ENERGY: 404 7025.5058 10104.4586 5466.9244 57.4323 -30814.0195 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.80629e-05 10.5625 -34797.3 46302 802844 PRESSURE: 405 3.34269e+13 -2.73278e+08 1684.99 -4.69634e+13 7.70931e+07 -1253.23 3.72944e+13 3.9505e+07 12680.5 GPRESSURE: 405 3.34269e+13 -2.73278e+08 1681.4 -4.69634e+13 7.70932e+07 -1246.18 3.72944e+13 3.9505e+07 12777.3 ENERGY: 405 7025.7967 10105.1176 5467.0055 57.5090 -30813.9506 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.66598e-05 10.5625 5692.76 46302 802844 PRESSURE: 406 3.34269e+13 -2.73278e+08 1683.66 -4.69634e+13 7.70932e+07 -1263.59 3.72944e+13 3.9505e+07 12657.8 GPRESSURE: 406 3.34269e+13 -2.73278e+08 1680.11 -4.69634e+13 7.70933e+07 -1256.47 3.72944e+13 3.9505e+07 12754.5 ENERGY: 406 7025.5793 10104.6262 5466.9451 57.4518 -30814.0016 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.40315e-06 0.0625 5692.76 35941.9 46302 PRESSURE: 407 3.34269e+13 -2.73278e+08 1683.92 -4.69634e+13 7.70932e+07 -1261.64 3.72944e+13 3.9505e+07 12662.1 GPRESSURE: 407 3.34269e+13 -2.73278e+08 1680.36 -4.69634e+13 7.70933e+07 -1254.54 3.72944e+13 3.9505e+07 12758.8 ENERGY: 407 7025.6199 10104.7183 5466.9564 57.4625 -30813.9923 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.04557e-06 0.125 5692.76 30257.7 35941.9 PRESSURE: 408 3.34269e+13 -2.73278e+08 1684.03 -4.69634e+13 7.70932e+07 -1260.8 3.72944e+13 3.9505e+07 12663.9 GPRESSURE: 408 3.34269e+13 -2.73278e+08 1680.47 -4.69634e+13 7.70933e+07 -1253.7 3.72944e+13 3.9505e+07 12760.7 ENERGY: 408 7025.6375 10104.7582 5466.9613 57.4672 -30813.9881 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.8123e-07 0.125 27799.3 30257.7 35941.9 PRESSURE: 409 3.34269e+13 -2.73278e+08 1683.93 -4.69634e+13 7.70932e+07 -1261.56 3.72944e+13 3.9505e+07 12662.3 GPRESSURE: 409 3.34269e+13 -2.73278e+08 1680.38 -4.69634e+13 7.70933e+07 -1254.46 3.72944e+13 3.9505e+07 12759 ENERGY: 409 7025.6216 10104.7223 5466.9569 57.4630 -30813.9918 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.49262e-08 0.1875 27799.3 30011.8 30257.7 PRESSURE: 410 3.34269e+13 -2.73278e+08 1683.94 -4.69634e+13 7.70932e+07 -1261.48 3.72944e+13 3.9505e+07 12662.4 GPRESSURE: 410 3.34269e+13 -2.73278e+08 1680.38 -4.69634e+13 7.70933e+07 -1254.38 3.72944e+13 3.9505e+07 12759.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 7025.6232 10104.7259 5466.9573 57.4634 -30813.9918 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.6136e-08 0.0625 29790.6 30011.8 30257.7 PRESSURE: 411 3.34269e+13 -2.73278e+08 1683.93 -4.69634e+13 7.70932e+07 -1261.55 3.72944e+13 3.9505e+07 12662.3 GPRESSURE: 411 3.34269e+13 -2.73278e+08 1680.37 -4.69634e+13 7.70933e+07 -1254.45 3.72944e+13 3.9505e+07 12759 ENERGY: 411 7025.6218 10104.7227 5466.9569 57.4630 -30813.9917 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.25696e-09 0.0625 29989.7 30011.8 30257.7 PRESSURE: 412 3.34269e+13 -2.73278e+08 1683.93 -4.69634e+13 7.70932e+07 -1261.56 3.72944e+13 3.9505e+07 12662.3 GPRESSURE: 412 3.34269e+13 -2.73278e+08 1680.37 -4.69634e+13 7.70933e+07 -1254.46 3.72944e+13 3.9505e+07 12759 ENERGY: 412 7025.6217 10104.7224 5466.9569 57.4630 -30813.9917 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.56906e-09 0.0625 30009.6 30011.8 30257.7 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 173.388 PRESSURE: 413 3.34269e+13 -2.73278e+08 2010.57 -4.69634e+13 7.70941e+07 -1167.7 3.72944e+13 3.95023e+07 13506.2 GPRESSURE: 413 3.34269e+13 -2.73278e+08 2006.34 -4.69634e+13 7.70942e+07 -1159.51 3.72944e+13 3.95023e+07 13600.4 ENERGY: 413 7005.5896 10069.6615 5464.2657 58.9170 -30814.9579 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 414 3.34269e+13 -2.73278e+08 2278.29 -4.69634e+13 7.70957e+07 -1217.95 3.72944e+13 3.94998e+07 14228.8 GPRESSURE: 414 3.34269e+13 -2.73278e+08 2273.48 -4.69634e+13 7.70959e+07 -1208.95 3.72944e+13 3.94999e+07 14321.4 ENERGY: 414 6994.9321 10039.5742 5461.7075 60.4805 -30815.8885 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 415 3.34269e+13 -2.73278e+08 2614.65 -4.69634e+13 7.7101e+07 -1762.86 3.72944e+13 3.94946e+07 15697.1 GPRESSURE: 415 3.34269e+13 -2.73278e+08 2608.95 -4.69634e+13 7.71012e+07 -1753.3 3.72944e+13 3.94947e+07 15789.4 ENERGY: 415 7002.4557 9994.3616 5456.9936 63.9219 -30817.6172 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 416 3.34269e+13 -2.73273e+08 1470.74 -4.69634e+13 7.71274e+07 -6541.39 3.72944e+13 3.94736e+07 21629.4 GPRESSURE: 416 3.34269e+13 -2.73273e+08 1464.49 -4.69634e+13 7.71275e+07 -6536.39 3.72944e+13 3.94736e+07 21733.2 ENERGY: 416 7137.5367 9964.0832 5449.1600 71.9483 -30820.4327 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000649879 911.812 -639059 506080 4.16995e+06 PRESSURE: 417 3.34269e+13 -2.73278e+08 2506.98 -4.69634e+13 7.70984e+07 -1446.67 3.72944e+13 3.9497e+07 15028.7 GPRESSURE: 417 3.34269e+13 -2.73278e+08 2501.62 -4.69634e+13 7.70985e+07 -1437.16 3.72944e+13 3.9497e+07 15120.7 ENERGY: 417 6994.4418 10011.3780 5458.9572 62.3901 -30816.8970 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000216626 40.4375 -639059 -10327.7 506080 PRESSURE: 418 3.34269e+13 -2.73278e+08 2520.58 -4.69634e+13 7.70986e+07 -1472.16 3.72944e+13 3.94968e+07 15091.8 GPRESSURE: 418 3.34269e+13 -2.73278e+08 2515.19 -4.69634e+13 7.70987e+07 -1462.63 3.72944e+13 3.94968e+07 15183.8 ENERGY: 418 6994.9160 10009.5096 5458.7563 62.5399 -30816.9704 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000132687 40.4375 -639059 -10327.7 39243.6 PRESSURE: 419 3.34269e+13 -2.73278e+08 2508.6 -4.69634e+13 7.70984e+07 -1449.6 3.72944e+13 3.9497e+07 15036.1 GPRESSURE: 419 3.34269e+13 -2.73278e+08 2503.24 -4.69634e+13 7.70985e+07 -1440.09 3.72944e+13 3.9497e+07 15128.1 ENERGY: 419 6994.4939 10011.1560 5458.9335 62.4077 -30816.9053 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.32658e-06 0.3125 -10327.7 -4507.36 39243.6 PRESSURE: 420 3.34269e+13 -2.73278e+08 2509.88 -4.69634e+13 7.70984e+07 -1451.82 3.72944e+13 3.9497e+07 15041.7 GPRESSURE: 420 3.34269e+13 -2.73278e+08 2504.51 -4.69634e+13 7.70985e+07 -1442.31 3.72944e+13 3.9497e+07 15133.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 6994.5336 10010.9900 5458.9157 62.4209 -30816.9117 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.22786e-06 0.3125 -4507.36 -145.24 39243.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 150.231 PRESSURE: 421 3.34269e+13 -2.73278e+08 2195.2 -4.69634e+13 7.70957e+07 -1506 3.72944e+13 3.95e+07 14680.9 GPRESSURE: 421 3.34269e+13 -2.73278e+08 2191.39 -4.69634e+13 7.70958e+07 -1490.72 3.72944e+13 3.95e+07 14761 ENERGY: 421 7025.8578 9928.8847 5453.9509 68.5260 -30819.4348 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 422 3.34269e+13 -2.73278e+08 1941.4 -4.69634e+13 7.70943e+07 -1753.71 3.72944e+13 3.9502e+07 14478.6 GPRESSURE: 422 3.34269e+13 -2.73278e+08 1939.05 -4.69634e+13 7.70944e+07 -1733.89 3.72944e+13 3.9502e+07 14550.2 ENERGY: 422 7090.7541 9864.2207 5449.4891 76.0181 -30821.8454 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 423 3.34269e+13 -2.73277e+08 1542.3 -4.69634e+13 7.70939e+07 -2543.37 3.72944e+13 3.9505e+07 14185 GPRESSURE: 423 3.34269e+13 -2.73277e+08 1543.16 -4.69634e+13 7.7094e+07 -2517.04 3.72944e+13 3.9505e+07 14248.7 ENERGY: 423 7324.9679 9786.4587 5442.2251 96.1463 -30826.4715 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000593356 103.688 -805746 -259908 623600 PRESSURE: 424 3.34269e+13 -2.73278e+08 1816.01 -4.69634e+13 7.70939e+07 -1945.67 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 424 3.34269e+13 -2.73278e+08 1814.52 -4.69634e+13 7.7094e+07 -1923.7 3.72944e+13 3.9503e+07 14458.3 ENERGY: 424 7142.9893 9835.1667 5447.1906 80.9863 -30823.1798 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000395571 91.75 -259908 11428.4 623600 PRESSURE: 425 3.34269e+13 -2.73278e+08 1828.06 -4.69634e+13 7.7094e+07 -1925.17 3.72944e+13 3.95029e+07 14398.6 GPRESSURE: 425 3.34269e+13 -2.73278e+08 1826.48 -4.69634e+13 7.70941e+07 -1903.4 3.72944e+13 3.95029e+07 14467 ENERGY: 425 7137.2589 9837.8219 5447.4124 80.4645 -30823.0470 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000294354 91.75 -14775.2 11428.4 623600 PRESSURE: 426 3.34269e+13 -2.73278e+08 1820.05 -4.69634e+13 7.7094e+07 -1938.74 3.72944e+13 3.95029e+07 14393 GPRESSURE: 426 3.34269e+13 -2.73278e+08 1818.53 -4.69634e+13 7.7094e+07 -1916.83 3.72944e+13 3.9503e+07 14461.2 ENERGY: 426 7141.0489 9836.0537 5447.2650 80.8101 -30823.1354 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000286891 91.75 2635.07 11428.4 623600 PRESSURE: 427 3.34269e+13 -2.73278e+08 1816.84 -4.69634e+13 7.70939e+07 -1944.26 3.72944e+13 3.9503e+07 14390.8 GPRESSURE: 427 3.34269e+13 -2.73278e+08 1815.34 -4.69634e+13 7.7094e+07 -1922.3 3.72944e+13 3.9503e+07 14458.9 ENERGY: 427 7142.5916 9835.3475 5447.2058 80.9502 -30823.1708 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000283881 91.75 9632.27 11428.4 623600 PRESSURE: 428 3.34269e+13 -2.73278e+08 1816.1 -4.69634e+13 7.70939e+07 -1945.53 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 428 3.34269e+13 -2.73278e+08 1814.6 -4.69634e+13 7.7094e+07 -1923.55 3.72944e+13 3.9503e+07 14458.3 ENERGY: 428 7142.9495 9835.1847 5447.1921 80.9827 -30823.1787 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000283185 91.75 11248.8 11428.4 623600 PRESSURE: 429 3.34269e+13 -2.73278e+08 1816.03 -4.69634e+13 7.70939e+07 -1945.66 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 429 3.34269e+13 -2.73278e+08 1814.53 -4.69634e+13 7.7094e+07 -1923.68 3.72944e+13 3.9503e+07 14458.3 ENERGY: 429 7142.9854 9835.1685 5447.1908 80.9859 -30823.1800 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.73548e-08 0.125 11248.8 11410.5 11428.4 PRESSURE: 430 3.34269e+13 -2.73278e+08 1816.03 -4.69634e+13 7.70939e+07 -1945.64 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 430 3.34269e+13 -2.73278e+08 1814.54 -4.69634e+13 7.7094e+07 -1923.67 3.72944e+13 3.9503e+07 14458.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 7142.9818 9835.1701 5447.1909 80.9856 -30823.1796 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.96193e-08 0.1875 11248.8 11394.3 11410.5 PRESSURE: 431 3.34269e+13 -2.73278e+08 1816.04 -4.69634e+13 7.70939e+07 -1945.63 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 431 3.34269e+13 -2.73278e+08 1814.54 -4.69634e+13 7.7094e+07 -1923.66 3.72944e+13 3.9503e+07 14458.3 ENERGY: 431 7142.9786 9835.1715 5447.1910 80.9853 -30823.1796 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.26574e-08 0.1875 11248.8 11379.7 11394.3 PRESSURE: 432 3.34269e+13 -2.73278e+08 1816.05 -4.69634e+13 7.70939e+07 -1945.62 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 432 3.34269e+13 -2.73278e+08 1814.55 -4.69634e+13 7.7094e+07 -1923.65 3.72944e+13 3.9503e+07 14458.3 ENERGY: 432 7142.9757 9835.1729 5447.1911 80.9850 -30823.1795 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.19049e-08 0.0625 11366.7 11379.7 11394.3 PRESSURE: 433 3.34269e+13 -2.73278e+08 1816.04 -4.69634e+13 7.70939e+07 -1945.63 3.72944e+13 3.9503e+07 14390.2 GPRESSURE: 433 3.34269e+13 -2.73278e+08 1814.55 -4.69634e+13 7.7094e+07 -1923.66 3.72944e+13 3.9503e+07 14458.3 ENERGY: 433 7142.9783 9835.1717 5447.1910 80.9853 -30823.1797 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.82966e-09 0.0625 11378.4 11379.7 11394.3 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 141.216 PRESSURE: 434 3.34269e+13 -2.73278e+08 1907.81 -4.69634e+13 7.70927e+07 -1301.68 3.72944e+13 3.95013e+07 14628.7 GPRESSURE: 434 3.34269e+13 -2.73278e+08 1907.13 -4.69634e+13 7.70928e+07 -1282.1 3.72944e+13 3.95013e+07 14687.7 ENERGY: 434 7024.9614 9759.8091 5442.3303 76.2155 -30825.6680 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 435 3.34269e+13 -2.73278e+08 1894.23 -4.69634e+13 7.7091e+07 -500.594 3.72944e+13 3.94995e+07 14902.2 GPRESSURE: 435 3.34269e+13 -2.73278e+08 1894.57 -4.69634e+13 7.70911e+07 -483.328 3.72944e+13 3.94995e+07 14954.7 ENERGY: 435 6941.9265 9697.8186 5437.8547 71.8428 -30828.0374 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 436 3.34269e+13 -2.73276e+08 1490.22 -4.69634e+13 7.70851e+07 1951.87 3.72944e+13 3.94952e+07 15742 GPRESSURE: 436 3.34269e+13 -2.73276e+08 1493.19 -4.69634e+13 7.70851e+07 1964.55 3.72944e+13 3.94952e+07 15789 ENERGY: 436 6874.9543 9615.4825 5430.0655 64.2509 -30832.3176 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000557172 115.062 -888313 -324891 1.00022e+06 PRESSURE: 437 3.34269e+13 -2.73277e+08 1843.63 -4.69634e+13 7.70899e+07 -2.73051 3.72944e+13 3.94985e+07 15069.3 GPRESSURE: 437 3.34269e+13 -2.73277e+08 1844.57 -4.69634e+13 7.70899e+07 13.3649 3.72944e+13 3.94985e+07 15119.4 ENERGY: 437 6912.5061 9671.3726 5435.7131 69.7552 -30829.1961 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000371448 131.375 -324891 -15251.5 1.00022e+06 PRESSURE: 438 3.34269e+13 -2.73277e+08 1822.86 -4.69634e+13 7.70895e+07 155.918 3.72944e+13 3.94982e+07 15122.6 GPRESSURE: 438 3.34269e+13 -2.73277e+08 1823.98 -4.69634e+13 7.70896e+07 171.674 3.72944e+13 3.94982e+07 15172.2 ENERGY: 438 6905.5753 9664.3677 5435.1096 69.1672 -30829.5255 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000122712 16.3125 -324891 -15251.5 78019.1 PRESSURE: 439 3.34269e+13 -2.73277e+08 1840.61 -4.69634e+13 7.70898e+07 21.4291 3.72944e+13 3.94985e+07 15077.4 GPRESSURE: 439 3.34269e+13 -2.73277e+08 1841.58 -4.69634e+13 7.70899e+07 37.4719 3.72944e+13 3.94985e+07 15127.5 ENERGY: 439 6911.3838 9670.2660 5435.6189 69.6634 -30829.2475 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.76373e-05 0.9375 -15251.5 -887.813 78019.1 PRESSURE: 440 3.34269e+13 -2.73277e+08 1838.93 -4.69634e+13 7.70898e+07 34.6624 3.72944e+13 3.94985e+07 15081.9 GPRESSURE: 440 3.34269e+13 -2.73277e+08 1839.92 -4.69634e+13 7.70899e+07 50.6765 3.72944e+13 3.94985e+07 15131.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 6910.7797 9669.6662 5435.5677 69.6135 -30829.2752 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.33513e-05 0.9375 -887.813 6953.63 78019.1 PRESSURE: 441 3.34269e+13 -2.73277e+08 1839.77 -4.69634e+13 7.70898e+07 28.0393 3.72944e+13 3.94985e+07 15079.6 GPRESSURE: 441 3.34269e+13 -2.73277e+08 1840.75 -4.69634e+13 7.70899e+07 44.0678 3.72944e+13 3.94985e+07 15129.6 ENERGY: 441 6911.0811 9669.9659 5435.5933 69.6385 -30829.2616 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.33513e-06 0 -887.813 3031.53 6953.63 PRESSURE: 442 3.34269e+13 -2.73277e+08 1840.19 -4.69634e+13 7.70898e+07 24.7352 3.72944e+13 3.94985e+07 15078.5 GPRESSURE: 442 3.34269e+13 -2.73277e+08 1841.16 -4.69634e+13 7.70899e+07 40.7708 3.72944e+13 3.94985e+07 15128.5 ENERGY: 442 6911.2323 9670.1159 5435.6061 69.6510 -30829.2545 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.16757e-06 0 -887.813 1071.51 3031.53 PRESSURE: 443 3.34269e+13 -2.73277e+08 1840.4 -4.69634e+13 7.70898e+07 23.0849 3.72944e+13 3.94985e+07 15078 GPRESSURE: 443 3.34269e+13 -2.73277e+08 1841.37 -4.69634e+13 7.70899e+07 39.1241 3.72944e+13 3.94985e+07 15128 ENERGY: 443 6911.3080 9670.1909 5435.6125 69.6572 -30829.2510 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.75675e-07 0.0625 91.7562 1071.51 3031.53 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 156.048 PRESSURE: 444 3.34269e+13 -2.73279e+08 2405.27 -4.69634e+13 7.70936e+07 -799.422 3.72944e+13 3.95003e+07 14336.1 GPRESSURE: 444 3.34269e+13 -2.73279e+08 2407.25 -4.69634e+13 7.70936e+07 -786.841 3.72944e+13 3.95003e+07 14380.1 ENERGY: 444 6875.2987 9615.0613 5429.9040 64.0772 -30831.7028 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 445 3.34269e+13 -2.73279e+08 2490.18 -4.69634e+13 7.7096e+07 -1189.79 3.72944e+13 3.95011e+07 13896.2 GPRESSURE: 445 3.34269e+13 -2.73279e+08 2493.19 -4.69634e+13 7.70961e+07 -1180.71 3.72944e+13 3.95011e+07 13936.5 ENERGY: 445 6858.5749 9571.2228 5424.5537 59.3070 -30834.1385 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 446 3.34269e+13 -2.73278e+08 1951.5 -4.69634e+13 7.70988e+07 -1285.9 3.72944e+13 3.95017e+07 13393.7 GPRESSURE: 446 3.34269e+13 -2.73278e+08 1956.74 -4.69634e+13 7.70989e+07 -1284.11 3.72944e+13 3.95017e+07 13433.7 ENERGY: 446 6882.4740 9518.0979 5415.1006 52.1010 -30839.5144 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000499671 179 -573298 80470.6 903224 PRESSURE: 447 3.34269e+13 -2.73279e+08 2496.95 -4.69634e+13 7.70958e+07 -1154.2 3.72944e+13 3.9501e+07 13943.7 GPRESSURE: 447 3.34269e+13 -2.73279e+08 2499.83 -4.69634e+13 7.70958e+07 -1144.65 3.72944e+13 3.9501e+07 13984.3 ENERGY: 447 6859.6807 9576.3036 5425.2312 59.8851 -30833.8174 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000166557 38.8125 -573298 6655.67 80470.6 PRESSURE: 448 3.34269e+13 -2.73279e+08 2498.9 -4.69634e+13 7.70956e+07 -1128.31 3.72944e+13 3.9501e+07 13976.6 GPRESSURE: 448 3.34269e+13 -2.73279e+08 2501.69 -4.69634e+13 7.70956e+07 -1118.46 3.72944e+13 3.9501e+07 14017.5 ENERGY: 448 6860.5956 9579.7916 5425.6855 60.2771 -30833.6034 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.62462e-05 0.9375 -44098.7 6655.67 80470.6 PRESSURE: 449 3.34269e+13 -2.73279e+08 2497.44 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.2 GPRESSURE: 449 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.34 3.72944e+13 3.9501e+07 13989.9 ENERGY: 449 6859.8258 9576.8895 5425.3081 59.9512 -30833.7806 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.4479e-05 0.375 -44098.7 -1864.82 6655.67 PRESSURE: 450 3.34269e+13 -2.73279e+08 2497.39 -4.69634e+13 7.70957e+07 -1150.36 3.72944e+13 3.9501e+07 13948.6 GPRESSURE: 450 3.34269e+13 -2.73279e+08 2500.25 -4.69634e+13 7.70958e+07 -1140.77 3.72944e+13 3.9501e+07 13989.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 6859.8111 9576.8308 5425.3004 59.9446 -30833.7845 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.22671e-05 0.375 -44098.7 -1864.82 -1011 PRESSURE: 451 3.34269e+13 -2.73279e+08 2497.43 -4.69634e+13 7.70957e+07 -1149.98 3.72944e+13 3.9501e+07 13949.1 GPRESSURE: 451 3.34269e+13 -2.73279e+08 2500.29 -4.69634e+13 7.70958e+07 -1140.38 3.72944e+13 3.9501e+07 13989.8 ENERGY: 451 6859.8244 9576.8836 5425.3073 59.9505 -30833.7813 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.20459e-05 0.375 -44098.7 -1864.82 -1779.42 PRESSURE: 452 3.34269e+13 -2.73279e+08 2497.44 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.1 GPRESSURE: 452 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.35 3.72944e+13 3.9501e+07 13989.8 ENERGY: 452 6859.8257 9576.8889 5425.3080 59.9511 -30833.7809 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.20238e-05 0.375 -44098.7 -1864.82 -1856.28 PRESSURE: 453 3.34269e+13 -2.73279e+08 2497.43 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.2 GPRESSURE: 453 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.34 3.72944e+13 3.9501e+07 13989.9 ENERGY: 453 6859.8258 9576.8895 5425.3081 59.9512 -30833.7806 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.20216e-05 0.375 -44098.7 -1864.82 -1863.97 PRESSURE: 454 3.34269e+13 -2.73279e+08 2497.44 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.2 GPRESSURE: 454 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.34 3.72944e+13 3.9501e+07 13989.9 ENERGY: 454 6859.8258 9576.8895 5425.3081 59.9512 -30833.7805 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.20213e-05 0.375 -44098.7 -1864.82 -1864.74 PRESSURE: 455 3.34269e+13 -2.73279e+08 2497.44 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.2 GPRESSURE: 455 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.34 3.72944e+13 3.9501e+07 13989.9 ENERGY: 455 6859.8258 9576.8895 5425.3081 59.9512 -30833.7807 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.20213e-05 0.375 -44098.7 -1864.82 -1864.82 PRESSURE: 456 3.34269e+13 -2.73279e+08 2497.44 -4.69634e+13 7.70957e+07 -1149.94 3.72944e+13 3.9501e+07 13949.2 GPRESSURE: 456 3.34269e+13 -2.73279e+08 2500.3 -4.69634e+13 7.70958e+07 -1140.34 3.72944e+13 3.9501e+07 13989.9 ENERGY: 456 6859.8258 9576.8895 5425.3081 59.9512 -30833.7805 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.45766e-12 0.0625 -1864.82 -1864.82 -1864.82 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 128.076 PRESSURE: 457 3.34269e+13 -2.73279e+08 2214.59 -4.69634e+13 7.70962e+07 -1888.15 3.72944e+13 3.95016e+07 13932 GPRESSURE: 457 3.34269e+13 -2.73279e+08 2218.2 -4.69634e+13 7.70962e+07 -1877.71 3.72944e+13 3.95016e+07 13967.8 ENERGY: 457 6875.4736 9530.6925 5421.1377 67.2056 -30835.6514 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 458 3.34269e+13 -2.73279e+08 1988.09 -4.69634e+13 7.70963e+07 -2394.18 3.72944e+13 3.95019e+07 13969.2 GPRESSURE: 458 3.34269e+13 -2.73279e+08 1992.31 -4.69634e+13 7.70963e+07 -2383.28 3.72944e+13 3.95019e+07 14002.2 ENERGY: 458 6917.0056 9496.0605 5417.2708 75.5117 -30837.4409 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 459 3.34269e+13 -2.73278e+08 1590.88 -4.69634e+13 7.7096e+07 -3044.8 3.72944e+13 3.95019e+07 14058 GPRESSURE: 459 3.34269e+13 -2.73278e+08 1596.07 -4.69634e+13 7.7096e+07 -3033.93 3.72944e+13 3.95019e+07 14092.4 ENERGY: 459 7081.0285 9461.5425 5410.5597 94.4545 -30840.9036 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000524095 102.562 -800460 -382227 375168 PRESSURE: 460 3.34269e+13 -2.73279e+08 1789.77 -4.69634e+13 7.70962e+07 -2758.4 3.72944e+13 3.9502e+07 14018.8 GPRESSURE: 460 3.34269e+13 -2.73279e+08 1794.5 -4.69634e+13 7.70962e+07 -2747.38 3.72944e+13 3.9502e+07 14051.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 6985.2191 9473.0077 5413.7371 84.6608 -30839.1799 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000349397 33 -382227 2213.73 375168 PRESSURE: 461 3.34269e+13 -2.73279e+08 1809.12 -4.69634e+13 7.70962e+07 -2726.39 3.72944e+13 3.9502e+07 14014 GPRESSURE: 461 3.34269e+13 -2.73279e+08 1813.8 -4.69634e+13 7.70962e+07 -2715.37 3.72944e+13 3.9502e+07 14046.6 ENERGY: 461 6977.1735 9474.7919 5414.0748 83.7138 -30839.0072 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000192242 33 -35367.1 2213.73 375168 PRESSURE: 462 3.34269e+13 -2.73279e+08 1791.7 -4.69634e+13 7.70962e+07 -2755.25 3.72944e+13 3.9502e+07 14018.3 GPRESSURE: 462 3.34269e+13 -2.73279e+08 1796.43 -4.69634e+13 7.70962e+07 -2744.23 3.72944e+13 3.9502e+07 14050.9 ENERGY: 462 6984.4021 9473.1809 5413.7707 84.5658 -30839.1629 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.74617e-05 0.3125 -35367.1 -1538.51 2213.73 PRESSURE: 463 3.34269e+13 -2.73279e+08 1790.73 -4.69634e+13 7.70962e+07 -2756.82 3.72944e+13 3.9502e+07 14018.6 GPRESSURE: 463 3.34269e+13 -2.73279e+08 1795.46 -4.69634e+13 7.70962e+07 -2745.8 3.72944e+13 3.9502e+07 14051.2 ENERGY: 463 6984.8103 9473.0941 5413.7539 84.6133 -30839.1714 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.74617e-06 0.0625 -1538.51 337.738 2213.73 PRESSURE: 464 3.34269e+13 -2.73279e+08 1790.83 -4.69634e+13 7.70962e+07 -2756.66 3.72944e+13 3.9502e+07 14018.5 GPRESSURE: 464 3.34269e+13 -2.73279e+08 1795.56 -4.69634e+13 7.70962e+07 -2745.64 3.72944e+13 3.9502e+07 14051.1 ENERGY: 464 6984.7694 9473.1028 5413.7556 84.6085 -30839.1708 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.73083e-07 0.0625 -1538.51 150.123 337.738 PRESSURE: 465 3.34269e+13 -2.73279e+08 1790.92 -4.69634e+13 7.70962e+07 -2756.51 3.72944e+13 3.9502e+07 14018.5 GPRESSURE: 465 3.34269e+13 -2.73279e+08 1795.65 -4.69634e+13 7.70962e+07 -2745.49 3.72944e+13 3.9502e+07 14051.1 ENERGY: 465 6984.7327 9473.1106 5413.7571 84.6042 -30839.1696 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.85775e-07 0.0625 -1538.51 -18.7267 150.123 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 123.628 PRESSURE: 466 3.34269e+13 -2.73279e+08 1910.56 -4.69634e+13 7.70956e+07 -2455.84 3.72944e+13 3.94994e+07 14797 GPRESSURE: 466 3.34269e+13 -2.73279e+08 1914.6 -4.69634e+13 7.70956e+07 -2447.96 3.72944e+13 3.94994e+07 14828.6 ENERGY: 466 6906.1917 9428.4756 5409.3364 82.1675 -30842.0169 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 467 3.34269e+13 -2.73279e+08 1787.85 -4.69634e+13 7.70944e+07 -1977.66 3.72944e+13 3.94972e+07 15470.8 GPRESSURE: 467 3.34269e+13 -2.73279e+08 1791.39 -4.69634e+13 7.70944e+07 -1972.91 3.72944e+13 3.94972e+07 15503.6 ENERGY: 467 6845.7691 9392.4859 5405.3977 80.2955 -30844.8183 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 468 3.34269e+13 -2.73274e+08 178.33 -4.69634e+13 7.70868e+07 510.393 3.72944e+13 3.94913e+07 17127.6 GPRESSURE: 468 3.34269e+13 -2.73274e+08 181.575 -4.69634e+13 7.70869e+07 508.915 3.72944e+13 3.94913e+07 17169.1 ENERGY: 468 6776.3702 9347.4742 5398.9776 78.0426 -30850.1158 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000494462 178.188 -764227 -232164 1.57875e+06 PRESSURE: 469 3.34269e+13 -2.73279e+08 1689.92 -4.69634e+13 7.70938e+07 -1773.11 3.72944e+13 3.94965e+07 15672.5 GPRESSURE: 469 3.34269e+13 -2.73279e+08 1693.36 -4.69634e+13 7.70938e+07 -1769.29 3.72944e+13 3.94965e+07 15706 ENERGY: 469 6831.0431 9383.4010 5404.3091 79.8352 -30845.6464 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000329641 185.062 -232164 -45278.1 1.57875e+06 PRESSURE: 470 3.34269e+13 -2.73278e+08 1618.68 -4.69634e+13 7.70934e+07 -1639.9 3.72944e+13 3.94961e+07 15789.5 GPRESSURE: 470 3.34269e+13 -2.73278e+08 1622.07 -4.69634e+13 7.70935e+07 -1636.61 3.72944e+13 3.9496e+07 15823.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 6823.4006 9378.6207 5403.7128 79.5948 -30846.1099 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.75329e-05 6.875 -232164 -45278.1 68817.4 PRESSURE: 471 3.34269e+13 -2.73279e+08 1662.8 -4.69634e+13 7.70937e+07 -1721.33 3.72944e+13 3.94963e+07 15719.1 GPRESSURE: 471 3.34269e+13 -2.73279e+08 1666.22 -4.69634e+13 7.70937e+07 -1717.72 3.72944e+13 3.94963e+07 15752.8 ENERGY: 471 6827.9179 9381.4521 5404.0682 79.7371 -30845.8328 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.8012e-05 0.625 -45278.1 -308.686 68817.4 PRESSURE: 472 3.34269e+13 -2.73279e+08 1658.6 -4.69634e+13 7.70937e+07 -1713.42 3.72944e+13 3.94963e+07 15726.1 GPRESSURE: 472 3.34269e+13 -2.73279e+08 1662.01 -4.69634e+13 7.70937e+07 -1709.84 3.72944e+13 3.94963e+07 15759.8 ENERGY: 472 6827.4582 9381.1648 5404.0324 79.7226 -30845.8602 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.67747e-05 0.625 -308.686 6492.51 68817.4 PRESSURE: 473 3.34269e+13 -2.73279e+08 1660.7 -4.69634e+13 7.70937e+07 -1717.37 3.72944e+13 3.94963e+07 15722.6 GPRESSURE: 473 3.34269e+13 -2.73279e+08 1664.12 -4.69634e+13 7.70937e+07 -1713.78 3.72944e+13 3.94963e+07 15756.3 ENERGY: 473 6827.6878 9381.3083 5404.0503 79.7298 -30845.8466 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.5936e-05 0.625 3089.08 6492.51 68817.4 PRESSURE: 474 3.34269e+13 -2.73279e+08 1658.81 -4.69634e+13 7.70937e+07 -1713.81 3.72944e+13 3.94963e+07 15725.7 GPRESSURE: 474 3.34269e+13 -2.73279e+08 1662.22 -4.69634e+13 7.70937e+07 -1710.23 3.72944e+13 3.94963e+07 15759.5 ENERGY: 474 6827.4811 9381.1791 5404.0342 79.7233 -30845.8589 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.51811e-05 0.625 6151.91 6492.51 68817.4 PRESSURE: 475 3.34269e+13 -2.73279e+08 1658.62 -4.69634e+13 7.70937e+07 -1713.46 3.72944e+13 3.94963e+07 15726.1 GPRESSURE: 475 3.34269e+13 -2.73279e+08 1662.03 -4.69634e+13 7.70937e+07 -1709.88 3.72944e+13 3.94963e+07 15759.8 ENERGY: 475 6827.4605 9381.1662 5404.0326 79.7227 -30845.8602 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.38737e-08 0.0625 6151.91 6458.44 6492.51 PRESSURE: 476 3.34269e+13 -2.73279e+08 1658.64 -4.69634e+13 7.70937e+07 -1713.49 3.72944e+13 3.94963e+07 15726 GPRESSURE: 476 3.34269e+13 -2.73279e+08 1662.05 -4.69634e+13 7.70937e+07 -1709.91 3.72944e+13 3.94963e+07 15759.8 ENERGY: 476 6827.4626 9381.1675 5404.0327 79.7227 -30845.8601 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.54863e-08 0.0625 6151.91 6427.79 6458.44 PRESSURE: 477 3.34269e+13 -2.73279e+08 1658.65 -4.69634e+13 7.70937e+07 -1713.52 3.72944e+13 3.94963e+07 15726 GPRESSURE: 477 3.34269e+13 -2.73279e+08 1662.07 -4.69634e+13 7.70937e+07 -1709.95 3.72944e+13 3.94963e+07 15759.7 ENERGY: 477 6827.4644 9381.1686 5404.0329 79.7228 -30845.8601 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.43424e-08 0.0625 6400.2 6427.79 6458.44 PRESSURE: 478 3.34269e+13 -2.73279e+08 1658.64 -4.69634e+13 7.70937e+07 -1713.49 3.72944e+13 3.94963e+07 15726 GPRESSURE: 478 3.34269e+13 -2.73279e+08 1662.05 -4.69634e+13 7.70937e+07 -1709.92 3.72944e+13 3.94963e+07 15759.8 ENERGY: 478 6827.4627 9381.1676 5404.0328 79.7227 -30845.8602 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.22801e-09 0.0625 6425.03 6427.79 6458.44 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 136.511 PRESSURE: 479 3.34269e+13 -2.73278e+08 1584.2 -4.69634e+13 7.7093e+07 -1105.35 3.72944e+13 3.94975e+07 15221.3 GPRESSURE: 479 3.34269e+13 -2.73278e+08 1586.76 -4.69634e+13 7.7093e+07 -1106.21 3.72944e+13 3.94975e+07 15256.2 ENERGY: 479 6742.0763 9331.3338 5398.6743 68.8422 -30850.3205 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 480 3.34269e+13 -2.73278e+08 1484.21 -4.69634e+13 7.70922e+07 -393.702 3.72944e+13 3.94987e+07 14686.9 GPRESSURE: 480 3.34269e+13 -2.73278e+08 1486.48 -4.69634e+13 7.70922e+07 -399.091 3.72944e+13 3.94987e+07 14725.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 6679.8652 9292.4972 5393.6482 59.6549 -30854.6632 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 481 3.34269e+13 -2.73279e+08 1281.28 -4.69634e+13 7.70883e+07 1900.07 3.72944e+13 3.95014e+07 13556.1 GPRESSURE: 481 3.34269e+13 -2.73279e+08 1284.84 -4.69634e+13 7.70884e+07 1885.2 3.72944e+13 3.95014e+07 13609.8 ENERGY: 481 6620.5989 9248.7563 5384.8786 46.6062 -30862.9672 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000447637 166.938 -862703 -261608 1.57867e+06 PRESSURE: 482 3.34269e+13 -2.73278e+08 1449.25 -4.69634e+13 7.70918e+07 -127.982 3.72944e+13 3.94992e+07 14510.1 GPRESSURE: 482 3.34269e+13 -2.73278e+08 1451.56 -4.69634e+13 7.70918e+07 -134.838 3.72944e+13 3.94992e+07 14550.4 ENERGY: 482 6664.7346 9282.4821 5392.1279 57.0999 -30856.0222 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000298424 174.125 -261608 -38754.7 1.57867e+06 PRESSURE: 483 3.34269e+13 -2.73278e+08 1430.57 -4.69634e+13 7.70916e+07 22.7898 3.72944e+13 3.94994e+07 14415.8 GPRESSURE: 483 3.34269e+13 -2.73278e+08 1432.92 -4.69634e+13 7.70916e+07 15.1532 3.72944e+13 3.94994e+07 14457 ENERGY: 483 6657.6426 9277.6615 5391.3429 55.8251 -30856.7331 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.26334e-05 7.1875 -261608 -38754.7 86757.6 PRESSURE: 484 3.34269e+13 -2.73278e+08 1443.35 -4.69634e+13 7.70917e+07 -81.0629 3.72944e+13 3.94992e+07 14480.3 GPRESSURE: 484 3.34269e+13 -2.73278e+08 1445.67 -4.69634e+13 7.70918e+07 -88.1662 3.72944e+13 3.94992e+07 14520.9 ENERGY: 484 6662.4219 9280.9204 5391.8779 56.6906 -30856.2475 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.50879e-05 0.8125 -38754.7 372.695 86757.6 PRESSURE: 485 3.34269e+13 -2.73278e+08 1443.94 -4.69634e+13 7.70917e+07 -85.7981 3.72944e+13 3.94992e+07 14483.3 GPRESSURE: 485 3.34269e+13 -2.73278e+08 1446.26 -4.69634e+13 7.70918e+07 -92.8767 3.72944e+13 3.94992e+07 14523.8 ENERGY: 485 6662.6504 9281.0751 5391.9029 56.7313 -30856.2249 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.7936e-05 0.8125 -3566.36 372.695 86757.6 PRESSURE: 486 3.34269e+13 -2.73278e+08 1443.41 -4.69634e+13 7.70917e+07 -81.5408 3.72944e+13 3.94992e+07 14480.6 GPRESSURE: 486 3.34269e+13 -2.73278e+08 1445.73 -4.69634e+13 7.70918e+07 -88.6416 3.72944e+13 3.94992e+07 14521.2 ENERGY: 486 6662.4448 9280.9359 5391.8804 56.6947 -30856.2453 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.94654e-07 0.0625 -3566.36 -21.4747 372.695 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 97.3403 PRESSURE: 487 3.34269e+13 -2.73278e+08 1321.28 -4.69634e+13 7.70931e+07 -798.046 3.72944e+13 3.95014e+07 13723.8 GPRESSURE: 487 3.34269e+13 -2.73278e+08 1323.04 -4.69634e+13 7.70931e+07 -805.646 3.72944e+13 3.95014e+07 13766 ENERGY: 487 6682.5426 9252.3574 5388.1226 56.4253 -30857.9914 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 488 3.34269e+13 -2.73278e+08 1089.87 -4.69634e+13 7.70941e+07 -1382.18 3.72944e+13 3.95033e+07 13030.6 GPRESSURE: 488 3.34269e+13 -2.73278e+08 1091.62 -4.69634e+13 7.70941e+07 -1390.55 3.72944e+13 3.95032e+07 13076.1 ENERGY: 488 6721.1960 9232.0159 5384.6441 56.3541 -30859.7982 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 489 3.34269e+13 -2.73277e+08 341.275 -4.69634e+13 7.70954e+07 -2254.32 3.72944e+13 3.95069e+07 11632.7 GPRESSURE: 489 3.34269e+13 -2.73277e+08 344.917 -4.69634e+13 7.70954e+07 -2265.04 3.72944e+13 3.95069e+07 11689.8 ENERGY: 489 6857.5379 9216.2511 5378.5491 56.8082 -30863.6482 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000506495 59.4375 -542807 -171009 478514 PRESSURE: 490 3.34269e+13 -2.73278e+08 932.626 -4.69634e+13 7.70945e+07 -1641.34 3.72944e+13 3.95042e+07 12679.5 GPRESSURE: 490 3.34269e+13 -2.73278e+08 934.602 -4.69634e+13 7.70945e+07 -1650.22 3.72944e+13 3.95042e+07 12727.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 6748.6251 9224.7703 5382.9636 56.3948 -30860.7557 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000337663 61.5625 -171009 5480.67 478514 PRESSURE: 491 3.34269e+13 -2.73278e+08 949.467 -4.69634e+13 7.70944e+07 -1616.57 3.72944e+13 3.95041e+07 12714.7 GPRESSURE: 491 3.34269e+13 -2.73278e+08 951.413 -4.69634e+13 7.70945e+07 -1625.4 3.72944e+13 3.95041e+07 12762.3 ENERGY: 491 6745.6472 9225.3957 5383.1282 56.3883 -30860.6589 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.69518e-05 7.1875 -171009 -11807.8 5480.67 PRESSURE: 492 3.34269e+13 -2.73278e+08 941.084 -4.69634e+13 7.70945e+07 -1628.99 3.72944e+13 3.95042e+07 12697.1 GPRESSURE: 492 3.34269e+13 -2.73278e+08 943.045 -4.69634e+13 7.70945e+07 -1637.84 3.72944e+13 3.95041e+07 12744.8 ENERGY: 492 6747.1296 9225.0803 5383.0458 56.3915 -30860.7070 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.69518e-06 0.0625 -11807.8 -3153.76 5480.67 PRESSURE: 493 3.34269e+13 -2.73278e+08 940.238 -4.69634e+13 7.70945e+07 -1630.23 3.72944e+13 3.95042e+07 12695.3 GPRESSURE: 493 3.34269e+13 -2.73278e+08 942.2 -4.69634e+13 7.70945e+07 -1639.08 3.72944e+13 3.95041e+07 12743.1 ENERGY: 493 6747.2785 9225.0490 5383.0376 56.3918 -30860.7122 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.34759e-06 0.125 -3153.76 -2289.45 5480.67 PRESSURE: 494 3.34269e+13 -2.73278e+08 939.484 -4.69634e+13 7.70945e+07 -1631.34 3.72944e+13 3.95042e+07 12693.7 GPRESSURE: 494 3.34269e+13 -2.73278e+08 941.448 -4.69634e+13 7.70945e+07 -1640.2 3.72944e+13 3.95041e+07 12741.5 ENERGY: 494 6747.4127 9225.0210 5383.0302 56.3921 -30860.7167 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.26042e-07 0.0625 -3153.76 -2289.45 -1511.73 PRESSURE: 495 3.34269e+13 -2.73278e+08 940.169 -4.69634e+13 7.70945e+07 -1630.33 3.72944e+13 3.95042e+07 12695.2 GPRESSURE: 495 3.34269e+13 -2.73278e+08 942.132 -4.69634e+13 7.70945e+07 -1639.19 3.72944e+13 3.95041e+07 12742.9 ENERGY: 495 6747.2919 9225.0462 5383.0369 56.3918 -30860.7125 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.73887e-07 0.0625 -3153.76 -2289.45 -2211.67 PRESSURE: 496 3.34269e+13 -2.73278e+08 940.233 -4.69634e+13 7.70945e+07 -1630.24 3.72944e+13 3.95042e+07 12695.3 GPRESSURE: 496 3.34269e+13 -2.73278e+08 942.195 -4.69634e+13 7.70945e+07 -1639.09 3.72944e+13 3.95041e+07 12743.1 ENERGY: 496 6747.2799 9225.0488 5383.0375 56.3918 -30860.7121 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.38672e-07 0.125 -3153.76 -2289.45 -2281.67 PRESSURE: 497 3.34269e+13 -2.73278e+08 940.239 -4.69634e+13 7.70945e+07 -1630.23 3.72944e+13 3.95042e+07 12695.3 GPRESSURE: 497 3.34269e+13 -2.73278e+08 942.201 -4.69634e+13 7.70945e+07 -1639.08 3.72944e+13 3.95041e+07 12743.1 ENERGY: 497 6747.2787 9225.0490 5383.0376 56.3918 -30860.7123 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.3515e-07 0.125 -3153.76 -2289.45 -2288.67 PRESSURE: 498 3.34269e+13 -2.73278e+08 940.239 -4.69634e+13 7.70945e+07 -1630.23 3.72944e+13 3.95042e+07 12695.3 GPRESSURE: 498 3.34269e+13 -2.73278e+08 942.202 -4.69634e+13 7.70945e+07 -1639.08 3.72944e+13 3.95041e+07 12743.1 ENERGY: 498 6747.2785 9225.0490 5383.0376 56.3918 -30860.7122 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.34798e-07 0.125 -3153.76 -2289.45 -2289.37 PRESSURE: 499 3.34269e+13 -2.73278e+08 940.238 -4.69634e+13 7.70945e+07 -1630.23 3.72944e+13 3.95042e+07 12695.3 GPRESSURE: 499 3.34269e+13 -2.73278e+08 942.201 -4.69634e+13 7.70945e+07 -1639.08 3.72944e+13 3.95041e+07 12743.1 ENERGY: 499 6747.2785 9225.0490 5383.0376 56.3918 -30860.7122 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.34763e-07 0.25 -3153.76 -2289.45 -2289.44 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 153.324 PRESSURE: 500 3.34269e+13 -2.73263e+08 -3222.21 -4.69634e+13 7.70788e+07 3324.15 3.72944e+13 3.94876e+07 18232.8 GPRESSURE: 500 3.34269e+13 -2.73263e+08 -3224.06 -4.69634e+13 7.70788e+07 3316.27 3.72944e+13 3.94876e+07 18268.8 Info: Benchmark time: 48 CPUs 0.0586597 s/step 0.339466 days/ns 63568 kB memory TIMING: 500 CPU: 41.4992, 0.0814296/step Wall: 41.4992, 0.0814296/step, 0.0113097 hours remaining, 63568 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 6742.7571 9197.7712 5385.1027 78.0238 -30856.3489 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000512 768.562 -1.53324e+06 -1.53324e+06 4.96658e+06 PRESSURE: 501 3.34269e+13 -2.73278e+08 1147.88 -4.69634e+13 7.70934e+07 -1235.65 3.72944e+13 3.94982e+07 14698.2 GPRESSURE: 501 3.34269e+13 -2.73278e+08 1148.87 -4.69634e+13 7.70935e+07 -1244.25 3.72944e+13 3.94982e+07 14742.7 ENERGY: 501 6729.5939 9212.6623 5383.5693 60.9413 -30860.1298 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000512 849.812 -1.53324e+06 138012 4.96658e+06 PRESSURE: 502 3.34269e+13 -2.73278e+08 1159.43 -4.69634e+13 7.70935e+07 -1273.17 3.72944e+13 3.94987e+07 14544.3 GPRESSURE: 502 3.34269e+13 -2.73278e+08 1160.53 -4.69634e+13 7.70936e+07 -1281.8 3.72944e+13 3.94987e+07 14589.2 ENERGY: 502 6730.8711 9213.7354 5383.5133 60.4588 -30860.2080 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000129356 82.1875 -1.53324e+06 2633.62 138012 PRESSURE: 503 3.34269e+13 -2.73278e+08 1164.34 -4.69634e+13 7.70936e+07 -1306.14 3.72944e+13 3.94991e+07 14399.7 GPRESSURE: 503 3.34269e+13 -2.73278e+08 1165.52 -4.69634e+13 7.70936e+07 -1314.79 3.72944e+13 3.94991e+07 14444.8 ENERGY: 503 6732.1135 9214.7328 5383.4633 60.0299 -30860.2746 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.45776e-05 0.9375 -122958 2633.62 138012 PRESSURE: 504 3.34269e+13 -2.73278e+08 1160.15 -4.69634e+13 7.70935e+07 -1276.49 3.72944e+13 3.94987e+07 14530.2 GPRESSURE: 504 3.34269e+13 -2.73278e+08 1161.26 -4.69634e+13 7.70936e+07 -1285.12 3.72944e+13 3.94987e+07 14575 ENERGY: 504 6730.9914 9213.8338 5383.5083 60.4157 -30860.2145 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.40998e-05 0.9375 -9754.9 2633.62 138012 PRESSURE: 505 3.34269e+13 -2.73278e+08 1159.5 -4.69634e+13 7.70935e+07 -1273.5 3.72944e+13 3.94987e+07 14542.9 GPRESSURE: 505 3.34269e+13 -2.73278e+08 1160.6 -4.69634e+13 7.70936e+07 -1282.13 3.72944e+13 3.94987e+07 14587.7 ENERGY: 505 6730.8831 9213.7452 5383.5128 60.4545 -30860.2086 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1642e-06 0.125 -9754.9 1396.3 2633.62 PRESSURE: 506 3.34269e+13 -2.73278e+08 1159.57 -4.69634e+13 7.70935e+07 -1273.81 3.72944e+13 3.94987e+07 14541.7 GPRESSURE: 506 3.34269e+13 -2.73278e+08 1160.67 -4.69634e+13 7.70936e+07 -1282.43 3.72944e+13 3.94987e+07 14586.5 ENERGY: 506 6730.8939 9213.7541 5383.5124 60.4506 -30860.2093 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.21199e-07 0.0625 282.429 1396.3 2633.62 PRESSURE: 507 3.34269e+13 -2.73278e+08 1159.51 -4.69634e+13 7.70935e+07 -1273.54 3.72944e+13 3.94987e+07 14542.8 GPRESSURE: 507 3.34269e+13 -2.73278e+08 1160.61 -4.69634e+13 7.70936e+07 -1282.16 3.72944e+13 3.94987e+07 14587.6 ENERGY: 507 6730.8842 9213.7461 5383.5128 60.4541 -30860.2087 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.26898e-07 0.0625 1284.93 1396.3 2633.62 PRESSURE: 508 3.34269e+13 -2.73278e+08 1159.5 -4.69634e+13 7.70935e+07 -1273.51 3.72944e+13 3.94987e+07 14542.9 GPRESSURE: 508 3.34269e+13 -2.73278e+08 1160.6 -4.69634e+13 7.70936e+07 -1282.13 3.72944e+13 3.94987e+07 14587.7 ENERGY: 508 6730.8832 9213.7453 5383.5128 60.4545 -30860.2087 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.04778e-08 0.0625 1284.93 1385.17 1396.3 PRESSURE: 509 3.34269e+13 -2.73278e+08 1159.51 -4.69634e+13 7.70935e+07 -1273.51 3.72944e+13 3.94987e+07 14542.9 GPRESSURE: 509 3.34269e+13 -2.73278e+08 1160.6 -4.69634e+13 7.70936e+07 -1282.14 3.72944e+13 3.94987e+07 14587.7 ENERGY: 509 6730.8833 9213.7454 5383.5128 60.4545 -30860.2089 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.99079e-09 0.0625 1375.15 1385.17 1396.3 PRESSURE: 510 3.34269e+13 -2.73278e+08 1159.5 -4.69634e+13 7.70935e+07 -1273.51 3.72944e+13 3.94987e+07 14542.9 GPRESSURE: 510 3.34269e+13 -2.73278e+08 1160.6 -4.69634e+13 7.70936e+07 -1282.13 3.72944e+13 3.94987e+07 14587.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 6730.8832 9213.7453 5383.5128 60.4545 -30860.2087 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.14208e-09 0.125 1384.17 1385.17 1396.3 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 42.4953 PRESSURE: 511 3.34269e+13 -2.73278e+08 1102.93 -4.69634e+13 7.70929e+07 -1025.93 3.72944e+13 3.94989e+07 14579.4 GPRESSURE: 511 3.34269e+13 -2.73278e+08 1103.28 -4.69634e+13 7.70929e+07 -1034.23 3.72944e+13 3.94989e+07 14621.6 ENERGY: 511 6709.5337 9196.8530 5383.2012 61.9868 -30860.7255 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 512 3.34269e+13 -2.73278e+08 1028.1 -4.69634e+13 7.70922e+07 -768.931 3.72944e+13 3.9499e+07 14664.1 GPRESSURE: 512 3.34269e+13 -2.73278e+08 1027.71 -4.69634e+13 7.70922e+07 -776.906 3.72944e+13 3.94989e+07 14703.8 ENERGY: 512 6690.8434 9181.3816 5382.9074 63.5857 -30861.2460 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 513 3.34269e+13 -2.73277e+08 814.485 -4.69634e+13 7.70906e+07 -194.559 3.72944e+13 3.94985e+07 14993.9 GPRESSURE: 513 3.34269e+13 -2.73277e+08 812.599 -4.69634e+13 7.70906e+07 -201.89 3.72944e+13 3.94985e+07 15028.9 ENERGY: 513 6661.1037 9154.6976 5382.3731 66.9859 -30862.3048 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 514 3.34269e+13 -2.73274e+08 18.0229 -4.69634e+13 7.70859e+07 1481.41 3.72944e+13 3.94949e+07 16511.9 GPRESSURE: 514 3.34269e+13 -2.73274e+08 13.1408 -4.69634e+13 7.70858e+07 1475.36 3.72944e+13 3.94949e+07 16539.1 ENERGY: 514 6630.2444 9118.2299 5381.5174 74.6211 -30864.5475 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000567454 170.25 -166836 114446 831926 PRESSURE: 515 3.34269e+13 -2.73277e+08 911.103 -4.69634e+13 7.70913e+07 -436.814 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 515 3.34269e+13 -2.73277e+08 909.813 -4.69634e+13 7.70913e+07 -444.403 3.72944e+13 3.94988e+07 14871.4 ENERGY: 515 6671.7940 9164.6807 5382.5781 65.5945 -30861.8779 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000189151 9.75 -166836 -1898.82 114446 PRESSURE: 516 3.34269e+13 -2.73277e+08 902.168 -4.69634e+13 7.70912e+07 -413.463 3.72944e+13 3.94988e+07 14848.8 GPRESSURE: 516 3.34269e+13 -2.73277e+08 900.819 -4.69634e+13 7.70912e+07 -421.025 3.72944e+13 3.94987e+07 14885.5 ENERGY: 516 6670.6543 9163.6417 5382.5571 65.7317 -30861.9206 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000121121 9.75 -166836 -1898.82 9469.74 PRESSURE: 517 3.34269e+13 -2.73277e+08 910.214 -4.69634e+13 7.70913e+07 -434.482 3.72944e+13 3.94988e+07 14836 GPRESSURE: 517 3.34269e+13 -2.73277e+08 908.919 -4.69634e+13 7.70913e+07 -442.067 3.72944e+13 3.94988e+07 14872.8 ENERGY: 517 6671.6793 9164.5764 5382.5760 65.6082 -30861.8825 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000114318 9.75 -166836 -1898.82 -764.421 PRESSURE: 518 3.34269e+13 -2.73277e+08 911.015 -4.69634e+13 7.70913e+07 -436.577 3.72944e+13 3.94988e+07 14834.7 GPRESSURE: 518 3.34269e+13 -2.73277e+08 909.725 -4.69634e+13 7.70913e+07 -444.165 3.72944e+13 3.94988e+07 14871.6 ENERGY: 518 6671.7825 9164.6703 5382.5779 65.5958 -30861.8786 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000113638 9.75 -166836 -1898.82 -1785.4 PRESSURE: 519 3.34269e+13 -2.73277e+08 911.097 -4.69634e+13 7.70913e+07 -436.791 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 519 3.34269e+13 -2.73277e+08 909.807 -4.69634e+13 7.70913e+07 -444.379 3.72944e+13 3.94988e+07 14871.4 ENERGY: 519 6671.7928 9164.6797 5382.5781 65.5946 -30861.8779 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00011357 9.75 -166836 -1898.82 -1887.48 PRESSURE: 520 3.34269e+13 -2.73277e+08 911.104 -4.69634e+13 7.70913e+07 -436.814 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 520 3.34269e+13 -2.73277e+08 909.815 -4.69634e+13 7.70913e+07 -444.402 3.72944e+13 3.94988e+07 14871.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 6671.7939 9164.6806 5382.5781 65.5945 -30861.8777 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.5589e-09 0.125 -1898.82 -1897.68 -1887.48 PRESSURE: 521 3.34269e+13 -2.73277e+08 911.101 -4.69634e+13 7.70913e+07 -436.811 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 521 3.34269e+13 -2.73277e+08 909.812 -4.69634e+13 7.70913e+07 -444.399 3.72944e+13 3.94988e+07 14871.4 ENERGY: 521 6671.7938 9164.6805 5382.5781 65.5945 -30861.8780 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.43619e-09 0.125 -1898.82 -1897.68 -1896.66 PRESSURE: 522 3.34269e+13 -2.73277e+08 911.101 -4.69634e+13 7.70913e+07 -436.813 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 522 3.34269e+13 -2.73277e+08 909.812 -4.69634e+13 7.70913e+07 -444.401 3.72944e+13 3.94988e+07 14871.4 ENERGY: 522 6671.7939 9164.6806 5382.5781 65.5945 -30861.8778 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.2392e-10 0.0625 -1898.82 -1897.68 -1897.58 PRESSURE: 523 3.34269e+13 -2.73277e+08 911.102 -4.69634e+13 7.70913e+07 -436.813 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 523 3.34269e+13 -2.73277e+08 909.813 -4.69634e+13 7.70913e+07 -444.401 3.72944e+13 3.94988e+07 14871.4 ENERGY: 523 6671.7939 9164.6806 5382.5781 65.5945 -30861.8777 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.62693e-10 0.0625 -1898.82 -1897.68 -1897.67 PRESSURE: 524 3.34269e+13 -2.73277e+08 911.103 -4.69634e+13 7.70913e+07 -436.813 3.72944e+13 3.94988e+07 14834.6 GPRESSURE: 524 3.34269e+13 -2.73277e+08 909.813 -4.69634e+13 7.70913e+07 -444.401 3.72944e+13 3.94988e+07 14871.4 ENERGY: 524 6671.7939 9164.6806 5382.5781 65.5945 -30861.8777 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.56571e-10 0.0625 -1898.82 -1897.68 -1897.68 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 57.5312 PRESSURE: 525 3.34269e+13 -2.73278e+08 1112.13 -4.69634e+13 7.70926e+07 -793.31 3.72944e+13 3.95005e+07 14448.3 GPRESSURE: 525 3.34269e+13 -2.73278e+08 1109.45 -4.69634e+13 7.70926e+07 -800.008 3.72944e+13 3.95005e+07 14480.5 ENERGY: 525 6653.6180 9140.4801 5381.3749 65.0303 -30862.8907 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 526 3.34269e+13 -2.73278e+08 1232.41 -4.69634e+13 7.70939e+07 -1148.18 3.72944e+13 3.95026e+07 13928 GPRESSURE: 526 3.34269e+13 -2.73278e+08 1228.34 -4.69634e+13 7.70939e+07 -1153.97 3.72944e+13 3.95026e+07 13956.1 ENERGY: 526 6641.0979 9119.8310 5380.2543 64.4397 -30863.8350 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 527 3.34269e+13 -2.73277e+08 1195.22 -4.69634e+13 7.70968e+07 -1963.14 3.72944e+13 3.95089e+07 12195.9 GPRESSURE: 527 3.34269e+13 -2.73277e+08 1188.34 -4.69634e+13 7.70968e+07 -1967.03 3.72944e+13 3.95089e+07 12217.4 ENERGY: 527 6632.5584 9089.1593 5378.2612 63.1756 -30865.5069 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000329795 113.812 -259882 92215.2 1.00189e+06 PRESSURE: 528 3.34269e+13 -2.73278e+08 1209.44 -4.69634e+13 7.70936e+07 -1055.92 3.72944e+13 3.9502e+07 14077.4 GPRESSURE: 528 3.34269e+13 -2.73278e+08 1205.73 -4.69634e+13 7.70936e+07 -1061.94 3.72944e+13 3.9502e+07 14106.6 ENERGY: 528 6643.7768 9124.7885 5380.5339 64.5938 -30863.5994 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000109932 10.875 -259882 -2681.08 92215.2 PRESSURE: 529 3.34269e+13 -2.73278e+08 1211.99 -4.69634e+13 7.70936e+07 -1065.08 3.72944e+13 3.95021e+07 14063 GPRESSURE: 529 3.34269e+13 -2.73278e+08 1208.24 -4.69634e+13 7.70936e+07 -1071.08 3.72944e+13 3.95021e+07 14092.1 ENERGY: 529 6643.4925 9124.2823 5380.5057 64.5784 -30863.6232 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.81954e-05 1.25 -2681.08 6646.76 92215.2 PRESSURE: 530 3.34269e+13 -2.73278e+08 1210.73 -4.69634e+13 7.70936e+07 -1060.49 3.72944e+13 3.95021e+07 14070.2 GPRESSURE: 530 3.34269e+13 -2.73278e+08 1207 -4.69634e+13 7.70936e+07 -1066.5 3.72944e+13 3.9502e+07 14099.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 6643.6342 9124.5351 5380.5197 64.5861 -30863.6115 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.67857e-05 1.25 1978.45 6646.76 92215.2 PRESSURE: 531 3.34269e+13 -2.73278e+08 1211.86 -4.69634e+13 7.70936e+07 -1064.61 3.72944e+13 3.95021e+07 14063.7 GPRESSURE: 531 3.34269e+13 -2.73278e+08 1208.12 -4.69634e+13 7.70936e+07 -1070.61 3.72944e+13 3.95021e+07 14092.8 ENERGY: 531 6643.5066 9124.3075 5380.5071 64.5792 -30863.6219 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.40977e-06 0.0625 1978.45 6179.52 6646.76 PRESSURE: 532 3.34269e+13 -2.73278e+08 1211.75 -4.69634e+13 7.70936e+07 -1064.2 3.72944e+13 3.95021e+07 14064.4 GPRESSURE: 532 3.34269e+13 -2.73278e+08 1208.01 -4.69634e+13 7.70936e+07 -1070.21 3.72944e+13 3.95021e+07 14093.4 ENERGY: 532 6643.5193 9124.3303 5380.5083 64.5799 -30863.6212 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.2688e-06 0.0625 1978.45 5759.08 6179.52 PRESSURE: 533 3.34269e+13 -2.73278e+08 1211.65 -4.69634e+13 7.70936e+07 -1063.83 3.72944e+13 3.95021e+07 14064.9 GPRESSURE: 533 3.34269e+13 -2.73278e+08 1207.91 -4.69634e+13 7.70936e+07 -1069.84 3.72944e+13 3.95021e+07 14094 ENERGY: 533 6643.5308 9124.3507 5380.5095 64.5805 -30863.6198 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.14192e-06 0.0625 1978.45 5380.75 5759.08 PRESSURE: 534 3.34269e+13 -2.73278e+08 1211.56 -4.69634e+13 7.70936e+07 -1063.5 3.72944e+13 3.95021e+07 14065.5 GPRESSURE: 534 3.34269e+13 -2.73278e+08 1207.82 -4.69634e+13 7.70936e+07 -1069.51 3.72944e+13 3.95021e+07 14094.6 ENERGY: 534 6643.5411 9124.3692 5380.5105 64.5811 -30863.6193 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.16964e-07 0.0625 5040.3 5380.75 5759.08 PRESSURE: 535 3.34269e+13 -2.73278e+08 1211.64 -4.69634e+13 7.70936e+07 -1063.8 3.72944e+13 3.95021e+07 14065 GPRESSURE: 535 3.34269e+13 -2.73278e+08 1207.9 -4.69634e+13 7.70936e+07 -1069.8 3.72944e+13 3.95021e+07 14094.1 ENERGY: 535 6643.5318 9124.3526 5380.5096 64.5806 -30863.6199 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.24469e-07 0.0625 5346.7 5380.75 5759.08 PRESSURE: 536 3.34269e+13 -2.73278e+08 1211.65 -4.69634e+13 7.70936e+07 -1063.83 3.72944e+13 3.95021e+07 14064.9 GPRESSURE: 536 3.34269e+13 -2.73278e+08 1207.91 -4.69634e+13 7.70936e+07 -1069.84 3.72944e+13 3.95021e+07 14094 ENERGY: 536 6643.5309 9124.3509 5380.5095 64.5805 -30863.6200 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.15219e-07 0.0625 5377.34 5380.75 5759.08 PRESSURE: 537 3.34269e+13 -2.73278e+08 1211.65 -4.69634e+13 7.70936e+07 -1063.83 3.72944e+13 3.95021e+07 14064.9 GPRESSURE: 537 3.34269e+13 -2.73278e+08 1207.91 -4.69634e+13 7.70936e+07 -1069.84 3.72944e+13 3.95021e+07 14094 ENERGY: 537 6643.5308 9124.3508 5380.5095 64.5805 -30863.6199 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.02772e-09 0.0625 5377.34 5380.41 5380.75 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 61.4562 PRESSURE: 538 3.34269e+13 -2.73278e+08 1426.82 -4.69634e+13 7.70942e+07 -1248.81 3.72944e+13 3.9501e+07 14491.7 GPRESSURE: 538 3.34269e+13 -2.73278e+08 1421.83 -4.69634e+13 7.70942e+07 -1253.68 3.72944e+13 3.9501e+07 14516.7 ENERGY: 538 6641.2670 9102.2978 5379.2334 63.8117 -30864.0296 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 539 3.34269e+13 -2.73279e+08 1625.29 -4.69634e+13 7.70952e+07 -1519.43 3.72944e+13 3.94997e+07 14993.2 GPRESSURE: 539 3.34269e+13 -2.73279e+08 1619.06 -4.69634e+13 7.70951e+07 -1523.12 3.72944e+13 3.94997e+07 15014.7 ENERGY: 539 6643.2955 9083.3496 5378.0562 63.0883 -30864.4361 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 540 3.34269e+13 -2.7328e+08 1967.69 -4.69634e+13 7.70982e+07 -2452.33 3.72944e+13 3.94958e+07 16380 GPRESSURE: 540 3.34269e+13 -2.7328e+08 1959 -4.69634e+13 7.70982e+07 -2453.51 3.72944e+13 3.94958e+07 16396.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 6660.1320 9054.7657 5376.0019 61.7817 -30865.1956 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00031097 42.8125 -388269 -123949 588716 PRESSURE: 541 3.34269e+13 -2.73279e+08 1695.22 -4.69634e+13 7.70956e+07 -1648.7 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 541 3.34269e+13 -2.73279e+08 1688.53 -4.69634e+13 7.70956e+07 -1651.94 3.72944e+13 3.94991e+07 15227.7 ENERGY: 541 6645.1576 9077.0431 5377.6404 62.8288 -30864.5860 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000207313 45.5625 -123949 -12054.3 588716 PRESSURE: 542 3.34269e+13 -2.73279e+08 1724.74 -4.69634e+13 7.70958e+07 -1710.19 3.72944e+13 3.94989e+07 15305.4 GPRESSURE: 542 3.34269e+13 -2.73279e+08 1717.85 -4.69634e+13 7.70958e+07 -1713.23 3.72944e+13 3.94989e+07 15325.3 ENERGY: 542 6646.1503 9074.4466 5377.4646 62.7185 -30864.6497 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.5723e-05 2.75 -123949 -12054.3 38997.9 PRESSURE: 543 3.34269e+13 -2.73279e+08 1701.07 -4.69634e+13 7.70956e+07 -1660.54 3.72944e+13 3.94991e+07 15226.3 GPRESSURE: 543 3.34269e+13 -2.73279e+08 1694.34 -4.69634e+13 7.70956e+07 -1663.74 3.72944e+13 3.94991e+07 15246.6 ENERGY: 543 6645.3442 9076.5253 5377.6056 62.8070 -30864.5986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.21963e-05 2.75 -123949 -12054.3 -2130.39 PRESSURE: 544 3.34269e+13 -2.73279e+08 1695.93 -4.69634e+13 7.70956e+07 -1650.12 3.72944e+13 3.94992e+07 15209.6 GPRESSURE: 544 3.34269e+13 -2.73279e+08 1689.24 -4.69634e+13 7.70956e+07 -1653.36 3.72944e+13 3.94991e+07 15230 ENERGY: 544 6645.1800 9076.9802 5377.6362 62.8262 -30864.5876 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.92815e-05 2.75 -123949 -12054.3 -10855 PRESSURE: 545 3.34269e+13 -2.73279e+08 1695.29 -4.69634e+13 7.70956e+07 -1648.84 3.72944e+13 3.94992e+07 15207.5 GPRESSURE: 545 3.34269e+13 -2.73279e+08 1688.6 -4.69634e+13 7.70956e+07 -1652.07 3.72944e+13 3.94991e+07 15227.9 ENERGY: 545 6645.1598 9077.0368 5377.6400 62.8286 -30864.5861 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.89198e-05 2.75 -123949 -12054.3 -11934.4 PRESSURE: 546 3.34269e+13 -2.73279e+08 1695.23 -4.69634e+13 7.70956e+07 -1648.71 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 546 3.34269e+13 -2.73279e+08 1688.54 -4.69634e+13 7.70956e+07 -1651.95 3.72944e+13 3.94991e+07 15227.7 ENERGY: 546 6645.1578 9077.0425 5377.6403 62.8288 -30864.5862 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.01882e-08 0.0625 -12054.3 -12042.3 -11934.4 PRESSURE: 547 3.34269e+13 -2.73279e+08 1695.23 -4.69634e+13 7.70956e+07 -1648.72 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 547 3.34269e+13 -2.73279e+08 1688.54 -4.69634e+13 7.70956e+07 -1651.96 3.72944e+13 3.94991e+07 15227.7 ENERGY: 547 6645.1580 9077.0419 5377.6403 62.8288 -30864.5863 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.61694e-08 0.0625 -12042.3 -12031.5 -11934.4 PRESSURE: 548 3.34269e+13 -2.73279e+08 1695.24 -4.69634e+13 7.70956e+07 -1648.74 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 548 3.34269e+13 -2.73279e+08 1688.55 -4.69634e+13 7.70956e+07 -1651.98 3.72944e+13 3.94991e+07 15227.7 ENERGY: 548 6645.1582 9077.0414 5377.6403 62.8288 -30864.5858 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.87219e-09 0.0625 -12042.3 -12031.5 -12021.8 PRESSURE: 549 3.34269e+13 -2.73279e+08 1695.24 -4.69634e+13 7.70956e+07 -1648.73 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 549 3.34269e+13 -2.73279e+08 1688.55 -4.69634e+13 7.70956e+07 -1651.96 3.72944e+13 3.94991e+07 15227.7 ENERGY: 549 6645.1580 9077.0419 5377.6403 62.8288 -30864.5859 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.25525e-09 0.0625 -12031.5 -12030.5 -12021.8 PRESSURE: 550 3.34269e+13 -2.73279e+08 1695.24 -4.69634e+13 7.70956e+07 -1648.73 3.72944e+13 3.94992e+07 15207.3 GPRESSURE: 550 3.34269e+13 -2.73279e+08 1688.55 -4.69634e+13 7.70956e+07 -1651.97 3.72944e+13 3.94991e+07 15227.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 6645.1580 9077.0418 5377.6403 62.8288 -30864.5859 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.18497e-10 0.0625 -12031.5 -12030.5 -12029.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 33.1527 PRESSURE: 551 3.34269e+13 -2.73279e+08 1634.36 -4.69634e+13 7.70949e+07 -1450.85 3.72944e+13 3.94992e+07 15174.6 GPRESSURE: 551 3.34269e+13 -2.73279e+08 1627.82 -4.69634e+13 7.70949e+07 -1453.71 3.72944e+13 3.94992e+07 15193.6 ENERGY: 551 6655.5453 9059.7852 5376.5701 63.8784 -30865.1738 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 552 3.34269e+13 -2.73278e+08 1574.12 -4.69634e+13 7.70943e+07 -1252.49 3.72944e+13 3.94993e+07 15154.5 GPRESSURE: 552 3.34269e+13 -2.73278e+08 1567.77 -4.69634e+13 7.70942e+07 -1254.95 3.72944e+13 3.94993e+07 15172.4 ENERGY: 552 6667.7583 9044.0277 5375.5484 65.0005 -30865.7568 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 553 3.34269e+13 -2.73278e+08 1444.31 -4.69634e+13 7.70929e+07 -846.479 3.72944e+13 3.94992e+07 15151.3 GPRESSURE: 553 3.34269e+13 -2.73278e+08 1438.48 -4.69634e+13 7.70929e+07 -848.063 3.72944e+13 3.94992e+07 15167.9 ENERGY: 553 6697.7870 9016.9962 5373.6494 67.4770 -30866.9144 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 554 3.34269e+13 -2.73276e+08 1069.07 -4.69634e+13 7.70898e+07 61.6085 3.72944e+13 3.94986e+07 15305.7 GPRESSURE: 554 3.34269e+13 -2.73276e+08 1064.85 -4.69634e+13 7.70898e+07 62.1439 3.72944e+13 3.94986e+07 15322.7 ENERGY: 554 6781.1912 8980.7767 5370.4142 73.4808 -30869.1652 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00075569 47.0625 -190627 -50509.9 242475 PRESSURE: 555 3.34269e+13 -2.73278e+08 1392.59 -4.69634e+13 7.70924e+07 -698.768 3.72944e+13 3.94992e+07 15162.2 GPRESSURE: 555 3.34269e+13 -2.73278e+08 1386.99 -4.69634e+13 7.70924e+07 -700.017 3.72944e+13 3.94991e+07 15178.5 ENERGY: 555 6710.1344 9008.9230 5373.0280 68.4242 -30867.3162 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000503794 49.4375 -50509.9 -811.684 242475 PRESSURE: 556 3.34269e+13 -2.73277e+08 1366.71 -4.69634e+13 7.70922e+07 -628.044 3.72944e+13 3.94991e+07 15169.5 GPRESSURE: 556 3.34269e+13 -2.73278e+08 1361.23 -4.69634e+13 7.70922e+07 -629.13 3.72944e+13 3.94991e+07 15185.7 ENERGY: 556 6716.2667 9005.3825 5372.7440 68.8841 -30867.5036 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000129941 2.375 -50509.9 -811.684 22715.2 PRESSURE: 557 3.34269e+13 -2.73278e+08 1390.05 -4.69634e+13 7.70924e+07 -691.738 3.72944e+13 3.94991e+07 15162.8 GPRESSURE: 557 3.34269e+13 -2.73278e+08 1384.46 -4.69634e+13 7.70924e+07 -692.971 3.72944e+13 3.94991e+07 15179.2 ENERGY: 557 6710.7381 9008.5617 5372.9994 68.4698 -30867.3349 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.15392e-05 0.375 -811.684 1535.17 22715.2 PRESSURE: 558 3.34269e+13 -2.73278e+08 1391.32 -4.69634e+13 7.70924e+07 -695.239 3.72944e+13 3.94991e+07 15162.5 GPRESSURE: 558 3.34269e+13 -2.73278e+08 1385.73 -4.69634e+13 7.70924e+07 -696.48 3.72944e+13 3.94991e+07 15178.8 ENERGY: 558 6710.4360 9008.7422 5373.0137 68.4470 -30867.3256 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.15392e-06 0 -811.684 361.598 1535.17 PRESSURE: 559 3.34269e+13 -2.73278e+08 1391.96 -4.69634e+13 7.70924e+07 -697.005 3.72944e+13 3.94991e+07 15162.3 GPRESSURE: 559 3.34269e+13 -2.73278e+08 1386.36 -4.69634e+13 7.70924e+07 -698.25 3.72944e+13 3.94991e+07 15178.7 ENERGY: 559 6710.2851 9008.8325 5373.0209 68.4356 -30867.3209 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.07696e-06 0.0625 -811.684 -225.078 361.598 PRESSURE: 560 3.34269e+13 -2.73278e+08 1391.89 -4.69634e+13 7.70924e+07 -696.826 3.72944e+13 3.94991e+07 15162.4 GPRESSURE: 560 3.34269e+13 -2.73278e+08 1386.3 -4.69634e+13 7.70924e+07 -698.07 3.72944e+13 3.94991e+07 15178.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 6710.3002 9008.8235 5373.0201 68.4367 -30867.3211 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.03848e-06 0.0625 -225.078 -166.413 361.598 PRESSURE: 561 3.34269e+13 -2.73278e+08 1391.83 -4.69634e+13 7.70924e+07 -696.667 3.72944e+13 3.94991e+07 15162.4 GPRESSURE: 561 3.34269e+13 -2.73278e+08 1386.24 -4.69634e+13 7.70924e+07 -697.911 3.72944e+13 3.94991e+07 15178.7 ENERGY: 561 6710.3138 9008.8154 5373.0195 68.4378 -30867.3215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.97311e-07 0.0625 -225.078 -166.413 -113.615 PRESSURE: 562 3.34269e+13 -2.73278e+08 1391.88 -4.69634e+13 7.70924e+07 -696.809 3.72944e+13 3.94991e+07 15162.4 GPRESSURE: 562 3.34269e+13 -2.73278e+08 1386.29 -4.69634e+13 7.70924e+07 -698.054 3.72944e+13 3.94991e+07 15178.7 ENERGY: 562 6710.3015 9008.8227 5373.0201 68.4368 -30867.3215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.34632e-08 0.0625 -166.413 -161.135 -113.615 PRESSURE: 563 3.34269e+13 -2.73278e+08 1391.88 -4.69634e+13 7.70924e+07 -696.795 3.72944e+13 3.94991e+07 15162.4 GPRESSURE: 563 3.34269e+13 -2.73278e+08 1386.29 -4.69634e+13 7.70924e+07 -698.039 3.72944e+13 3.94991e+07 15178.7 ENERGY: 563 6710.3028 9008.8219 5373.0200 68.4369 -30867.3213 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.7758e-08 0.0625 -166.413 -161.135 -156.383 PRESSURE: 564 3.34269e+13 -2.73278e+08 1391.88 -4.69634e+13 7.70924e+07 -696.807 3.72944e+13 3.94991e+07 15162.4 GPRESSURE: 564 3.34269e+13 -2.73278e+08 1386.29 -4.69634e+13 7.70924e+07 -698.051 3.72944e+13 3.94991e+07 15178.7 ENERGY: 564 6710.3017 9008.8226 5373.0201 68.4368 -30867.3213 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.01875e-08 0.0625 -166.413 -161.135 -160.659 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 49.6423 PRESSURE: 565 3.34269e+13 -2.73278e+08 1564.58 -4.69634e+13 7.70931e+07 -877.782 3.72944e+13 3.95017e+07 14429.1 GPRESSURE: 565 3.34269e+13 -2.73278e+08 1561.04 -4.69634e+13 7.70931e+07 -879.168 3.72944e+13 3.95016e+07 14446.1 ENERGY: 565 6712.9471 8977.8215 5369.6425 64.4841 -30869.5817 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 566 3.34269e+13 -2.73278e+08 1586.41 -4.69634e+13 7.70939e+07 -1059.53 3.72944e+13 3.95046e+07 13537.1 GPRESSURE: 566 3.34269e+13 -2.73278e+08 1585.19 -4.69634e+13 7.70938e+07 -1060.91 3.72944e+13 3.95046e+07 13555.9 ENERGY: 566 6721.5897 8952.9976 5366.4693 60.7170 -30871.7318 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 567 3.34269e+13 -2.73275e+08 974.706 -4.69634e+13 7.7096e+07 -1662.91 3.72944e+13 3.95136e+07 10738.5 GPRESSURE: 567 3.34269e+13 -2.73275e+08 978.925 -4.69634e+13 7.7096e+07 -1663.85 3.72944e+13 3.95136e+07 10764.1 ENERGY: 567 6757.8144 8922.1805 5360.7737 53.7934 -30875.6794 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000524527 213.875 -176316 176694 1.11871e+06 PRESSURE: 568 3.34269e+13 -2.73278e+08 1596.29 -4.69634e+13 7.70935e+07 -967.109 3.72944e+13 3.95031e+07 14000.5 GPRESSURE: 568 3.34269e+13 -2.73278e+08 1593.9 -4.69634e+13 7.70935e+07 -968.513 3.72944e+13 3.95031e+07 14018.3 ENERGY: 568 6716.5916 8964.3857 5367.9983 62.5392 -30870.6929 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000174842 7.9375 -176316 -2166.85 176694 PRESSURE: 569 3.34269e+13 -2.73278e+08 1597.17 -4.69634e+13 7.70935e+07 -975.931 3.72944e+13 3.95032e+07 13956.7 GPRESSURE: 569 3.34269e+13 -2.73278e+08 1594.89 -4.69634e+13 7.70935e+07 -977.335 3.72944e+13 3.95032e+07 13974.5 ENERGY: 569 6717.0250 8963.1794 5367.8431 62.3549 -30870.7980 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.77235e-05 7.9375 -176316 -2166.85 15152.3 PRESSURE: 570 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.987 3.72944e+13 3.95031e+07 13996.2 GPRESSURE: 570 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.391 3.72944e+13 3.95031e+07 14014 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 6716.6343 8964.2644 5367.9827 62.5207 -30870.7035 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.56877e-06 0.125 -2166.85 -440.067 15152.3 PRESSURE: 571 3.34269e+13 -2.73278e+08 1596.49 -4.69634e+13 7.70935e+07 -968.782 3.72944e+13 3.95031e+07 13992.2 GPRESSURE: 571 3.34269e+13 -2.73278e+08 1594.12 -4.69634e+13 7.70935e+07 -970.186 3.72944e+13 3.95031e+07 14010 ENERGY: 571 6716.6728 8964.1553 5367.9688 62.5041 -30870.7129 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.62807e-06 0.0625 -2166.85 -440.067 1115.02 PRESSURE: 572 3.34269e+13 -2.73278e+08 1596.4 -4.69634e+13 7.70935e+07 -968.058 3.72944e+13 3.95031e+07 13995.8 GPRESSURE: 572 3.34269e+13 -2.73278e+08 1594.02 -4.69634e+13 7.70935e+07 -969.461 3.72944e+13 3.95031e+07 14013.6 ENERGY: 572 6716.6381 8964.2535 5367.9813 62.5191 -30870.7041 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.33996e-07 0.0625 -2166.85 -440.067 -284.601 PRESSURE: 573 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.993 3.72944e+13 3.95031e+07 13996.1 GPRESSURE: 573 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.397 3.72944e+13 3.95031e+07 14013.9 ENERGY: 573 6716.6347 8964.2633 5367.9826 62.5206 -30870.7038 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.64589e-07 0.0625 -2166.85 -440.067 -424.523 PRESSURE: 574 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.986 3.72944e+13 3.95031e+07 13996.2 GPRESSURE: 574 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.39 3.72944e+13 3.95031e+07 14014 ENERGY: 574 6716.6343 8964.2643 5367.9827 62.5207 -30870.7031 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.71189e-09 0.0625 -440.067 -438.513 -424.523 PRESSURE: 575 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.989 3.72944e+13 3.95031e+07 13996.2 GPRESSURE: 575 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.393 3.72944e+13 3.95031e+07 14014 ENERGY: 575 6716.6343 8964.2642 5367.9827 62.5207 -30870.7031 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.9407e-09 0.0625 -438.513 -437.114 -424.523 PRESSURE: 576 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.989 3.72944e+13 3.95031e+07 13996.2 GPRESSURE: 576 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.392 3.72944e+13 3.95031e+07 14014 ENERGY: 576 6716.6344 8964.2641 5367.9827 62.5207 -30870.7034 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.31873e-09 0.0625 -438.513 -437.114 -435.853 PRESSURE: 577 3.34269e+13 -2.73278e+08 1596.39 -4.69634e+13 7.70935e+07 -967.987 3.72944e+13 3.95031e+07 13996.2 GPRESSURE: 577 3.34269e+13 -2.73278e+08 1594.01 -4.69634e+13 7.70935e+07 -969.39 3.72944e+13 3.95031e+07 14014 ENERGY: 577 6716.6343 8964.2642 5367.9827 62.5207 -30870.7030 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.56537e-10 0.0625 -438.513 -437.114 -436.988 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 47.8218 PRESSURE: 578 3.34269e+13 -2.73278e+08 1809.54 -4.69634e+13 7.70933e+07 -856.444 3.72944e+13 3.95013e+07 14682.5 GPRESSURE: 578 3.34269e+13 -2.73278e+08 1809.95 -4.69634e+13 7.70933e+07 -858.658 3.72944e+13 3.95013e+07 14702.3 ENERGY: 578 6698.5851 8936.7279 5364.6823 59.8698 -30872.5186 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 579 3.34269e+13 -2.73279e+08 2003.83 -4.69634e+13 7.70933e+07 -797.565 3.72944e+13 3.94997e+07 15315.4 GPRESSURE: 579 3.34269e+13 -2.73279e+08 2007.37 -4.69634e+13 7.70933e+07 -800.427 3.72944e+13 3.94997e+07 15338.4 ENERGY: 579 6686.4905 8916.1433 5361.6170 57.4747 -30874.3237 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 580 3.34269e+13 -2.73279e+08 2353.47 -4.69634e+13 7.70938e+07 -825.25 3.72944e+13 3.94968e+07 16522 GPRESSURE: 580 3.34269e+13 -2.73279e+08 2364.1 -4.69634e+13 7.70939e+07 -828.898 3.72944e+13 3.94968e+07 16554.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 6680.8626 8896.2162 5356.1935 53.3589 -30877.9171 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000533289 38.4375 -301032 -129860 208880 PRESSURE: 581 3.34269e+13 -2.73279e+08 2143.24 -4.69634e+13 7.70934e+07 -785.483 3.72944e+13 3.94986e+07 15781.4 GPRESSURE: 581 3.34269e+13 -2.73279e+08 2149.37 -4.69634e+13 7.70934e+07 -788.729 3.72944e+13 3.94986e+07 15807.5 ENERGY: 581 6681.3524 8905.1309 5359.4248 55.7952 -30875.7042 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000355526 22.6875 -129860 -229.303 208880 PRESSURE: 582 3.34269e+13 -2.73279e+08 2164.88 -4.69634e+13 7.70935e+07 -786.239 3.72944e+13 3.94984e+07 15855.5 GPRESSURE: 582 3.34269e+13 -2.73279e+08 2171.44 -4.69634e+13 7.70935e+07 -789.538 3.72944e+13 3.94984e+07 15882.1 ENERGY: 582 6680.8686 8903.7516 5359.0856 55.5375 -30875.9256 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000158314 8.6875 -129860 -229.303 20571.9 PRESSURE: 583 3.34269e+13 -2.73279e+08 2145.33 -4.69634e+13 7.70934e+07 -785.594 3.72944e+13 3.94986e+07 15788.8 GPRESSURE: 583 3.34269e+13 -2.73279e+08 2151.5 -4.69634e+13 7.70934e+07 -788.845 3.72944e+13 3.94985e+07 15815 ENERGY: 583 6681.2997 8904.9881 5359.3907 55.7693 -30875.7257 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.19125e-05 0.1875 -229.303 1850.77 20571.9 PRESSURE: 584 3.34269e+13 -2.73279e+08 2145.12 -4.69634e+13 7.70934e+07 -785.581 3.72944e+13 3.94986e+07 15788.1 GPRESSURE: 584 3.34269e+13 -2.73279e+08 2151.28 -4.69634e+13 7.70934e+07 -788.832 3.72944e+13 3.94986e+07 15814.2 ENERGY: 584 6681.3049 8905.0023 5359.3941 55.7719 -30875.7239 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.19125e-06 0.125 -229.303 1642.77 1850.77 PRESSURE: 585 3.34269e+13 -2.73279e+08 2144.93 -4.69634e+13 7.70934e+07 -785.585 3.72944e+13 3.94986e+07 15787.4 GPRESSURE: 585 3.34269e+13 -2.73279e+08 2151.09 -4.69634e+13 7.70934e+07 -788.836 3.72944e+13 3.94986e+07 15813.5 ENERGY: 585 6681.3096 8905.0152 5359.3972 55.7742 -30875.7221 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.97212e-06 0.125 -229.303 1455.56 1642.77 PRESSURE: 586 3.34269e+13 -2.73279e+08 2144.75 -4.69634e+13 7.70934e+07 -785.582 3.72944e+13 3.94986e+07 15786.8 GPRESSURE: 586 3.34269e+13 -2.73279e+08 2150.91 -4.69634e+13 7.70934e+07 -788.832 3.72944e+13 3.94986e+07 15812.9 ENERGY: 586 6681.3139 8905.0267 5359.3999 55.7763 -30875.7204 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.74703e-07 0.0625 1287.08 1455.56 1642.77 PRESSURE: 587 3.34269e+13 -2.73279e+08 2144.91 -4.69634e+13 7.70934e+07 -785.578 3.72944e+13 3.94986e+07 15787.4 GPRESSURE: 587 3.34269e+13 -2.73279e+08 2151.07 -4.69634e+13 7.70934e+07 -788.829 3.72944e+13 3.94986e+07 15813.5 ENERGY: 587 6681.3101 8905.0163 5359.3975 55.7744 -30875.7217 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.77491e-07 0.0625 1287.08 1438.71 1455.56 PRESSURE: 588 3.34269e+13 -2.73279e+08 2144.89 -4.69634e+13 7.70934e+07 -785.574 3.72944e+13 3.94986e+07 15787.3 GPRESSURE: 588 3.34269e+13 -2.73279e+08 2151.05 -4.69634e+13 7.70934e+07 -788.824 3.72944e+13 3.94986e+07 15813.4 ENERGY: 588 6681.3104 8905.0173 5359.3977 55.7746 -30875.7216 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.59742e-07 0.0625 1287.08 1423.55 1438.71 PRESSURE: 589 3.34269e+13 -2.73279e+08 2144.88 -4.69634e+13 7.70934e+07 -785.575 3.72944e+13 3.94986e+07 15787.2 GPRESSURE: 589 3.34269e+13 -2.73279e+08 2151.04 -4.69634e+13 7.70934e+07 -788.825 3.72944e+13 3.94986e+07 15813.4 ENERGY: 589 6681.3108 8905.0183 5359.3979 55.7748 -30875.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.43768e-07 0.0625 1287.08 1409.9 1423.55 PRESSURE: 590 3.34269e+13 -2.73279e+08 2144.86 -4.69634e+13 7.70934e+07 -785.575 3.72944e+13 3.94986e+07 15787.2 GPRESSURE: 590 3.34269e+13 -2.73279e+08 2151.02 -4.69634e+13 7.70934e+07 -788.826 3.72944e+13 3.94986e+07 15813.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 6681.3111 8905.0191 5359.3981 55.7749 -30875.7211 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.73159e-08 0.0625 1397.62 1409.9 1423.55 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 51.4526 PRESSURE: 591 3.34269e+13 -2.73278e+08 2098.15 -4.69634e+13 7.70935e+07 -960.566 3.72944e+13 3.94998e+07 15443.6 GPRESSURE: 591 3.34269e+13 -2.73278e+08 2106.08 -4.69634e+13 7.70935e+07 -963.377 3.72944e+13 3.94997e+07 15471.4 ENERGY: 591 6687.8363 8885.2567 5356.8093 59.0644 -30878.1878 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 592 3.34269e+13 -2.73278e+08 2081.13 -4.69634e+13 7.70937e+07 -1161.27 3.72944e+13 3.95007e+07 15173.9 GPRESSURE: 592 3.34269e+13 -2.73278e+08 2091.04 -4.69634e+13 7.70937e+07 -1163.46 3.72944e+13 3.95007e+07 15204.3 ENERGY: 592 6701.9999 8872.0012 5354.3617 62.3905 -30880.5548 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 593 3.34269e+13 -2.73278e+08 2145.54 -4.69634e+13 7.70944e+07 -1647.82 3.72944e+13 3.9502e+07 14786.7 GPRESSURE: 593 3.34269e+13 -2.73278e+08 2159.93 -4.69634e+13 7.70945e+07 -1648.09 3.72944e+13 3.9502e+07 14825.1 ENERGY: 593 6754.5859 8864.9334 5349.9160 69.0905 -30885.0094 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000484915 48.6875 -281877 -62295.2 363781 PRESSURE: 594 3.34269e+13 -2.73278e+08 2082.02 -4.69634e+13 7.70938e+07 -1224.97 3.72944e+13 3.95009e+07 15106.1 GPRESSURE: 594 3.34269e+13 -2.73278e+08 2092.54 -4.69634e+13 7.70938e+07 -1226.94 3.72944e+13 3.95009e+07 15137.4 ENERGY: 594 6707.6298 8869.3535 5353.6733 63.3680 -30881.2294 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000323276 50.125 -62295.2 484.473 363781 PRESSURE: 595 3.34269e+13 -2.73278e+08 2081.81 -4.69634e+13 7.70938e+07 -1218.48 3.72944e+13 3.95009e+07 15112.6 GPRESSURE: 595 3.34269e+13 -2.73278e+08 2092.27 -4.69634e+13 7.70938e+07 -1220.47 3.72944e+13 3.95009e+07 15143.9 ENERGY: 595 6707.0359 8869.5932 5353.7416 63.2702 -30881.1626 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.72955e-05 1.4375 -62295.2 -5773.29 484.473 PRESSURE: 596 3.34269e+13 -2.73278e+08 2081.91 -4.69634e+13 7.70938e+07 -1221.74 3.72944e+13 3.95009e+07 15109.3 GPRESSURE: 596 3.34269e+13 -2.73278e+08 2092.4 -4.69634e+13 7.70938e+07 -1223.71 3.72944e+13 3.95009e+07 15140.7 ENERGY: 596 6707.3320 8869.4727 5353.7074 63.3191 -30881.1962 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.72955e-06 0.0625 -5773.29 -2643.94 484.473 PRESSURE: 597 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.05 3.72944e+13 3.95009e+07 15109 GPRESSURE: 597 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.03 3.72944e+13 3.95009e+07 15140.3 ENERGY: 597 6707.3617 8869.4607 5353.7040 63.3240 -30881.1996 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.36478e-06 0.1875 -2643.94 -2331.06 484.473 PRESSURE: 598 3.34269e+13 -2.73278e+08 2081.93 -4.69634e+13 7.70938e+07 -1222.35 3.72944e+13 3.95009e+07 15108.7 GPRESSURE: 598 3.34269e+13 -2.73278e+08 2092.42 -4.69634e+13 7.70938e+07 -1224.32 3.72944e+13 3.95009e+07 15140 ENERGY: 598 6707.3884 8869.4499 5353.7009 63.3284 -30881.2024 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.49307e-07 0.125 -2643.94 -2331.06 -2049.48 PRESSURE: 599 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.08 3.72944e+13 3.95009e+07 15109 GPRESSURE: 599 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.05 3.72944e+13 3.95009e+07 15140.3 ENERGY: 599 6707.3643 8869.4596 5353.7037 63.3244 -30881.1999 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.5776e-07 0.125 -2643.94 -2331.06 -2302.9 PRESSURE: 600 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.05 3.72944e+13 3.95009e+07 15109 GPRESSURE: 600 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.03 3.72944e+13 3.95009e+07 15140.3 Info: Benchmark time: 48 CPUs 0.0588182 s/step 0.340383 days/ns 63568 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 6707.3619 8869.4606 5353.7040 63.3240 -30881.1995 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.38606e-07 0.125 -2643.94 -2331.06 -2328.24 PRESSURE: 601 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.05 3.72944e+13 3.95009e+07 15109 GPRESSURE: 601 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.03 3.72944e+13 3.95009e+07 15140.3 ENERGY: 601 6707.3617 8869.4607 5353.7040 63.3240 -30881.1997 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.3669e-07 0.125 -2643.94 -2331.06 -2330.78 PRESSURE: 602 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.05 3.72944e+13 3.95009e+07 15109 GPRESSURE: 602 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.03 3.72944e+13 3.95009e+07 15140.3 ENERGY: 602 6707.3617 8869.4607 5353.7040 63.3240 -30881.1996 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.36499e-07 0.125 -2643.94 -2331.06 -2331.03 PRESSURE: 603 3.34269e+13 -2.73278e+08 2081.92 -4.69634e+13 7.70938e+07 -1222.05 3.72944e+13 3.95009e+07 15109 GPRESSURE: 603 3.34269e+13 -2.73278e+08 2092.41 -4.69634e+13 7.70938e+07 -1224.03 3.72944e+13 3.95009e+07 15140.3 ENERGY: 603 6707.3617 8869.4607 5353.7040 63.3240 -30881.1996 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.1283e-11 0.0625 -2331.06 -2331.06 -2331.03 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 31.6165 PRESSURE: 604 3.34269e+13 -2.73278e+08 2055.91 -4.69634e+13 7.70938e+07 -1252.8 3.72944e+13 3.95005e+07 15072.2 GPRESSURE: 604 3.34269e+13 -2.73278e+08 2064.78 -4.69634e+13 7.70938e+07 -1254.45 3.72944e+13 3.95005e+07 15101.4 ENERGY: 604 6694.2693 8850.6243 5351.4639 63.2232 -30882.2033 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 605 3.34269e+13 -2.73278e+08 2035.86 -4.69634e+13 7.70938e+07 -1302.94 3.72944e+13 3.95001e+07 15052.2 GPRESSURE: 605 3.34269e+13 -2.73278e+08 2043.23 -4.69634e+13 7.70939e+07 -1304.1 3.72944e+13 3.95001e+07 15079.9 ENERGY: 605 6684.3502 8835.2818 5349.3487 63.1535 -30883.2096 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 606 3.34269e+13 -2.73278e+08 2013.51 -4.69634e+13 7.70941e+07 -1470.19 3.72944e+13 3.9499e+07 15066.5 GPRESSURE: 606 3.34269e+13 -2.73278e+08 2018.11 -4.69634e+13 7.70942e+07 -1469.8 3.72944e+13 3.9499e+07 15093.5 ENERGY: 606 6674.6030 8814.7759 5345.4705 63.1071 -30885.2227 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 607 3.34269e+13 -2.73279e+08 2047.71 -4.69634e+13 7.70959e+07 -2165.28 3.72944e+13 3.94961e+07 15376.2 GPRESSURE: 607 3.34269e+13 -2.73279e+08 2047.48 -4.69634e+13 7.7096e+07 -2158.54 3.72944e+13 3.94961e+07 15410.6 ENERGY: 607 6701.1609 8812.3645 5339.0037 63.3836 -30889.2548 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.0011588 56.5 -196786 -69457.8 227496 PRESSURE: 608 3.34269e+13 -2.73279e+08 2011.36 -4.69634e+13 7.70944e+07 -1589.28 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 608 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.79 3.72944e+13 3.94984e+07 15130.7 ENERGY: 608 6675.0884 8809.5432 5343.7418 63.1293 -30886.2043 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000772536 63.4375 -69457.8 -3291.21 227496 PRESSURE: 609 3.34269e+13 -2.73279e+08 2011.94 -4.69634e+13 7.70945e+07 -1632.04 3.72944e+13 3.94983e+07 15118.9 GPRESSURE: 609 3.34269e+13 -2.73279e+08 2014.91 -4.69634e+13 7.70946e+07 -1630.15 3.72944e+13 3.94982e+07 15146.9 ENERGY: 609 6675.9822 8808.5358 5343.2254 63.1421 -30886.5088 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000246591 6.9375 -69457.8 -3291.21 17941.4 PRESSURE: 610 3.34269e+13 -2.73279e+08 2011.41 -4.69634e+13 7.70944e+07 -1594.57 3.72944e+13 3.94984e+07 15105 GPRESSURE: 610 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1593.03 3.72944e+13 3.94984e+07 15132.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 6675.1823 8809.3987 5343.6755 63.1308 -30886.2437 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000195597 6.9375 -69457.8 -3291.21 -605.118 PRESSURE: 611 3.34269e+13 -2.73279e+08 2011.37 -4.69634e+13 7.70944e+07 -1590.03 3.72944e+13 3.94984e+07 15103.3 GPRESSURE: 611 3.34269e+13 -2.73279e+08 2014.72 -4.69634e+13 7.70945e+07 -1588.53 3.72944e+13 3.94984e+07 15131 ENERGY: 611 6675.1012 8809.5226 5343.7324 63.1295 -30886.2096 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000189201 6.9375 -69457.8 -3291.21 -2913.29 PRESSURE: 612 3.34269e+13 -2.73279e+08 2011.37 -4.69634e+13 7.70944e+07 -1589.36 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 612 3.34269e+13 -2.73279e+08 2014.72 -4.69634e+13 7.70945e+07 -1587.86 3.72944e+13 3.94984e+07 15130.7 ENERGY: 612 6675.0896 8809.5411 5343.7408 63.1293 -30886.2045 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000188257 6.9375 -69457.8 -3291.21 -3253.43 PRESSURE: 613 3.34269e+13 -2.73279e+08 2011.37 -4.69634e+13 7.70944e+07 -1589.3 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 613 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.8 3.72944e+13 3.94984e+07 15130.7 ENERGY: 613 6675.0885 8809.5430 5343.7417 63.1293 -30886.2042 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000188163 6.9375 -69457.8 -3291.21 -3287.44 PRESSURE: 614 3.34269e+13 -2.73279e+08 2011.36 -4.69634e+13 7.70944e+07 -1589.29 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 614 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.79 3.72944e+13 3.94984e+07 15130.7 ENERGY: 614 6675.0884 8809.5432 5343.7418 63.1293 -30886.2043 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.04841e-08 0.1875 -3291.21 -3290.84 -3287.44 PRESSURE: 615 3.34269e+13 -2.73279e+08 2011.36 -4.69634e+13 7.70944e+07 -1589.29 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 615 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.79 3.72944e+13 3.94984e+07 15130.7 ENERGY: 615 6675.0884 8809.5432 5343.7418 63.1293 -30886.2044 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.99198e-09 0.0625 -3291.21 -3290.84 -3290.5 PRESSURE: 616 3.34269e+13 -2.73279e+08 2011.36 -4.69634e+13 7.70944e+07 -1589.29 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 616 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.79 3.72944e+13 3.94984e+07 15130.7 ENERGY: 616 6675.0884 8809.5432 5343.7418 63.1293 -30886.2042 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.14277e-09 0.125 -3291.21 -3290.84 -3290.8 PRESSURE: 617 3.34269e+13 -2.73279e+08 2011.37 -4.69634e+13 7.70944e+07 -1589.29 3.72944e+13 3.94984e+07 15103.1 GPRESSURE: 617 3.34269e+13 -2.73279e+08 2014.71 -4.69634e+13 7.70945e+07 -1587.79 3.72944e+13 3.94984e+07 15130.7 ENERGY: 617 6675.0884 8809.5432 5343.7418 63.1293 -30886.2042 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.43569e-11 0.125 -3290.84 -3290.83 -3290.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 64.3533 PRESSURE: 618 3.34269e+13 -2.73278e+08 1783.56 -4.69634e+13 7.70945e+07 -1527.09 3.72944e+13 3.95049e+07 13056.5 GPRESSURE: 618 3.34269e+13 -2.73278e+08 1782.23 -4.69634e+13 7.70946e+07 -1525.04 3.72944e+13 3.95049e+07 13085.3 ENERGY: 618 6637.6217 8763.8549 5337.9354 59.6658 -30889.8109 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 619 3.34269e+13 -2.73274e+08 640.15 -4.69634e+13 7.70989e+07 -2816.29 3.72944e+13 3.95203e+07 8102.51 GPRESSURE: 619 3.34269e+13 -2.73274e+08 634.442 -4.69634e+13 7.7099e+07 -2812.5 3.72944e+13 3.95203e+07 8136.89 ENERGY: 619 6633.1348 8740.4390 5332.8176 56.2033 -30892.7325 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000632995 377.562 -643533 339248 2.33612e+06 PRESSURE: 620 3.34269e+13 -2.73278e+08 1911.52 -4.69634e+13 7.70942e+07 -1444.33 3.72944e+13 3.95023e+07 13869.4 GPRESSURE: 620 3.34269e+13 -2.73278e+08 1911.65 -4.69634e+13 7.70942e+07 -1442.57 3.72944e+13 3.95023e+07 13897.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 6646.1382 8776.0129 5339.7185 60.7732 -30888.7217 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000316498 75.625 -643533 -30924 339248 PRESSURE: 621 3.34269e+13 -2.73278e+08 1901.71 -4.69634e+13 7.70942e+07 -1447.82 3.72944e+13 3.95026e+07 13797.2 GPRESSURE: 621 3.34269e+13 -2.73278e+08 1901.69 -4.69634e+13 7.70942e+07 -1446.04 3.72944e+13 3.95026e+07 13825.2 ENERGY: 621 6645.1383 8774.6947 5339.5371 60.6624 -30888.8340 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000101104 15.1875 -30924 2893.81 339248 PRESSURE: 622 3.34269e+13 -2.73278e+08 1902.71 -4.69634e+13 7.70942e+07 -1447.42 3.72944e+13 3.95025e+07 13804.5 GPRESSURE: 622 3.34269e+13 -2.73278e+08 1902.71 -4.69634e+13 7.70942e+07 -1445.63 3.72944e+13 3.95025e+07 13832.5 ENERGY: 622 6645.2368 8774.8255 5339.5552 60.6735 -30888.8231 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.20044e-05 15.1875 -516.73 2893.81 339248 PRESSURE: 623 3.34269e+13 -2.73278e+08 1901.81 -4.69634e+13 7.70942e+07 -1447.79 3.72944e+13 3.95026e+07 13797.9 GPRESSURE: 623 3.34269e+13 -2.73278e+08 1901.79 -4.69634e+13 7.70942e+07 -1446 3.72944e+13 3.95026e+07 13825.9 ENERGY: 623 6645.1481 8774.7077 5339.5389 60.6636 -30888.8331 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.01104e-06 0.125 -516.73 2552.46 2893.81 PRESSURE: 624 3.34269e+13 -2.73278e+08 1901.89 -4.69634e+13 7.70942e+07 -1447.75 3.72944e+13 3.95026e+07 13798.5 GPRESSURE: 624 3.34269e+13 -2.73278e+08 1901.88 -4.69634e+13 7.70942e+07 -1445.96 3.72944e+13 3.95026e+07 13826.6 ENERGY: 624 6645.1570 8774.7195 5339.5405 60.6646 -30888.8321 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.92097e-07 0.0625 2245.31 2552.46 2893.81 PRESSURE: 625 3.34269e+13 -2.73278e+08 1901.81 -4.69634e+13 7.70942e+07 -1447.78 3.72944e+13 3.95026e+07 13798 GPRESSURE: 625 3.34269e+13 -2.73278e+08 1901.8 -4.69634e+13 7.70942e+07 -1445.99 3.72944e+13 3.95026e+07 13826 ENERGY: 625 6645.1490 8774.7089 5339.5391 60.6637 -30888.8330 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10203e-07 0.0625 2521.75 2552.46 2893.81 PRESSURE: 626 3.34269e+13 -2.73278e+08 1901.81 -4.69634e+13 7.70942e+07 -1447.78 3.72944e+13 3.95026e+07 13797.9 GPRESSURE: 626 3.34269e+13 -2.73278e+08 1901.79 -4.69634e+13 7.70942e+07 -1446 3.72944e+13 3.95026e+07 13825.9 ENERGY: 626 6645.1482 8774.7078 5339.5389 60.6636 -30888.8332 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.02014e-07 0.1875 2549.39 2552.46 2893.81 PRESSURE: 627 3.34269e+13 -2.73278e+08 1901.8 -4.69634e+13 7.70942e+07 -1447.78 3.72944e+13 3.95026e+07 13797.9 GPRESSURE: 627 3.34269e+13 -2.73278e+08 1901.79 -4.69634e+13 7.70942e+07 -1446 3.72944e+13 3.95026e+07 13825.9 ENERGY: 627 6645.1482 8774.7077 5339.5389 60.6636 -30888.8332 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.01195e-07 0.125 2552.16 2552.46 2893.81 PRESSURE: 628 3.34269e+13 -2.73278e+08 1901.8 -4.69634e+13 7.70942e+07 -1447.78 3.72944e+13 3.95026e+07 13797.9 GPRESSURE: 628 3.34269e+13 -2.73278e+08 1901.79 -4.69634e+13 7.70942e+07 -1446 3.72944e+13 3.95026e+07 13825.9 ENERGY: 628 6645.1481 8774.7077 5339.5389 60.6636 -30888.8333 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.01113e-07 0.0625 2552.43 2552.46 2893.81 PRESSURE: 629 3.34269e+13 -2.73278e+08 1901.8 -4.69634e+13 7.70942e+07 -1447.78 3.72944e+13 3.95026e+07 13797.9 GPRESSURE: 629 3.34269e+13 -2.73278e+08 1901.79 -4.69634e+13 7.70942e+07 -1446 3.72944e+13 3.95026e+07 13825.9 ENERGY: 629 6645.1481 8774.7077 5339.5389 60.6636 -30888.8331 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.09933e-12 0.0625 2552.43 2552.46 2552.46 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 47.2751 PRESSURE: 630 3.34269e+13 -2.73278e+08 1996.8 -4.69634e+13 7.70932e+07 -1129.52 3.72944e+13 3.95004e+07 14646.6 GPRESSURE: 630 3.34269e+13 -2.73278e+08 1994.49 -4.69634e+13 7.70933e+07 -1128.37 3.72944e+13 3.95004e+07 14674.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 6619.3624 8748.5778 5337.3087 60.5215 -30889.5752 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 631 3.34269e+13 -2.73278e+08 2060.24 -4.69634e+13 7.70921e+07 -782.555 3.72944e+13 3.94985e+07 15478.8 GPRESSURE: 631 3.34269e+13 -2.73278e+08 2055.76 -4.69634e+13 7.70921e+07 -781.945 3.72944e+13 3.94985e+07 15506.9 ENERGY: 631 6600.1731 8727.5659 5335.1805 60.2919 -30890.2576 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 632 3.34269e+13 -2.73277e+08 2116.02 -4.69634e+13 7.70891e+07 55.8014 3.72944e+13 3.94949e+07 17300.6 GPRESSURE: 632 3.34269e+13 -2.73277e+08 2107.72 -4.69634e+13 7.70892e+07 55.6258 3.72944e+13 3.9495e+07 17333.3 ENERGY: 632 6581.7930 8700.6947 5331.2008 59.4972 -30891.4511 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000542195 81 -242231 -13605.9 470861 PRESSURE: 633 3.34269e+13 -2.73278e+08 2069.8 -4.69634e+13 7.70918e+07 -708.397 3.72944e+13 3.94981e+07 15647.8 GPRESSURE: 633 3.34269e+13 -2.73278e+08 2064.9 -4.69634e+13 7.70919e+07 -707.883 3.72944e+13 3.94981e+07 15676.1 ENERGY: 633 6597.1305 8723.9723 5334.7665 60.2339 -30890.3872 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000216878 23.3125 -242231 -13605.9 32612.4 PRESSURE: 634 3.34269e+13 -2.73278e+08 2063.05 -4.69634e+13 7.7092e+07 -761.697 3.72944e+13 3.94984e+07 15526.6 GPRESSURE: 634 3.34269e+13 -2.73278e+08 2058.45 -4.69634e+13 7.70921e+07 -761.115 3.72944e+13 3.94984e+07 15554.7 ENERGY: 634 6599.2829 8726.5259 5335.0627 60.2759 -30890.2946 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000190986 23.3125 -242231 -13605.9 -525.135 PRESSURE: 635 3.34269e+13 -2.73278e+08 2061.22 -4.69634e+13 7.70921e+07 -775.366 3.72944e+13 3.94984e+07 15495.3 GPRESSURE: 635 3.34269e+13 -2.73278e+08 2056.7 -4.69634e+13 7.70921e+07 -774.766 3.72944e+13 3.94984e+07 15523.4 ENERGY: 635 6599.8633 8727.2049 5335.1398 60.2864 -30890.2709 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.02543e-05 0.0625 -13605.9 -9091.28 -525.135 PRESSURE: 636 3.34269e+13 -2.73278e+08 2061.67 -4.69634e+13 7.7092e+07 -771.993 3.72944e+13 3.94984e+07 15503 GPRESSURE: 636 3.34269e+13 -2.73278e+08 2057.13 -4.69634e+13 7.70921e+07 -771.397 3.72944e+13 3.94984e+07 15531.1 ENERGY: 636 6599.7191 8727.0366 5335.1207 60.2838 -30890.2767 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.71336e-06 0.0625 -9091.28 -6976.05 -525.135 PRESSURE: 637 3.34269e+13 -2.73278e+08 2061.92 -4.69634e+13 7.7092e+07 -770.151 3.72944e+13 3.94984e+07 15507.2 GPRESSURE: 637 3.34269e+13 -2.73278e+08 2057.36 -4.69634e+13 7.70921e+07 -769.558 3.72944e+13 3.94984e+07 15535.4 ENERGY: 637 6599.6400 8726.9442 5335.1103 60.2824 -30890.2797 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.05495e-06 0.0625 -6976.05 -5813.03 -525.135 PRESSURE: 638 3.34269e+13 -2.73278e+08 2062.15 -4.69634e+13 7.7092e+07 -768.888 3.72944e+13 3.94984e+07 15509.9 GPRESSURE: 638 3.34269e+13 -2.73278e+08 2057.59 -4.69634e+13 7.70921e+07 -768.296 3.72944e+13 3.94984e+07 15538.1 ENERGY: 638 6599.5901 8726.8858 5335.1036 60.2815 -30890.2816 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.14328e-06 0.125 -5813.03 -5077.8 -525.135 PRESSURE: 639 3.34269e+13 -2.73278e+08 2062.18 -4.69634e+13 7.7092e+07 -768.253 3.72944e+13 3.94984e+07 15511.6 GPRESSURE: 639 3.34269e+13 -2.73278e+08 2057.61 -4.69634e+13 7.70921e+07 -767.662 3.72944e+13 3.94984e+07 15539.8 ENERGY: 639 6599.5593 8726.8497 5335.0995 60.2809 -30890.2831 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.32963e-07 0.0625 -5813.03 -5077.8 -4622.68 PRESSURE: 640 3.34269e+13 -2.73278e+08 2062.09 -4.69634e+13 7.7092e+07 -768.895 3.72944e+13 3.94984e+07 15510.1 GPRESSURE: 640 3.34269e+13 -2.73278e+08 2057.53 -4.69634e+13 7.70921e+07 -768.303 3.72944e+13 3.94984e+07 15538.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 6599.5871 8726.8822 5335.1032 60.2814 -30890.2822 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.56702e-07 0.0625 -5077.8 -5032.29 -4622.68 PRESSURE: 641 3.34269e+13 -2.73278e+08 2062.1 -4.69634e+13 7.7092e+07 -768.828 3.72944e+13 3.94984e+07 15510.2 GPRESSURE: 641 3.34269e+13 -2.73278e+08 2057.54 -4.69634e+13 7.70921e+07 -768.236 3.72944e+13 3.94984e+07 15538.4 ENERGY: 641 6599.5843 8726.8790 5335.1029 60.2814 -30890.2824 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.77734e-08 0.125 -5077.8 -5032.29 -4991.32 PRESSURE: 642 3.34269e+13 -2.73278e+08 2062.09 -4.69634e+13 7.7092e+07 -768.888 3.72944e+13 3.94984e+07 15510.1 GPRESSURE: 642 3.34269e+13 -2.73278e+08 2057.53 -4.69634e+13 7.70921e+07 -768.297 3.72944e+13 3.94984e+07 15538.3 ENERGY: 642 6599.5868 8726.8819 5335.1032 60.2814 -30890.2825 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.88805e-08 0.125 -5077.8 -5032.29 -5028.19 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 42.2939 PRESSURE: 643 3.34269e+13 -2.73278e+08 2172.93 -4.69634e+13 7.70931e+07 -1308.39 3.72944e+13 3.94996e+07 15053.4 GPRESSURE: 643 3.34269e+13 -2.73278e+08 2166.34 -4.69634e+13 7.70932e+07 -1307.23 3.72944e+13 3.94996e+07 15080 ENERGY: 643 6601.5607 8708.1535 5332.9700 59.6005 -30891.9723 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 644 3.34269e+13 -2.73278e+08 2205.35 -4.69634e+13 7.70939e+07 -1763.35 3.72944e+13 3.95009e+07 14578.4 GPRESSURE: 644 3.34269e+13 -2.73278e+08 2196.7 -4.69634e+13 7.7094e+07 -1761.65 3.72944e+13 3.95009e+07 14604.1 ENERGY: 644 6607.2093 8692.5679 5330.9513 58.9810 -30893.6590 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 645 3.34269e+13 -2.73278e+08 2067.48 -4.69634e+13 7.70951e+07 -2495.16 3.72944e+13 3.95038e+07 13477.1 GPRESSURE: 645 3.34269e+13 -2.73278e+08 2054.65 -4.69634e+13 7.70952e+07 -2492.39 3.72944e+13 3.95038e+07 13502.8 ENERGY: 645 6629.5664 8670.8681 5327.2468 57.9243 -30897.0342 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 646 3.34269e+13 -2.73275e+08 937.599 -4.69634e+13 7.70964e+07 -3518.43 3.72944e+13 3.95132e+07 9983.72 GPRESSURE: 646 3.34269e+13 -2.73275e+08 916.601 -4.69634e+13 7.70965e+07 -3513.52 3.72944e+13 3.95133e+07 10018.1 ENERGY: 646 6719.7629 8665.8912 5321.0917 56.5230 -30903.9297 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00105086 284.25 -132495 130156 703278 PRESSURE: 647 3.34269e+13 -2.73278e+08 2168.66 -4.69634e+13 7.70946e+07 -2155.58 3.72944e+13 3.95022e+07 14058.6 GPRESSURE: 647 3.34269e+13 -2.73278e+08 2157.92 -4.69634e+13 7.70946e+07 -2153.34 3.72944e+13 3.95023e+07 14084 ENERGY: 647 6616.5831 8680.0899 5329.0370 58.4203 -30895.3516 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000350286 11.75 -132495 325.766 130156 PRESSURE: 648 3.34269e+13 -2.73278e+08 2175.3 -4.69634e+13 7.70945e+07 -2118.82 3.72944e+13 3.95021e+07 14113.2 GPRESSURE: 648 3.34269e+13 -2.73278e+08 2164.76 -4.69634e+13 7.70946e+07 -2116.63 3.72944e+13 3.95021e+07 14138.6 ENERGY: 648 6615.4783 8681.1943 5329.2234 58.4737 -30895.1819 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000192012 11.5625 -12801.4 325.766 130156 PRESSURE: 649 3.34269e+13 -2.73278e+08 2169.36 -4.69634e+13 7.70946e+07 -2151.92 3.72944e+13 3.95022e+07 14064.1 GPRESSURE: 649 3.34269e+13 -2.73278e+08 2158.64 -4.69634e+13 7.70946e+07 -2149.69 3.72944e+13 3.95023e+07 14089.5 ENERGY: 649 6616.4709 8680.1989 5329.0556 58.4256 -30895.3346 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.7586e-05 0.1875 -12801.4 -985.993 325.766 PRESSURE: 650 3.34269e+13 -2.73278e+08 2169.01 -4.69634e+13 7.70946e+07 -2153.75 3.72944e+13 3.95022e+07 14061.4 GPRESSURE: 650 3.34269e+13 -2.73278e+08 2158.28 -4.69634e+13 7.70946e+07 -2151.51 3.72944e+13 3.95023e+07 14086.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 6616.5270 8680.1444 5329.0463 58.4230 -30895.3430 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.67067e-05 0.1875 -12801.4 -985.993 -330.091 PRESSURE: 651 3.34269e+13 -2.73278e+08 2169.33 -4.69634e+13 7.70946e+07 -2152.11 3.72944e+13 3.95022e+07 14063.8 GPRESSURE: 651 3.34269e+13 -2.73278e+08 2158.6 -4.69634e+13 7.70946e+07 -2149.87 3.72944e+13 3.95023e+07 14089.2 ENERGY: 651 6616.4765 8680.1935 5329.0547 58.4254 -30895.3352 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.79302e-07 0.125 -985.993 -920.401 -330.091 PRESSURE: 652 3.34269e+13 -2.73278e+08 2169.3 -4.69634e+13 7.70946e+07 -2152.27 3.72944e+13 3.95022e+07 14063.6 GPRESSURE: 652 3.34269e+13 -2.73278e+08 2158.57 -4.69634e+13 7.70946e+07 -2150.04 3.72944e+13 3.95023e+07 14089 ENERGY: 652 6616.4816 8680.1885 5329.0538 58.4251 -30895.3361 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.67067e-07 0.125 -985.993 -920.401 -861.365 PRESSURE: 653 3.34269e+13 -2.73278e+08 2169.32 -4.69634e+13 7.70946e+07 -2152.12 3.72944e+13 3.95022e+07 14063.8 GPRESSURE: 653 3.34269e+13 -2.73278e+08 2158.6 -4.69634e+13 7.70946e+07 -2149.89 3.72944e+13 3.95023e+07 14089.2 ENERGY: 653 6616.4770 8680.1930 5329.0546 58.4254 -30895.3357 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.91372e-08 0.125 -920.401 -914.496 -861.365 PRESSURE: 654 3.34269e+13 -2.73278e+08 2169.32 -4.69634e+13 7.70946e+07 -2152.14 3.72944e+13 3.95022e+07 14063.8 GPRESSURE: 654 3.34269e+13 -2.73278e+08 2158.59 -4.69634e+13 7.70946e+07 -2149.91 3.72944e+13 3.95023e+07 14089.2 ENERGY: 654 6616.4775 8680.1925 5329.0545 58.4253 -30895.3354 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.50361e-08 0.0625 -920.401 -914.496 -909.184 PRESSURE: 655 3.34269e+13 -2.73278e+08 2169.32 -4.69634e+13 7.70946e+07 -2152.13 3.72944e+13 3.95022e+07 14063.8 GPRESSURE: 655 3.34269e+13 -2.73278e+08 2158.6 -4.69634e+13 7.70946e+07 -2149.89 3.72944e+13 3.95023e+07 14089.2 ENERGY: 655 6616.4771 8680.1929 5329.0546 58.4254 -30895.3355 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.62596e-09 0.0625 -920.401 -914.496 -913.964 PRESSURE: 656 3.34269e+13 -2.73278e+08 2169.32 -4.69634e+13 7.70946e+07 -2152.13 3.72944e+13 3.95022e+07 14063.8 GPRESSURE: 656 3.34269e+13 -2.73278e+08 2158.6 -4.69634e+13 7.70946e+07 -2149.89 3.72944e+13 3.95023e+07 14089.2 ENERGY: 656 6616.4770 8680.1930 5329.0546 58.4254 -30895.3356 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.98494e-09 0.0625 -920.401 -914.496 -914.443 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 78.8287 PRESSURE: 657 3.34269e+13 -2.73279e+08 2077.01 -4.69634e+13 7.70942e+07 -2157.25 3.72944e+13 3.94971e+07 15027.1 GPRESSURE: 657 3.34269e+13 -2.73279e+08 2063.1 -4.69634e+13 7.70942e+07 -2154.38 3.72944e+13 3.94971e+07 15050 ENERGY: 657 6623.1043 8651.7273 5325.7462 63.7231 -30899.9948 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 658 3.34269e+13 -2.73278e+08 1657.77 -4.69634e+13 7.70939e+07 -2218.07 3.72944e+13 3.94936e+07 15521.6 GPRESSURE: 658 3.34269e+13 -2.73278e+08 1641.45 -4.69634e+13 7.70939e+07 -2214.18 3.72944e+13 3.94937e+07 15547.3 ENERGY: 658 6659.5995 8648.6250 5323.1172 69.2769 -30904.3350 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000588172 110.25 -788287 36659 701223 PRESSURE: 659 3.34269e+13 -2.73279e+08 2102.29 -4.69634e+13 7.70942e+07 -2149.98 3.72944e+13 3.94975e+07 14960 GPRESSURE: 659 3.34269e+13 -2.73279e+08 2088.66 -4.69634e+13 7.70943e+07 -2147.19 3.72944e+13 3.94976e+07 14982.9 ENERGY: 659 6621.0936 8653.4412 5326.0436 63.1807 -30899.5447 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000294086 103.812 -788287 -35316.4 36659 PRESSURE: 660 3.34269e+13 -2.73279e+08 2090.72 -4.69634e+13 7.70942e+07 -2153.32 3.72944e+13 3.94973e+07 14992.2 GPRESSURE: 660 3.34269e+13 -2.73279e+08 2076.96 -4.69634e+13 7.70943e+07 -2150.49 3.72944e+13 3.94974e+07 15015.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 6622.0048 8652.6013 5325.9025 63.4362 -30899.7569 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.94086e-05 0.3125 -35316.4 -1173.87 36659 PRESSURE: 661 3.34269e+13 -2.73279e+08 2089.37 -4.69634e+13 7.70942e+07 -2153.7 3.72944e+13 3.94973e+07 14995.8 GPRESSURE: 661 3.34269e+13 -2.73279e+08 2075.6 -4.69634e+13 7.70943e+07 -2150.87 3.72944e+13 3.94973e+07 15018.6 ENERGY: 661 6622.1110 8652.5107 5325.8868 63.4648 -30899.7809 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.54236e-05 0.25 -35316.4 -1173.87 2628.72 PRESSURE: 662 3.34269e+13 -2.73279e+08 2090.59 -4.69634e+13 7.70942e+07 -2153.36 3.72944e+13 3.94973e+07 14992.6 GPRESSURE: 662 3.34269e+13 -2.73279e+08 2076.82 -4.69634e+13 7.70943e+07 -2150.52 3.72944e+13 3.94974e+07 15015.4 ENERGY: 662 6622.0154 8652.5922 5325.9009 63.4390 -30899.7592 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.40251e-05 0.25 -35316.4 -1173.87 -793.404 PRESSURE: 663 3.34269e+13 -2.73279e+08 2090.71 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.2 GPRESSURE: 663 3.34269e+13 -2.73279e+08 2076.95 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.1 ENERGY: 663 6622.0059 8652.6004 5325.9023 63.4365 -30899.7577 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.55389e-07 0.0625 -1173.87 -1135.82 -793.404 PRESSURE: 664 3.34269e+13 -2.73279e+08 2090.7 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.3 GPRESSURE: 664 3.34269e+13 -2.73279e+08 2076.94 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.1 ENERGY: 664 6622.0068 8652.5996 5325.9022 63.4367 -30899.7576 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.3985e-07 0.125 -1135.82 -1101.58 -793.404 PRESSURE: 665 3.34269e+13 -2.73279e+08 2090.68 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.3 GPRESSURE: 665 3.34269e+13 -2.73279e+08 2076.92 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.2 ENERGY: 665 6622.0077 8652.5989 5325.9021 63.4369 -30899.7581 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.65716e-08 0.0625 -1135.82 -1101.58 -1070.76 PRESSURE: 666 3.34269e+13 -2.73279e+08 2090.7 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.3 GPRESSURE: 666 3.34269e+13 -2.73279e+08 2076.93 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.1 ENERGY: 666 6622.0069 8652.5995 5325.9022 63.4367 -30899.7580 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.52437e-08 0.0625 -1135.82 -1101.58 -1098.5 PRESSURE: 667 3.34269e+13 -2.73279e+08 2090.69 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.3 GPRESSURE: 667 3.34269e+13 -2.73279e+08 2076.93 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.1 ENERGY: 667 6622.0069 8652.5996 5325.9022 63.4367 -30899.7577 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.41109e-08 0.0625 -1135.82 -1101.58 -1101.27 PRESSURE: 668 3.34269e+13 -2.73279e+08 2090.7 -4.69634e+13 7.70942e+07 -2153.33 3.72944e+13 3.94973e+07 14992.3 GPRESSURE: 668 3.34269e+13 -2.73279e+08 2076.93 -4.69634e+13 7.70943e+07 -2150.5 3.72944e+13 3.94974e+07 15015.1 ENERGY: 668 6622.0069 8652.5996 5325.9022 63.4367 -30899.7576 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.39976e-08 0.125 -1135.82 -1101.58 -1101.55 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 73.1244 PRESSURE: 669 3.34269e+13 -2.73278e+08 1860.43 -4.69634e+13 7.70925e+07 -1504.46 3.72944e+13 3.94992e+07 14211.7 GPRESSURE: 669 3.34269e+13 -2.73278e+08 1847.23 -4.69634e+13 7.70925e+07 -1501.69 3.72944e+13 3.94992e+07 14233.1 ENERGY: 669 6604.6831 8629.8891 5323.6813 64.4222 -30903.5676 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 670 3.34269e+13 -2.73278e+08 1614.92 -4.69634e+13 7.70915e+07 -1097.42 3.72944e+13 3.95004e+07 13665.6 GPRESSURE: 670 3.34269e+13 -2.73278e+08 1602.51 -4.69634e+13 7.70915e+07 -1094.53 3.72944e+13 3.95004e+07 13686.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 6595.8413 8614.2007 5321.6149 65.5466 -30907.3867 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 671 3.34269e+13 -2.73277e+08 1118.85 -4.69634e+13 7.7091e+07 -755.022 3.72944e+13 3.95015e+07 12970.4 GPRESSURE: 671 3.34269e+13 -2.73277e+08 1108.76 -4.69634e+13 7.7091e+07 -751.546 3.72944e+13 3.95015e+07 12995.2 ENERGY: 671 6602.7377 8603.7804 5317.9453 68.2251 -30915.1875 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000456454 109.125 -268969 82283.2 603754 PRESSURE: 672 3.34269e+13 -2.73278e+08 1675.77 -4.69634e+13 7.70917e+07 -1179.33 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 672 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.49 3.72944e+13 3.95002e+07 13804.1 ENERGY: 672 6597.2335 8617.3826 5322.1051 65.2592 -30906.4521 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000152151 14.8125 -268969 3998.05 82283.2 PRESSURE: 673 3.34269e+13 -2.73278e+08 1694.53 -4.69634e+13 7.70917e+07 -1206.78 3.72944e+13 3.95e+07 13821.1 GPRESSURE: 673 3.34269e+13 -2.73278e+08 1681.84 -4.69634e+13 7.70918e+07 -1203.95 3.72944e+13 3.95001e+07 13842.2 ENERGY: 673 6597.7642 8618.4527 5322.2587 65.1719 -30906.1623 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.86409e-05 1.6875 -21108.2 3998.05 82283.2 PRESSURE: 674 3.34269e+13 -2.73278e+08 1677.65 -4.69634e+13 7.70917e+07 -1182.03 3.72944e+13 3.95001e+07 13786.7 GPRESSURE: 674 3.34269e+13 -2.73278e+08 1665.02 -4.69634e+13 7.70917e+07 -1179.19 3.72944e+13 3.95001e+07 13807.9 ENERGY: 674 6597.2844 8617.4878 5322.1204 65.2504 -30906.4230 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.82899e-05 1.6875 1506.18 3998.05 82283.2 PRESSURE: 675 3.34269e+13 -2.73278e+08 1675.96 -4.69634e+13 7.70917e+07 -1179.58 3.72944e+13 3.95001e+07 13783.3 GPRESSURE: 675 3.34269e+13 -2.73278e+08 1663.33 -4.69634e+13 7.70917e+07 -1176.74 3.72944e+13 3.95002e+07 13804.5 ENERGY: 675 6597.2385 8617.3931 5322.1066 65.2583 -30906.4490 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.72548e-05 1.6875 3749.04 3998.05 82283.2 PRESSURE: 676 3.34269e+13 -2.73278e+08 1675.79 -4.69634e+13 7.70917e+07 -1179.36 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 676 3.34269e+13 -2.73278e+08 1663.17 -4.69634e+13 7.70917e+07 -1176.52 3.72944e+13 3.95002e+07 13804.1 ENERGY: 676 6597.2340 8617.3837 5322.1052 65.2591 -30906.4519 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.71513e-05 1.6875 3973.15 3998.05 82283.2 PRESSURE: 677 3.34269e+13 -2.73278e+08 1675.78 -4.69634e+13 7.70917e+07 -1179.34 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 677 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.49 3.72944e+13 3.95002e+07 13804.1 ENERGY: 677 6597.2335 8617.3827 5322.1051 65.2592 -30906.4522 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.15012e-08 0.25 3973.15 3995.56 3998.05 PRESSURE: 678 3.34269e+13 -2.73278e+08 1675.77 -4.69634e+13 7.70917e+07 -1179.34 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 678 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.5 3.72944e+13 3.95002e+07 13804.1 ENERGY: 678 6597.2336 8617.3828 5322.1051 65.2592 -30906.4518 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.18522e-09 0.0625 3993.32 3995.56 3998.05 PRESSURE: 679 3.34269e+13 -2.73278e+08 1675.77 -4.69634e+13 7.70917e+07 -1179.34 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 679 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.49 3.72944e+13 3.95002e+07 13804.1 ENERGY: 679 6597.2335 8617.3828 5322.1051 65.2592 -30906.4520 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.25363e-09 0.0625 3995.34 3995.56 3998.05 PRESSURE: 680 3.34269e+13 -2.73278e+08 1675.77 -4.69634e+13 7.70917e+07 -1179.34 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 680 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.49 3.72944e+13 3.95002e+07 13804.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 6597.2335 8617.3827 5322.1051 65.2592 -30906.4521 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.03511e-10 0.0625 3995.34 3995.54 3995.56 PRESSURE: 681 3.34269e+13 -2.73278e+08 1675.77 -4.69634e+13 7.70917e+07 -1179.34 3.72944e+13 3.95001e+07 13782.9 GPRESSURE: 681 3.34269e+13 -2.73278e+08 1663.15 -4.69634e+13 7.70917e+07 -1176.49 3.72944e+13 3.95002e+07 13804.1 ENERGY: 681 6597.2335 8617.3828 5322.1051 65.2592 -30906.4522 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.31595e-11 0.0625 3995.34 3995.51 3995.54 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 51.3057 PRESSURE: 682 3.34269e+13 -2.73279e+08 1865 -4.69634e+13 7.70932e+07 -1514.95 3.72944e+13 3.95016e+07 13396.8 GPRESSURE: 682 3.34269e+13 -2.73279e+08 1854.57 -4.69634e+13 7.70932e+07 -1512.2 3.72944e+13 3.95016e+07 13416.7 ENERGY: 682 6579.8291 8598.2878 5319.6410 61.0653 -30908.8476 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 683 3.34269e+13 -2.73279e+08 1930.27 -4.69634e+13 7.70942e+07 -1686.19 3.72944e+13 3.95029e+07 13047.2 GPRESSURE: 683 3.34269e+13 -2.73279e+08 1922.16 -4.69634e+13 7.70942e+07 -1683.46 3.72944e+13 3.95029e+07 13066.6 ENERGY: 683 6568.7805 8584.2612 5317.2850 57.2090 -30911.2660 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 684 3.34269e+13 -2.73278e+08 1791.5 -4.69634e+13 7.70953e+07 -1693.27 3.72944e+13 3.95056e+07 12335.6 GPRESSURE: 684 3.34269e+13 -2.73278e+08 1788.43 -4.69634e+13 7.70954e+07 -1690.43 3.72944e+13 3.95056e+07 12356.7 ENERGY: 684 6566.8080 8571.3073 5312.9679 50.4688 -30916.2195 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000509346 55.8125 -248830 -27589.9 346250 PRESSURE: 685 3.34269e+13 -2.73279e+08 1931.27 -4.69634e+13 7.70944e+07 -1704.97 3.72944e+13 3.95031e+07 12978.4 GPRESSURE: 685 3.34269e+13 -2.73279e+08 1923.64 -4.69634e+13 7.70944e+07 -1702.24 3.72944e+13 3.95032e+07 12997.8 ENERGY: 685 6567.3547 8582.0622 5316.8283 56.4773 -30911.7545 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000339564 56.0625 -27589.9 13098.6 346250 PRESSURE: 686 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.46 3.72944e+13 3.95031e+07 13000.4 GPRESSURE: 686 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.73 3.72944e+13 3.95031e+07 13019.8 ENERGY: 686 6567.7822 8582.7441 5316.9739 56.7101 -30911.5986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.39564e-05 0.375 -27589.9 179.712 13098.6 PRESSURE: 687 3.34269e+13 -2.73279e+08 1931.34 -4.69634e+13 7.70943e+07 -1698.24 3.72944e+13 3.9503e+07 13005.1 GPRESSURE: 687 3.34269e+13 -2.73279e+08 1923.52 -4.69634e+13 7.70943e+07 -1695.5 3.72944e+13 3.95031e+07 13024.5 ENERGY: 687 6567.8765 8582.8916 5317.0049 56.7597 -30911.5649 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.31777e-05 0.125 -2576.14 179.712 13098.6 PRESSURE: 688 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.34 3.72944e+13 3.95031e+07 13000.9 GPRESSURE: 688 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.61 3.72944e+13 3.95031e+07 13020.3 ENERGY: 688 6567.7915 8582.7588 5316.9770 56.7150 -30911.5946 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10999e-05 0.125 -95.6907 179.712 13098.6 PRESSURE: 689 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.45 3.72944e+13 3.95031e+07 13000.5 GPRESSURE: 689 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.72 3.72944e+13 3.95031e+07 13019.8 ENERGY: 689 6567.7831 8582.7456 5316.9742 56.7106 -30911.5978 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.30874e-07 0.0625 -95.6907 152.174 179.712 PRESSURE: 690 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.44 3.72944e+13 3.95031e+07 13000.5 GPRESSURE: 690 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.7 3.72944e+13 3.95031e+07 13019.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 6567.7840 8582.7469 5316.9745 56.7110 -30911.5976 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.07786e-07 0.0625 -95.6907 127.388 152.174 PRESSURE: 691 3.34269e+13 -2.73279e+08 1931.36 -4.69634e+13 7.70943e+07 -1699.43 3.72944e+13 3.95031e+07 13000.6 GPRESSURE: 691 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.69 3.72944e+13 3.95031e+07 13019.9 ENERGY: 691 6567.7847 8582.7481 5316.9748 56.7114 -30911.5972 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.87008e-07 0.0625 -95.6907 105.082 127.388 PRESSURE: 692 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.42 3.72944e+13 3.95031e+07 13000.6 GPRESSURE: 692 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.69 3.72944e+13 3.95031e+07 13020 ENERGY: 692 6567.7854 8582.7492 5316.9750 56.7118 -30911.5970 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.68307e-07 0.125 -95.6907 85.0052 105.082 PRESSURE: 693 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.42 3.72944e+13 3.95031e+07 13000.6 GPRESSURE: 693 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.69 3.72944e+13 3.95031e+07 13020 ENERGY: 693 6567.7860 8582.7501 5316.9752 56.7121 -30911.5967 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.51476e-07 0.125 -95.6907 66.9348 85.0052 PRESSURE: 694 3.34269e+13 -2.73279e+08 1931.37 -4.69634e+13 7.70943e+07 -1699.41 3.72944e+13 3.95031e+07 13000.7 GPRESSURE: 694 3.34269e+13 -2.73279e+08 1923.58 -4.69634e+13 7.70944e+07 -1696.68 3.72944e+13 3.95031e+07 13020 ENERGY: 694 6567.7866 8582.7510 5316.9754 56.7124 -30911.5965 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.87805e-08 0.0625 50.6717 66.9348 85.0052 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 108.275 PRESSURE: 695 3.34269e+13 -2.7328e+08 2254.62 -4.69634e+13 7.70942e+07 -1623.56 3.72944e+13 3.94983e+07 14693.6 GPRESSURE: 695 3.34269e+13 -2.7328e+08 2249.87 -4.69634e+13 7.70942e+07 -1620.49 3.72944e+13 3.94984e+07 14712.5 ENERGY: 695 6570.4831 8569.9684 5314.7419 55.7636 -30913.6329 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 696 3.34269e+13 -2.7328e+08 2366.77 -4.69634e+13 7.70957e+07 -2063.67 3.72944e+13 3.94947e+07 16026.7 GPRESSURE: 696 3.34269e+13 -2.7328e+08 2365.32 -4.69634e+13 7.70958e+07 -2060.09 3.72944e+13 3.94948e+07 16046.7 ENERGY: 696 6588.1466 8568.2290 5312.6843 54.8291 -30915.5036 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000292809 80 -1.08275e+06 -70138 742256 PRESSURE: 697 3.34269e+13 -2.7328e+08 2273.81 -4.69634e+13 7.70943e+07 -1644.63 3.72944e+13 3.94979e+07 14834 GPRESSURE: 697 3.34269e+13 -2.7328e+08 2269.38 -4.69634e+13 7.70943e+07 -1641.52 3.72944e+13 3.9498e+07 14852.9 ENERGY: 697 6571.5561 8569.2982 5314.5282 55.6695 -30913.8257 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000146405 50.4375 -70138 15298.9 742256 PRESSURE: 698 3.34269e+13 -2.7328e+08 2270.69 -4.69634e+13 7.70943e+07 -1640.71 3.72944e+13 3.9498e+07 14810.4 GPRESSURE: 698 3.34269e+13 -2.7328e+08 2266.2 -4.69634e+13 7.70943e+07 -1637.61 3.72944e+13 3.9498e+07 14829.4 ENERGY: 698 6571.3638 8569.4039 5314.5642 55.6854 -30913.7933 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000134243 50.4375 950.176 15298.9 742256 PRESSURE: 699 3.34269e+13 -2.7328e+08 2273.22 -4.69634e+13 7.70943e+07 -1643.86 3.72944e+13 3.9498e+07 14829.5 GPRESSURE: 699 3.34269e+13 -2.7328e+08 2268.78 -4.69634e+13 7.70943e+07 -1640.75 3.72944e+13 3.9498e+07 14848.5 ENERGY: 699 6571.5194 8569.3179 5314.5350 55.6725 -30913.8198 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.47869e-06 0.0625 950.176 12593.1 15298.9 PRESSURE: 700 3.34269e+13 -2.7328e+08 2272.85 -4.69634e+13 7.70943e+07 -1643.43 3.72944e+13 3.9498e+07 14826.8 GPRESSURE: 700 3.34269e+13 -2.7328e+08 2268.41 -4.69634e+13 7.70943e+07 -1640.32 3.72944e+13 3.9498e+07 14845.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 6571.4968 8569.3302 5314.5392 55.6744 -30913.8161 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.01069e-06 0.125 950.176 10916.4 12593.1 PRESSURE: 701 3.34269e+13 -2.7328e+08 2272.64 -4.69634e+13 7.70943e+07 -1643.15 3.72944e+13 3.9498e+07 14825.2 GPRESSURE: 701 3.34269e+13 -2.7328e+08 2268.19 -4.69634e+13 7.70943e+07 -1640.05 3.72944e+13 3.9498e+07 14844.1 ENERGY: 701 6571.4834 8569.3375 5314.5417 55.6755 -30913.8142 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.72082e-06 0.125 950.176 9920.71 10916.4 PRESSURE: 702 3.34269e+13 -2.7328e+08 2272.44 -4.69634e+13 7.70943e+07 -1642.91 3.72944e+13 3.9498e+07 14823.7 GPRESSURE: 702 3.34269e+13 -2.7328e+08 2267.99 -4.69634e+13 7.70943e+07 -1639.8 3.72944e+13 3.9498e+07 14842.6 ENERGY: 702 6571.4714 8569.3441 5314.5439 55.6765 -30913.8121 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.26956e-07 0.125 9024.42 9920.71 10916.4 PRESSURE: 703 3.34269e+13 -2.7328e+08 2272.62 -4.69634e+13 7.70943e+07 -1643.13 3.72944e+13 3.9498e+07 14825 GPRESSURE: 703 3.34269e+13 -2.7328e+08 2268.17 -4.69634e+13 7.70943e+07 -1640.02 3.72944e+13 3.9498e+07 14843.9 ENERGY: 703 6571.4822 8569.3381 5314.5419 55.6756 -30913.8137 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.8757e-07 0.1875 9831.09 9920.71 10916.4 PRESSURE: 704 3.34269e+13 -2.7328e+08 2272.71 -4.69634e+13 7.70943e+07 -1643.07 3.72944e+13 3.9498e+07 14825.1 GPRESSURE: 704 3.34269e+13 -2.7328e+08 2268.26 -4.69634e+13 7.70943e+07 -1639.96 3.72944e+13 3.9498e+07 14844.1 ENERGY: 704 6571.4833 8569.3376 5314.5417 55.6755 -30913.8138 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.73631e-07 0.125 9911.75 9920.71 10916.4 PRESSURE: 705 3.34269e+13 -2.7328e+08 2272.64 -4.69634e+13 7.70943e+07 -1643.15 3.72944e+13 3.9498e+07 14825.2 GPRESSURE: 705 3.34269e+13 -2.7328e+08 2268.19 -4.69634e+13 7.70943e+07 -1640.04 3.72944e+13 3.9498e+07 14844.1 ENERGY: 705 6571.4834 8569.3375 5314.5417 55.6755 -30913.8142 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.72237e-07 0.0625 9919.81 9920.71 10916.4 PRESSURE: 706 3.34269e+13 -2.7328e+08 2272.64 -4.69634e+13 7.70943e+07 -1643.15 3.72944e+13 3.9498e+07 14825.2 GPRESSURE: 706 3.34269e+13 -2.7328e+08 2268.19 -4.69634e+13 7.70943e+07 -1640.04 3.72944e+13 3.9498e+07 14844.1 ENERGY: 706 6571.4834 8569.3375 5314.5417 55.6755 -30913.8142 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.72098e-07 0.0625 9920.62 9920.71 10916.4 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 37.2555 PRESSURE: 707 3.34269e+13 -2.73279e+08 2194.99 -4.69634e+13 7.70935e+07 -1538.57 3.72944e+13 3.94986e+07 14687.6 GPRESSURE: 707 3.34269e+13 -2.73279e+08 2190.62 -4.69634e+13 7.70935e+07 -1535.29 3.72944e+13 3.94986e+07 14705.4 ENERGY: 707 6573.0679 8558.3744 5314.0315 57.7967 -30914.8607 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 708 3.34269e+13 -2.73279e+08 2102.91 -4.69634e+13 7.70928e+07 -1431.06 3.72944e+13 3.9499e+07 14600.4 GPRESSURE: 708 3.34269e+13 -2.73279e+08 2098.65 -4.69634e+13 7.70928e+07 -1427.57 3.72944e+13 3.9499e+07 14617.2 ENERGY: 708 6576.5964 8548.3249 5313.5373 60.0475 -30915.9156 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 709 3.34269e+13 -2.73278e+08 1866.62 -4.69634e+13 7.70913e+07 -1183.68 3.72944e+13 3.94994e+07 14568.2 GPRESSURE: 709 3.34269e+13 -2.73278e+08 1862.68 -4.69634e+13 7.70912e+07 -1179.64 3.72944e+13 3.94994e+07 14583.3 ENERGY: 709 6589.5011 8530.9626 5312.5870 64.9444 -30918.0537 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 710 3.34269e+13 -2.73275e+08 1081.62 -4.69634e+13 7.70875e+07 -395.041 3.72944e+13 3.94982e+07 15092.6 GPRESSURE: 710 3.34269e+13 -2.73276e+08 1078.7 -4.69634e+13 7.70875e+07 -389.402 3.72944e+13 3.94982e+07 15105.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 6638.8717 8507.1142 5310.7879 76.3538 -30922.4657 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000694375 96.5 -176377 12053.5 417017 PRESSURE: 711 3.34269e+13 -2.73278e+08 1893.87 -4.69634e+13 7.70914e+07 -1211.34 3.72944e+13 3.94994e+07 14563.1 GPRESSURE: 711 3.34269e+13 -2.73278e+08 1889.9 -4.69634e+13 7.70914e+07 -1207.36 3.72944e+13 3.94994e+07 14578.3 ENERGY: 711 6587.8589 8532.5349 5312.6801 64.4308 -30917.8388 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000231458 19.125 -176377 -6816.1 12053.5 PRESSURE: 712 3.34269e+13 -2.73278e+08 1886.35 -4.69634e+13 7.70914e+07 -1203.69 3.72944e+13 3.94994e+07 14564.3 GPRESSURE: 712 3.34269e+13 -2.73278e+08 1882.39 -4.69634e+13 7.70914e+07 -1199.7 3.72944e+13 3.94994e+07 14579.5 ENERGY: 712 6588.3092 8532.0926 5312.6541 64.5736 -30917.8984 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000214769 19.125 -176377 -6816.1 -1556.05 PRESSURE: 713 3.34269e+13 -2.73278e+08 1892.89 -4.69634e+13 7.70914e+07 -1210.35 3.72944e+13 3.94994e+07 14563.2 GPRESSURE: 713 3.34269e+13 -2.73278e+08 1888.92 -4.69634e+13 7.70914e+07 -1206.37 3.72944e+13 3.94994e+07 14578.4 ENERGY: 713 6587.9172 8532.4772 5312.6767 64.4494 -30917.8463 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.45694e-06 0.125 -6816.1 -6131.41 -1556.05 PRESSURE: 714 3.34269e+13 -2.73278e+08 1892.18 -4.69634e+13 7.70914e+07 -1209.63 3.72944e+13 3.94994e+07 14563.3 GPRESSURE: 714 3.34269e+13 -2.73278e+08 1888.21 -4.69634e+13 7.70914e+07 -1205.65 3.72944e+13 3.94994e+07 14578.5 ENERGY: 714 6587.9593 8532.4355 5312.6743 64.4628 -30917.8523 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.61624e-06 0.125 -6131.41 -5637.44 -1556.05 PRESSURE: 715 3.34269e+13 -2.73278e+08 1891.6 -4.69634e+13 7.70914e+07 -1209.03 3.72944e+13 3.94994e+07 14563.4 GPRESSURE: 715 3.34269e+13 -2.73278e+08 1887.63 -4.69634e+13 7.70914e+07 -1205.05 3.72944e+13 3.94994e+07 14578.6 ENERGY: 715 6587.9941 8532.4012 5312.6723 64.4738 -30917.8568 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.10748e-06 0.125 -6131.41 -5637.44 -5229.39 PRESSURE: 716 3.34269e+13 -2.73278e+08 1892.12 -4.69634e+13 7.70914e+07 -1209.56 3.72944e+13 3.94994e+07 14563.3 GPRESSURE: 716 3.34269e+13 -2.73278e+08 1888.15 -4.69634e+13 7.70914e+07 -1205.58 3.72944e+13 3.94994e+07 14578.5 ENERGY: 716 6587.9628 8532.4321 5312.6741 64.4639 -30917.8527 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.00973e-07 0.125 -5637.44 -5596.63 -5229.39 PRESSURE: 717 3.34269e+13 -2.73278e+08 1892.15 -4.69634e+13 7.70914e+07 -1209.44 3.72944e+13 3.94994e+07 14563.3 GPRESSURE: 717 3.34269e+13 -2.73278e+08 1888.19 -4.69634e+13 7.70914e+07 -1205.46 3.72944e+13 3.94994e+07 14578.5 ENERGY: 717 6587.9659 8532.4290 5312.6739 64.4649 -30917.8531 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.50876e-07 0.125 -5596.63 -5559.91 -5229.39 PRESSURE: 718 3.34269e+13 -2.73278e+08 1892.03 -4.69634e+13 7.70914e+07 -1209.47 3.72944e+13 3.94994e+07 14563.3 GPRESSURE: 718 3.34269e+13 -2.73278e+08 1888.06 -4.69634e+13 7.70914e+07 -1205.49 3.72944e+13 3.94994e+07 14578.5 ENERGY: 718 6587.9688 8532.4262 5312.6738 64.4658 -30917.8536 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.05788e-07 0.125 -5559.91 -5526.86 -5229.39 PRESSURE: 719 3.34269e+13 -2.73278e+08 1891.99 -4.69634e+13 7.70914e+07 -1209.42 3.72944e+13 3.94994e+07 14563.4 GPRESSURE: 719 3.34269e+13 -2.73278e+08 1888.02 -4.69634e+13 7.70914e+07 -1205.44 3.72944e+13 3.94994e+07 14578.5 ENERGY: 719 6587.9713 8532.4237 5312.6736 64.4666 -30917.8536 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.70997e-08 0.0625 -5559.91 -5526.86 -5497.11 PRESSURE: 720 3.34269e+13 -2.73278e+08 1892.02 -4.69634e+13 7.70914e+07 -1209.46 3.72944e+13 3.94994e+07 14563.3 GPRESSURE: 720 3.34269e+13 -2.73278e+08 1888.05 -4.69634e+13 7.70914e+07 -1205.48 3.72944e+13 3.94994e+07 14578.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 6587.9690 8532.4260 5312.6737 64.4659 -30917.8536 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.65209e-08 0.125 -5526.86 -5523.88 -5497.11 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 36.2652 PRESSURE: 721 3.34269e+13 -2.73279e+08 1955.93 -4.69634e+13 7.70924e+07 -1461.62 3.72944e+13 3.95012e+07 13983.4 GPRESSURE: 721 3.34269e+13 -2.73279e+08 1951.34 -4.69634e+13 7.70924e+07 -1458.77 3.72944e+13 3.95012e+07 13995.8 ENERGY: 721 6564.4133 8513.6474 5310.6755 61.0385 -30920.0443 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 722 3.34269e+13 -2.73278e+08 1893.11 -4.69634e+13 7.70933e+07 -1699.95 3.72944e+13 3.95036e+07 13231.8 GPRESSURE: 722 3.34269e+13 -2.73278e+08 1887.94 -4.69634e+13 7.70933e+07 -1698.03 3.72944e+13 3.95036e+07 13241.7 ENERGY: 722 6546.8694 8497.6862 5308.7248 57.7961 -30922.1655 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 723 3.34269e+13 -2.73277e+08 1276.38 -4.69634e+13 7.70953e+07 -2271.67 3.72944e+13 3.95115e+07 10717.9 GPRESSURE: 723 3.34269e+13 -2.73277e+08 1270.14 -4.69634e+13 7.70953e+07 -2271.07 3.72944e+13 3.95115e+07 10724 ENERGY: 723 6528.5414 8474.2672 5304.9691 51.8925 -30926.1834 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000584378 134.75 -167073 56925.8 689973 PRESSURE: 724 3.34269e+13 -2.73278e+08 1921.31 -4.69634e+13 7.70931e+07 -1640.53 3.72944e+13 3.95029e+07 13439.1 GPRESSURE: 724 3.34269e+13 -2.73278e+08 1916.28 -4.69634e+13 7.70931e+07 -1638.4 3.72944e+13 3.9503e+07 13449.6 ENERGY: 724 6550.6690 8501.3737 5309.2031 58.5810 -30921.6474 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000194793 12.5 -167073 -2254.55 56925.8 PRESSURE: 725 3.34269e+13 -2.73278e+08 1918.87 -4.69634e+13 7.70931e+07 -1646.43 3.72944e+13 3.9503e+07 13419.1 GPRESSURE: 725 3.34269e+13 -2.73278e+08 1913.83 -4.69634e+13 7.70931e+07 -1644.33 3.72944e+13 3.9503e+07 13429.5 ENERGY: 725 6550.2732 8500.9972 5309.1552 58.5020 -30921.6999 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.82117e-05 1.3125 -2254.55 3536.98 56925.8 PRESSURE: 726 3.34269e+13 -2.73278e+08 1919.12 -4.69634e+13 7.70931e+07 -1645.85 3.72944e+13 3.9503e+07 13421.1 GPRESSURE: 726 3.34269e+13 -2.73278e+08 1914.08 -4.69634e+13 7.70931e+07 -1643.74 3.72944e+13 3.9503e+07 13431.5 ENERGY: 726 6550.3126 8501.0348 5309.1600 58.5099 -30921.6948 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.38727e-05 1.3125 2956.61 3536.98 56925.8 PRESSURE: 727 3.34269e+13 -2.73278e+08 1918.9 -4.69634e+13 7.70931e+07 -1646.38 3.72944e+13 3.9503e+07 13419.3 GPRESSURE: 727 3.34269e+13 -2.73278e+08 1913.85 -4.69634e+13 7.70931e+07 -1644.27 3.72944e+13 3.9503e+07 13429.7 ENERGY: 727 6550.2771 8501.0009 5309.1556 58.5028 -30921.6994 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.82117e-07 0.0625 2956.61 3478.93 3536.98 PRESSURE: 728 3.34269e+13 -2.73278e+08 1918.92 -4.69634e+13 7.70931e+07 -1646.32 3.72944e+13 3.9503e+07 13419.5 GPRESSURE: 728 3.34269e+13 -2.73278e+08 1913.88 -4.69634e+13 7.70931e+07 -1644.22 3.72944e+13 3.9503e+07 13429.9 ENERGY: 728 6550.2807 8501.0043 5309.1561 58.5035 -30921.6986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.33906e-07 0.0625 2956.61 3426.69 3478.93 PRESSURE: 729 3.34269e+13 -2.73278e+08 1918.95 -4.69634e+13 7.70931e+07 -1646.27 3.72944e+13 3.9503e+07 13419.6 GPRESSURE: 729 3.34269e+13 -2.73278e+08 1913.9 -4.69634e+13 7.70931e+07 -1644.17 3.72944e+13 3.9503e+07 13430 ENERGY: 729 6550.2839 8501.0074 5309.1565 58.5041 -30921.6983 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.2442e-08 0.0625 3379.67 3426.69 3478.93 PRESSURE: 730 3.34269e+13 -2.73278e+08 1918.92 -4.69634e+13 7.70931e+07 -1646.32 3.72944e+13 3.9503e+07 13419.5 GPRESSURE: 730 3.34269e+13 -2.73278e+08 1913.88 -4.69634e+13 7.70931e+07 -1644.21 3.72944e+13 3.9503e+07 13429.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 6550.2810 8501.0046 5309.1561 58.5035 -30921.6987 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.72957e-08 0.0625 3421.99 3426.69 3478.93 PRESSURE: 731 3.34269e+13 -2.73278e+08 1918.92 -4.69634e+13 7.70931e+07 -1646.32 3.72944e+13 3.9503e+07 13419.5 GPRESSURE: 731 3.34269e+13 -2.73278e+08 1913.88 -4.69634e+13 7.70931e+07 -1644.22 3.72944e+13 3.9503e+07 13429.9 ENERGY: 731 6550.2807 8501.0043 5309.1561 58.5035 -30921.6986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.37811e-08 0.0625 3426.22 3426.69 3478.93 PRESSURE: 732 3.34269e+13 -2.73278e+08 1918.92 -4.69634e+13 7.70931e+07 -1646.32 3.72944e+13 3.9503e+07 13419.5 GPRESSURE: 732 3.34269e+13 -2.73278e+08 1913.88 -4.69634e+13 7.70931e+07 -1644.22 3.72944e+13 3.9503e+07 13429.9 ENERGY: 732 6550.2807 8501.0043 5309.1561 58.5035 -30921.6988 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.34296e-08 0.0625 3426.64 3426.69 3478.93 PRESSURE: 733 3.34269e+13 -2.73278e+08 1918.92 -4.69634e+13 7.70931e+07 -1646.32 3.72944e+13 3.9503e+07 13419.5 GPRESSURE: 733 3.34269e+13 -2.73278e+08 1913.88 -4.69634e+13 7.70931e+07 -1644.22 3.72944e+13 3.9503e+07 13429.9 ENERGY: 733 6550.2807 8501.0043 5309.1561 58.5035 -30921.6987 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.33945e-08 0.0625 3426.69 3426.69 3478.93 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 58.9267 PRESSURE: 734 3.34269e+13 -2.73279e+08 2068.73 -4.69634e+13 7.70932e+07 -1486.37 3.72944e+13 3.95004e+07 14269.4 GPRESSURE: 734 3.34269e+13 -2.73279e+08 2063.03 -4.69634e+13 7.70932e+07 -1485.84 3.72944e+13 3.95004e+07 14277 ENERGY: 734 6526.9938 8483.9479 5306.9438 56.2569 -30923.4546 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 735 3.34269e+13 -2.73279e+08 2179.34 -4.69634e+13 7.70941e+07 -1587.51 3.72944e+13 3.94976e+07 15181.2 GPRESSURE: 735 3.34269e+13 -2.7328e+08 2173.01 -4.69634e+13 7.70942e+07 -1588.41 3.72944e+13 3.94976e+07 15186.8 ENERGY: 735 6510.9978 8471.6124 5304.8298 54.1486 -30925.1285 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 736 3.34269e+13 -2.7328e+08 2355.84 -4.69634e+13 7.71006e+07 -3178.51 3.72944e+13 3.9489e+07 17932.2 GPRESSURE: 736 3.34269e+13 -2.7328e+08 2348.37 -4.69634e+13 7.71006e+07 -3181.78 3.72944e+13 3.9489e+07 17936.1 ENERGY: 736 6498.9249 8461.6737 5300.8880 50.3492 -30928.1643 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000468462 222.812 -255457 141765 1.45589e+06 PRESSURE: 737 3.34269e+13 -2.73279e+08 2144.35 -4.69634e+13 7.70937e+07 -1517.24 3.72944e+13 3.94986e+07 14850.3 GPRESSURE: 737 3.34269e+13 -2.73279e+08 2138.23 -4.69634e+13 7.70937e+07 -1517.66 3.72944e+13 3.94986e+07 14856.5 ENERGY: 737 6515.7349 8475.3349 5305.5498 54.8619 -30924.5611 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000156154 13.625 -255457 -6332.59 141765 PRESSURE: 738 3.34269e+13 -2.73279e+08 2147.98 -4.69634e+13 7.70937e+07 -1522.51 3.72944e+13 3.94985e+07 14882.4 GPRESSURE: 738 3.34269e+13 -2.73279e+08 2141.84 -4.69634e+13 7.70937e+07 -1522.98 3.72944e+13 3.94985e+07 14888.5 ENERGY: 738 6515.2241 8474.9367 5305.4773 54.7898 -30924.6186 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000107561 13.625 -255457 -6332.59 7877.81 PRESSURE: 739 3.34269e+13 -2.73279e+08 2144.99 -4.69634e+13 7.70937e+07 -1518.13 3.72944e+13 3.94986e+07 14855.9 GPRESSURE: 739 3.34269e+13 -2.73279e+08 2138.87 -4.69634e+13 7.70937e+07 -1518.56 3.72944e+13 3.94986e+07 14862.1 ENERGY: 739 6515.6440 8475.2641 5305.5369 54.8492 -30924.5716 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000103117 13.625 -255457 -6332.59 -3828.67 PRESSURE: 740 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.33 3.72944e+13 3.94986e+07 14850.8 GPRESSURE: 740 3.34269e+13 -2.73279e+08 2138.29 -4.69634e+13 7.70937e+07 -1517.76 3.72944e+13 3.94986e+07 14857 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 6515.7258 8475.3278 5305.5485 54.8606 -30924.5625 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.54607e-07 0.3125 -6332.59 -6082.36 -3828.67 PRESSURE: 741 3.34269e+13 -2.73279e+08 2144.47 -4.69634e+13 7.70937e+07 -1517.41 3.72944e+13 3.94986e+07 14851.3 GPRESSURE: 741 3.34269e+13 -2.73279e+08 2138.35 -4.69634e+13 7.70937e+07 -1517.84 3.72944e+13 3.94986e+07 14857.5 ENERGY: 741 6515.7176 8475.3214 5305.5473 54.8595 -30924.5633 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.81375e-07 0.0625 -6332.59 -6082.36 -5857.13 PRESSURE: 742 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.34 3.72944e+13 3.94986e+07 14850.9 GPRESSURE: 742 3.34269e+13 -2.73279e+08 2138.3 -4.69634e+13 7.70937e+07 -1517.77 3.72944e+13 3.94986e+07 14857.1 ENERGY: 742 6515.7250 8475.3272 5305.5484 54.8605 -30924.5625 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.04052e-07 0.0625 -6332.59 -6082.36 -6059.84 PRESSURE: 743 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.34 3.72944e+13 3.94986e+07 14850.8 GPRESSURE: 743 3.34269e+13 -2.73279e+08 2138.29 -4.69634e+13 7.70937e+07 -1517.76 3.72944e+13 3.94986e+07 14857 ENERGY: 743 6515.7258 8475.3277 5305.5485 54.8606 -30924.5626 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.63198e-08 0.0625 -6332.59 -6082.36 -6080.11 PRESSURE: 744 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.33 3.72944e+13 3.94986e+07 14850.8 GPRESSURE: 744 3.34269e+13 -2.73279e+08 2138.29 -4.69634e+13 7.70937e+07 -1517.76 3.72944e+13 3.94986e+07 14857 ENERGY: 744 6515.7258 8475.3278 5305.5485 54.8606 -30924.5626 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.55466e-08 0.0625 -6332.59 -6082.36 -6082.14 PRESSURE: 745 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.33 3.72944e+13 3.94986e+07 14850.8 GPRESSURE: 745 3.34269e+13 -2.73279e+08 2138.29 -4.69634e+13 7.70937e+07 -1517.76 3.72944e+13 3.94986e+07 14857 ENERGY: 745 6515.7258 8475.3278 5305.5485 54.8606 -30924.5625 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.54692e-08 0.0625 -6332.59 -6082.36 -6082.34 PRESSURE: 746 3.34269e+13 -2.73279e+08 2144.41 -4.69634e+13 7.70937e+07 -1517.33 3.72944e+13 3.94986e+07 14850.8 GPRESSURE: 746 3.34269e+13 -2.73279e+08 2138.29 -4.69634e+13 7.70937e+07 -1517.76 3.72944e+13 3.94986e+07 14857 ENERGY: 746 6515.7258 8475.3278 5305.5485 54.8606 -30924.5626 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.54615e-08 0.0625 -6332.59 -6082.36 -6082.36 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 33.1653 PRESSURE: 747 3.34269e+13 -2.73279e+08 2024.38 -4.69634e+13 7.7093e+07 -1240.21 3.72944e+13 3.94994e+07 14698.7 GPRESSURE: 747 3.34269e+13 -2.73279e+08 2018.94 -4.69634e+13 7.7093e+07 -1240.27 3.72944e+13 3.94994e+07 14704.5 ENERGY: 747 6509.6885 8456.7480 5303.9074 58.4990 -30926.4736 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 748 3.34269e+13 -2.73278e+08 1883.96 -4.69634e+13 7.70924e+07 -988.622 3.72944e+13 3.95e+07 14640.6 GPRESSURE: 748 3.34269e+13 -2.73278e+08 1879.23 -4.69634e+13 7.70924e+07 -988.295 3.72944e+13 3.95e+07 14646.7 ENERGY: 748 6507.9988 8441.6719 5302.3236 62.4743 -30928.3953 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 749 3.34269e+13 -2.73277e+08 1534.67 -4.69634e+13 7.70912e+07 -494.25 3.72944e+13 3.95002e+07 14781.9 GPRESSURE: 749 3.34269e+13 -2.73277e+08 1531.47 -4.69634e+13 7.70912e+07 -493.139 3.72944e+13 3.95002e+07 14790.3 ENERGY: 749 6518.1282 8421.8744 5299.3340 71.4252 -30932.3015 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000607091 27.4375 -197666 -73482.9 158328 PRESSURE: 750 3.34269e+13 -2.73278e+08 1785.13 -4.69634e+13 7.70921e+07 -836.32 3.72944e+13 3.95001e+07 14648.4 GPRESSURE: 750 3.34269e+13 -2.73278e+08 1780.87 -4.69634e+13 7.70921e+07 -835.748 3.72944e+13 3.95001e+07 14654.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 6509.1988 8434.0077 5301.3629 65.1308 -30929.6064 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000404727 22.3125 -73482.9 729.653 158328 PRESSURE: 751 3.34269e+13 -2.73278e+08 1795.41 -4.69634e+13 7.70921e+07 -851.517 3.72944e+13 3.95001e+07 14646.1 GPRESSURE: 751 3.34269e+13 -2.73278e+08 1791.1 -4.69634e+13 7.70921e+07 -850.969 3.72944e+13 3.95001e+07 14652.6 ENERGY: 751 6508.9995 8434.7134 5301.4579 64.8592 -30929.4850 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000126562 4.5 -73482.9 -6597.9 729.653 PRESSURE: 752 3.34269e+13 -2.73278e+08 1790.29 -4.69634e+13 7.70921e+07 -843.923 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 752 3.34269e+13 -2.73278e+08 1786 -4.69634e+13 7.70921e+07 -843.363 3.72944e+13 3.95001e+07 14653.7 ENERGY: 752 6509.0969 8434.3589 5301.4104 64.9948 -30929.5457 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.26562e-05 0.125 -6597.9 -2931.87 729.653 PRESSURE: 753 3.34269e+13 -2.73278e+08 1789.77 -4.69634e+13 7.70921e+07 -843.162 3.72944e+13 3.95001e+07 14647.4 GPRESSURE: 753 3.34269e+13 -2.73278e+08 1785.49 -4.69634e+13 7.70921e+07 -842.602 3.72944e+13 3.95001e+07 14653.8 ENERGY: 753 6509.1069 8434.3236 5301.4056 65.0084 -30929.5520 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.9609e-06 0.125 -6597.9 -2931.87 -2565.54 PRESSURE: 754 3.34269e+13 -2.73278e+08 1790.24 -4.69634e+13 7.70921e+07 -843.847 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 754 3.34269e+13 -2.73278e+08 1785.95 -4.69634e+13 7.70921e+07 -843.288 3.72944e+13 3.95001e+07 14653.7 ENERGY: 754 6509.0979 8434.3554 5301.4099 64.9962 -30929.5466 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.3281e-07 0.0625 -2931.87 -2895.24 -2565.54 PRESSURE: 755 3.34269e+13 -2.73278e+08 1790.19 -4.69634e+13 7.70921e+07 -843.776 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 755 3.34269e+13 -2.73278e+08 1785.9 -4.69634e+13 7.70921e+07 -843.217 3.72944e+13 3.95001e+07 14653.7 ENERGY: 755 6509.0988 8434.3522 5301.4095 64.9974 -30929.5470 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.69529e-07 0.0625 -2895.24 -2862.27 -2565.54 PRESSURE: 756 3.34269e+13 -2.73278e+08 1790.15 -4.69634e+13 7.70921e+07 -843.714 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 756 3.34269e+13 -2.73278e+08 1785.86 -4.69634e+13 7.70921e+07 -843.155 3.72944e+13 3.95001e+07 14653.8 ENERGY: 756 6509.0996 8434.3493 5301.4091 64.9985 -30929.5474 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.0821e-07 0.0625 -2895.24 -2862.27 -2832.59 PRESSURE: 757 3.34269e+13 -2.73278e+08 1790.19 -4.69634e+13 7.70921e+07 -843.772 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 757 3.34269e+13 -2.73278e+08 1785.9 -4.69634e+13 7.70921e+07 -843.212 3.72944e+13 3.95001e+07 14653.8 ENERGY: 757 6509.0989 8434.3519 5301.4094 64.9975 -30929.5470 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.12576e-08 0.0625 -2862.27 -2859.3 -2832.59 PRESSURE: 758 3.34269e+13 -2.73278e+08 1790.18 -4.69634e+13 7.70921e+07 -843.761 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 758 3.34269e+13 -2.73278e+08 1785.89 -4.69634e+13 7.70921e+07 -843.201 3.72944e+13 3.95001e+07 14653.8 ENERGY: 758 6509.0990 8434.3516 5301.4094 64.9976 -30929.5466 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.73894e-09 0.0625 -2862.27 -2859.3 -2856.63 PRESSURE: 759 3.34269e+13 -2.73278e+08 1790.19 -4.69634e+13 7.70921e+07 -843.771 3.72944e+13 3.95001e+07 14647.3 GPRESSURE: 759 3.34269e+13 -2.73278e+08 1785.9 -4.69634e+13 7.70921e+07 -843.211 3.72944e+13 3.95001e+07 14653.8 ENERGY: 759 6509.0989 8434.3519 5301.4094 64.9975 -30929.5469 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.58708e-09 0.0625 -2862.27 -2859.3 -2859.03 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 32.1643 PRESSURE: 760 3.34269e+13 -2.73278e+08 1991.38 -4.69634e+13 7.70929e+07 -1229.58 3.72944e+13 3.95003e+07 14665.8 GPRESSURE: 760 3.34269e+13 -2.73278e+08 1988.42 -4.69634e+13 7.70929e+07 -1227.16 3.72944e+13 3.95003e+07 14673.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 6501.3003 8422.1416 5299.3491 62.6150 -30931.2846 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 761 3.34269e+13 -2.73279e+08 2160.27 -4.69634e+13 7.70936e+07 -1593.68 3.72944e+13 3.95001e+07 14779.3 GPRESSURE: 761 3.34269e+13 -2.73279e+08 2158.64 -4.69634e+13 7.70936e+07 -1589.44 3.72944e+13 3.95001e+07 14789.1 ENERGY: 761 6496.3254 8412.5125 5297.3505 60.3726 -30933.0379 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 762 3.34269e+13 -2.73279e+08 2427.35 -4.69634e+13 7.70952e+07 -2328.35 3.72944e+13 3.94989e+07 15312.8 GPRESSURE: 762 3.34269e+13 -2.73279e+08 2428.35 -4.69634e+13 7.70953e+07 -2320.55 3.72944e+13 3.94989e+07 15328 ENERGY: 762 6494.8059 8401.1210 5293.5434 56.2932 -30936.5780 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 763 3.34269e+13 -2.73279e+08 2749.06 -4.69634e+13 7.71006e+07 -4371.55 3.72944e+13 3.94912e+07 18077.2 GPRESSURE: 763 3.34269e+13 -2.73279e+08 2755.18 -4.69634e+13 7.71006e+07 -4357.14 3.72944e+13 3.94912e+07 18110.2 ENERGY: 763 6525.9980 8410.4350 5286.7143 49.6505 -30943.7509 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00107852 260.562 -114560 99581.4 673594 PRESSURE: 764 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.76 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 764 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.57 3.72944e+13 3.94996e+07 15026.4 ENERGY: 764 6494.1077 8405.0392 5295.2595 58.1003 -30934.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000359507 11.3125 -114560 -1423.72 99581.4 PRESSURE: 765 3.34269e+13 -2.73279e+08 2326.65 -4.69634e+13 7.70945e+07 -2017.37 3.72944e+13 3.94996e+07 15039.5 GPRESSURE: 765 3.34269e+13 -2.73279e+08 2326.57 -4.69634e+13 7.70946e+07 -2011.02 3.72944e+13 3.94996e+07 15052.2 ENERGY: 765 6494.0707 8404.5468 5295.0854 57.9147 -30935.1107 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000210955 11.3125 -114560 -1423.72 8417.43 PRESSURE: 766 3.34269e+13 -2.73279e+08 2315.88 -4.69634e+13 7.70945e+07 -1987.11 3.72944e+13 3.94996e+07 15016.4 GPRESSURE: 766 3.34269e+13 -2.73279e+08 2315.69 -4.69634e+13 7.70945e+07 -1980.91 3.72944e+13 3.94996e+07 15028.9 ENERGY: 766 6494.1029 8404.9889 5295.2421 58.0817 -30934.9637 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.0001961 11.3125 -114560 -1423.72 -441.808 PRESSURE: 767 3.34269e+13 -2.73279e+08 2314.81 -4.69634e+13 7.70945e+07 -1984.09 3.72944e+13 3.94996e+07 15014.2 GPRESSURE: 767 3.34269e+13 -2.73279e+08 2314.61 -4.69634e+13 7.70945e+07 -1977.9 3.72944e+13 3.94996e+07 15026.6 ENERGY: 767 6494.1072 8405.0341 5295.2578 58.0985 -30934.9494 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000194615 11.3125 -114560 -1423.72 -1325.55 PRESSURE: 768 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.8 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 768 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.61 3.72944e+13 3.94996e+07 15026.4 ENERGY: 768 6494.1076 8405.0387 5295.2593 58.1002 -30934.9478 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000194466 11.3125 -114560 -1423.72 -1413.9 PRESSURE: 769 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.77 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 769 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.58 3.72944e+13 3.94996e+07 15026.4 ENERGY: 769 6494.1077 8405.0391 5295.2595 58.1003 -30934.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.65058e-08 0.125 -1423.72 -1422.73 -1413.9 PRESSURE: 770 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.75 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 770 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.57 3.72944e+13 3.94996e+07 15026.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 6494.1077 8405.0391 5295.2595 58.1003 -30934.9476 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.13609e-09 0.0625 -1423.72 -1422.73 -1421.85 PRESSURE: 771 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.77 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 771 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.58 3.72944e+13 3.94996e+07 15026.4 ENERGY: 771 6494.1077 8405.0391 5295.2595 58.1003 -30934.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.79913e-09 0.125 -1423.72 -1422.73 -1422.65 PRESSURE: 772 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.77 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 772 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.58 3.72944e+13 3.94996e+07 15026.4 ENERGY: 772 6494.1077 8405.0391 5295.2595 58.1003 -30934.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.66543e-09 0.125 -1423.72 -1422.73 -1422.73 PRESSURE: 773 3.34269e+13 -2.73279e+08 2314.69 -4.69634e+13 7.70945e+07 -1983.76 3.72944e+13 3.94996e+07 15013.9 GPRESSURE: 773 3.34269e+13 -2.73279e+08 2314.49 -4.69634e+13 7.70945e+07 -1977.58 3.72944e+13 3.94996e+07 15026.4 ENERGY: 773 6494.1077 8405.0391 5295.2595 58.1003 -30934.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.65206e-09 0.125 -1423.72 -1422.73 -1422.73 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 27.8758 PRESSURE: 774 3.34269e+13 -2.73278e+08 2053.97 -4.69634e+13 7.7092e+07 -1154.25 3.72944e+13 3.94995e+07 14946.1 GPRESSURE: 774 3.34269e+13 -2.73278e+08 2055.56 -4.69634e+13 7.70921e+07 -1150.34 3.72944e+13 3.94995e+07 14959.6 ENERGY: 774 6479.1360 8384.4143 5291.9856 58.7018 -30939.2422 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 775 3.34269e+13 -2.73277e+08 1577.34 -4.69634e+13 7.70889e+07 -106.011 3.72944e+13 3.94984e+07 15179.7 GPRESSURE: 775 3.34269e+13 -2.73277e+08 1580.53 -4.69634e+13 7.70889e+07 -104.399 3.72944e+13 3.94984e+07 15195.8 ENERGY: 775 6472.0870 8369.9935 5288.9013 59.4864 -30943.5775 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00071874 69.5625 -278758 -102067 129849 PRESSURE: 776 3.34269e+13 -2.73278e+08 1866.81 -4.69634e+13 7.70907e+07 -703.422 3.72944e+13 3.94991e+07 15012.5 GPRESSURE: 776 3.34269e+13 -2.73278e+08 1869.17 -4.69634e+13 7.70907e+07 -700.582 3.72944e+13 3.94991e+07 15027 ENERGY: 776 6474.8853 8376.9232 5290.5253 59.0444 -30941.2575 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00035937 11.6875 -102067 -3148.02 129849 PRESSURE: 777 3.34269e+13 -2.73278e+08 1841.83 -4.69634e+13 7.70905e+07 -648.015 3.72944e+13 3.94991e+07 15024.6 GPRESSURE: 777 3.34269e+13 -2.73278e+08 1844.28 -4.69634e+13 7.70905e+07 -645.297 3.72944e+13 3.94991e+07 15039.2 ENERGY: 777 6474.5063 8376.1504 5290.3605 59.0862 -30941.4891 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000186613 9 -102067 -3148.02 9108.02 PRESSURE: 778 3.34269e+13 -2.73278e+08 1862.79 -4.69634e+13 7.70907e+07 -694.452 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 778 3.34269e+13 -2.73278e+08 1865.17 -4.69634e+13 7.70907e+07 -691.632 3.72944e+13 3.94991e+07 15028.9 ENERGY: 778 6474.8220 8376.7961 5290.4984 59.0512 -30941.2955 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.91952e-05 0.1875 -3148.02 -1164.75 9108.02 PRESSURE: 779 3.34269e+13 -2.73278e+08 1860.73 -4.69634e+13 7.70907e+07 -689.832 3.72944e+13 3.94991e+07 15015.4 GPRESSURE: 779 3.34269e+13 -2.73278e+08 1863.11 -4.69634e+13 7.70907e+07 -687.022 3.72944e+13 3.94991e+07 15029.9 ENERGY: 779 6474.7898 8376.7310 5290.4846 59.0547 -30941.3150 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.7344e-06 0.125 -3148.02 -1164.75 -143.815 PRESSURE: 780 3.34269e+13 -2.73278e+08 1862.58 -4.69634e+13 7.70907e+07 -693.988 3.72944e+13 3.94991e+07 15014.5 GPRESSURE: 780 3.34269e+13 -2.73278e+08 1864.96 -4.69634e+13 7.70907e+07 -691.168 3.72944e+13 3.94991e+07 15029 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 6474.8188 8376.7896 5290.4970 59.0515 -30941.2975 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.28833e-06 0.1875 -3148.02 -1164.75 -1062.72 PRESSURE: 781 3.34269e+13 -2.73278e+08 1862.77 -4.69634e+13 7.70907e+07 -694.407 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 781 3.34269e+13 -2.73278e+08 1865.14 -4.69634e+13 7.70907e+07 -691.587 3.72944e+13 3.94991e+07 15028.9 ENERGY: 781 6474.8217 8376.7954 5290.4983 59.0512 -30941.2959 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.14372e-06 0.1875 -3148.02 -1164.75 -1154.54 PRESSURE: 782 3.34269e+13 -2.73278e+08 1862.79 -4.69634e+13 7.70907e+07 -694.451 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 782 3.34269e+13 -2.73278e+08 1865.16 -4.69634e+13 7.70907e+07 -691.63 3.72944e+13 3.94991e+07 15028.9 ENERGY: 782 6474.8220 8376.7960 5290.4984 59.0512 -30941.2955 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12926e-06 0.25 -3148.02 -1164.75 -1163.73 PRESSURE: 783 3.34269e+13 -2.73278e+08 1862.79 -4.69634e+13 7.70907e+07 -694.454 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 783 3.34269e+13 -2.73278e+08 1865.16 -4.69634e+13 7.70907e+07 -691.634 3.72944e+13 3.94991e+07 15028.9 ENERGY: 783 6474.8220 8376.7961 5290.4984 59.0512 -30941.2957 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12781e-06 0.125 -3148.02 -1164.75 -1164.64 PRESSURE: 784 3.34269e+13 -2.73278e+08 1862.79 -4.69634e+13 7.70907e+07 -694.454 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 784 3.34269e+13 -2.73278e+08 1865.17 -4.69634e+13 7.70907e+07 -691.634 3.72944e+13 3.94991e+07 15028.9 ENERGY: 784 6474.8220 8376.7961 5290.4984 59.0512 -30941.2955 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12767e-06 0.125 -3148.02 -1164.75 -1164.74 PRESSURE: 785 3.34269e+13 -2.73278e+08 1862.79 -4.69634e+13 7.70907e+07 -694.453 3.72944e+13 3.94991e+07 15014.4 GPRESSURE: 785 3.34269e+13 -2.73278e+08 1865.17 -4.69634e+13 7.70907e+07 -691.633 3.72944e+13 3.94991e+07 15028.9 ENERGY: 785 6474.8220 8376.7961 5290.4984 59.0512 -30941.2956 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.12765e-06 0.125 -3148.02 -1164.75 -1164.75 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 32.3202 PRESSURE: 786 3.34269e+13 -2.73278e+08 1910.59 -4.69634e+13 7.70917e+07 -929.671 3.72944e+13 3.95005e+07 14557.3 GPRESSURE: 786 3.34269e+13 -2.73278e+08 1913.63 -4.69634e+13 7.70917e+07 -929.94 3.72944e+13 3.95005e+07 14571.4 ENERGY: 786 6479.5487 8370.2721 5288.2819 57.5558 -30943.3256 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 787 3.34269e+13 -2.73278e+08 1886.1 -4.69634e+13 7.70926e+07 -1103.17 3.72944e+13 3.95019e+07 14084.4 GPRESSURE: 787 3.34269e+13 -2.73278e+08 1889.74 -4.69634e+13 7.70926e+07 -1106.44 3.72944e+13 3.95019e+07 14098.4 ENERGY: 787 6486.7319 8365.5301 5286.1132 56.1224 -30945.3390 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 788 3.34269e+13 -2.73278e+08 1639.6 -4.69634e+13 7.70939e+07 -1341.03 3.72944e+13 3.95051e+07 13016.6 GPRESSURE: 788 3.34269e+13 -2.73278e+08 1644.29 -4.69634e+13 7.70939e+07 -1350.09 3.72944e+13 3.95051e+07 13031.9 ENERGY: 788 6508.7052 8361.4553 5281.9292 53.4371 -30949.3304 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000468954 19.6875 -188373 -63517.7 175809 PRESSURE: 789 3.34269e+13 -2.73278e+08 1845.89 -4.69634e+13 7.70929e+07 -1177.4 3.72944e+13 3.95027e+07 13820.1 GPRESSURE: 789 3.34269e+13 -2.73278e+08 1849.82 -4.69634e+13 7.7093e+07 -1182.25 3.72944e+13 3.95027e+07 13834.3 ENERGY: 789 6491.5699 8363.7403 5284.9808 55.3853 -30946.4026 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000312636 20.0625 -63517.7 596.811 175809 PRESSURE: 790 3.34269e+13 -2.73278e+08 1850.74 -4.69634e+13 7.70929e+07 -1170.45 3.72944e+13 3.95026e+07 13847 GPRESSURE: 790 3.34269e+13 -2.73278e+08 1854.65 -4.69634e+13 7.70929e+07 -1175.14 3.72944e+13 3.95026e+07 13861.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 6491.0539 8363.8964 5285.0934 55.4583 -30946.2964 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.30923e-05 2.625 -63517.7 -5772.7 596.811 PRESSURE: 791 3.34269e+13 -2.73278e+08 1849.71 -4.69634e+13 7.70929e+07 -1171.96 3.72944e+13 3.95026e+07 13841.2 GPRESSURE: 791 3.34269e+13 -2.73278e+08 1853.62 -4.69634e+13 7.70929e+07 -1176.68 3.72944e+13 3.95026e+07 13855.4 ENERGY: 791 6491.1653 8363.8621 5285.0689 55.4424 -30946.3196 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.30923e-06 0.0625 -5772.7 -4389.17 596.811 PRESSURE: 792 3.34269e+13 -2.73278e+08 1849.12 -4.69634e+13 7.70929e+07 -1172.82 3.72944e+13 3.95026e+07 13837.8 GPRESSURE: 792 3.34269e+13 -2.73278e+08 1853.03 -4.69634e+13 7.70929e+07 -1177.56 3.72944e+13 3.95026e+07 13852.1 ENERGY: 792 6491.2285 8363.8428 5285.0551 55.4335 -30946.3328 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.82397e-06 0.0625 -5772.7 -4389.17 -3607.14 PRESSURE: 793 3.34269e+13 -2.73278e+08 1849.65 -4.69634e+13 7.70929e+07 -1172.05 3.72944e+13 3.95026e+07 13840.8 GPRESSURE: 793 3.34269e+13 -2.73278e+08 1853.56 -4.69634e+13 7.70929e+07 -1176.77 3.72944e+13 3.95026e+07 13855 ENERGY: 793 6491.1716 8363.8601 5285.0675 55.4415 -30946.3208 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.01996e-06 0.0625 -4389.17 -4310.96 -3607.14 PRESSURE: 794 3.34269e+13 -2.73278e+08 1849.6 -4.69634e+13 7.70929e+07 -1172.13 3.72944e+13 3.95026e+07 13840.5 GPRESSURE: 794 3.34269e+13 -2.73278e+08 1853.51 -4.69634e+13 7.70929e+07 -1176.86 3.72944e+13 3.95026e+07 13854.7 ENERGY: 794 6491.1773 8363.8584 5285.0663 55.4407 -30946.3217 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.17966e-07 0.0625 -4310.96 -4240.57 -3607.14 PRESSURE: 795 3.34269e+13 -2.73278e+08 1849.54 -4.69634e+13 7.70929e+07 -1172.2 3.72944e+13 3.95026e+07 13840.3 GPRESSURE: 795 3.34269e+13 -2.73278e+08 1853.46 -4.69634e+13 7.70929e+07 -1176.93 3.72944e+13 3.95026e+07 13854.5 ENERGY: 795 6491.1824 8363.8568 5285.0652 55.4400 -30946.3228 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.26169e-07 0.0625 -4240.57 -4177.22 -3607.14 PRESSURE: 796 3.34269e+13 -2.73278e+08 1849.51 -4.69634e+13 7.70929e+07 -1172.26 3.72944e+13 3.95026e+07 13840 GPRESSURE: 796 3.34269e+13 -2.73278e+08 1853.42 -4.69634e+13 7.70929e+07 -1176.99 3.72944e+13 3.95026e+07 13854.2 ENERGY: 796 6491.1870 8363.8554 5285.0642 55.4393 -30946.3240 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.56972e-07 0.125 -4240.57 -4177.22 -4120.21 PRESSURE: 797 3.34269e+13 -2.73278e+08 1849.54 -4.69634e+13 7.70929e+07 -1172.21 3.72944e+13 3.95026e+07 13840.2 GPRESSURE: 797 3.34269e+13 -2.73278e+08 1853.46 -4.69634e+13 7.70929e+07 -1176.93 3.72944e+13 3.95026e+07 13854.4 ENERGY: 797 6491.1829 8363.8567 5285.0651 55.4399 -30946.3230 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.43552e-08 0.125 -4177.22 -4171.52 -4120.21 PRESSURE: 798 3.34269e+13 -2.73278e+08 1849.54 -4.69634e+13 7.70929e+07 -1172.21 3.72944e+13 3.95026e+07 13840.2 GPRESSURE: 798 3.34269e+13 -2.73278e+08 1853.46 -4.69634e+13 7.70929e+07 -1176.94 3.72944e+13 3.95026e+07 13854.4 ENERGY: 798 6491.1833 8363.8566 5285.0650 55.4399 -30946.3229 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.69197e-08 0.125 -4171.52 -4166.39 -4120.21 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 52.4495 PRESSURE: 799 3.34269e+13 -2.73279e+08 1946.3 -4.69634e+13 7.7093e+07 -1142.2 3.72944e+13 3.95003e+07 14571.5 GPRESSURE: 799 3.34269e+13 -2.73279e+08 1950.88 -4.69634e+13 7.7093e+07 -1150.35 3.72944e+13 3.95003e+07 14585.7 ENERGY: 799 6501.7724 8360.8442 5282.8407 56.2628 -30948.1738 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 800 3.34269e+13 -2.73279e+08 1985.87 -4.69634e+13 7.70935e+07 -1236.37 3.72944e+13 3.94984e+07 15169 GPRESSURE: 800 3.34269e+13 -2.73279e+08 1991.05 -4.69634e+13 7.70936e+07 -1247.8 3.72944e+13 3.94984e+07 15183.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 6516.2196 8360.8976 5280.6906 57.1483 -30949.9799 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 801 3.34269e+13 -2.73279e+08 1933.6 -4.69634e+13 7.70958e+07 -1794.13 3.72944e+13 3.9495e+07 16212.7 GPRESSURE: 801 3.34269e+13 -2.73279e+08 1939.82 -4.69634e+13 7.70958e+07 -1811.8 3.72944e+13 3.9495e+07 16230.9 ENERGY: 801 6557.2309 8370.3046 5276.6168 59.1120 -30953.4962 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000386619 58.5 -242480 1897.06 451031 PRESSURE: 802 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70935e+07 -1221.56 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 802 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.67 3.72944e+13 3.94986e+07 15128 ENERGY: 802 6514.5974 8360.7535 5280.9022 57.0569 -30949.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000128873 15.125 -242480 -21447.6 1897.06 PRESSURE: 803 3.34269e+13 -2.73279e+08 1985.05 -4.69634e+13 7.70935e+07 -1228.81 3.72944e+13 3.94985e+07 15141.2 GPRESSURE: 803 3.34269e+13 -2.73279e+08 1990.2 -4.69634e+13 7.70935e+07 -1240.08 3.72944e+13 3.94985e+07 15156 ENERGY: 803 6515.4035 8360.8217 5280.7963 57.1026 -30949.8908 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000122429 15.125 -242480 -21447.6 -9753.06 PRESSURE: 804 3.34269e+13 -2.73279e+08 1984.45 -4.69634e+13 7.70935e+07 -1224.02 3.72944e+13 3.94985e+07 15122.8 GPRESSURE: 804 3.34269e+13 -2.73279e+08 1989.58 -4.69634e+13 7.70935e+07 -1235.19 3.72944e+13 3.94985e+07 15137.7 ENERGY: 804 6514.8738 8360.7761 5280.8658 57.0726 -30949.8316 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000118204 15.125 -242480 -21447.6 -17416.3 PRESSURE: 805 3.34269e+13 -2.73279e+08 1984.14 -4.69634e+13 7.70935e+07 -1221.81 3.72944e+13 3.94986e+07 15114.2 GPRESSURE: 805 3.34269e+13 -2.73279e+08 1989.26 -4.69634e+13 7.70935e+07 -1232.92 3.72944e+13 3.94986e+07 15129 ENERGY: 805 6514.6253 8360.7558 5280.8985 57.0585 -30949.8039 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00011621 15.125 -242480 -21447.6 -21039.3 PRESSURE: 806 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70935e+07 -1221.6 3.72944e+13 3.94986e+07 15113.3 GPRESSURE: 806 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.71 3.72944e+13 3.94986e+07 15128.1 ENERGY: 806 6514.6002 8360.7537 5280.9019 57.0571 -30949.8010 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000116008 15.125 -242480 -21447.6 -21406.7 PRESSURE: 807 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70935e+07 -1221.57 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 807 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.68 3.72944e+13 3.94986e+07 15128 ENERGY: 807 6514.5977 8360.7535 5280.9022 57.0569 -30949.8008 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000115988 15.125 -242480 -21447.6 -21443.5 PRESSURE: 808 3.34269e+13 -2.73279e+08 1984.1 -4.69634e+13 7.70935e+07 -1221.56 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 808 3.34269e+13 -2.73279e+08 1989.22 -4.69634e+13 7.70935e+07 -1232.67 3.72944e+13 3.94986e+07 15128 ENERGY: 808 6514.5974 8360.7535 5280.9022 57.0569 -30949.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000115986 15.125 -242480 -21447.6 -21447.2 PRESSURE: 809 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70935e+07 -1221.56 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 809 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.67 3.72944e+13 3.94986e+07 15128 ENERGY: 809 6514.5974 8360.7535 5280.9022 57.0569 -30949.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000115986 15.125 -242480 -21447.6 -21447.5 PRESSURE: 810 3.34269e+13 -2.73279e+08 1984.1 -4.69634e+13 7.70935e+07 -1221.58 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 810 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.69 3.72944e+13 3.94986e+07 15128 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 6514.5974 8360.7535 5280.9022 57.0569 -30949.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000115986 15.125 -242480 -21447.6 -21447.6 PRESSURE: 811 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70935e+07 -1221.56 3.72944e+13 3.94986e+07 15113.2 GPRESSURE: 811 3.34269e+13 -2.73279e+08 1989.23 -4.69634e+13 7.70935e+07 -1232.67 3.72944e+13 3.94986e+07 15128 ENERGY: 811 6514.5974 8360.7535 5280.9022 57.0569 -30949.8013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000115986 15.125 -242480 -21447.6 -21447.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 31.0775 PRESSURE: 812 3.34269e+13 -2.73279e+08 1963.7 -4.69634e+13 7.70926e+07 -1061.98 3.72944e+13 3.94993e+07 14896.4 GPRESSURE: 812 3.34269e+13 -2.73279e+08 1969.33 -4.69634e+13 7.70927e+07 -1073.5 3.72944e+13 3.94993e+07 14912 ENERGY: 812 6495.4672 8348.0714 5279.0518 57.9870 -30952.1111 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 813 3.34269e+13 -2.73278e+08 1930.49 -4.69634e+13 7.70919e+07 -945.981 3.72944e+13 3.94998e+07 14744.2 GPRESSURE: 813 3.34269e+13 -2.73278e+08 1936.66 -4.69634e+13 7.7092e+07 -957.919 3.72944e+13 3.94998e+07 14760.9 ENERGY: 813 6479.3043 8337.4458 5277.2507 58.9684 -30954.4237 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 814 3.34269e+13 -2.73278e+08 1834.37 -4.69634e+13 7.70909e+07 -807.812 3.72944e+13 3.95005e+07 14607.7 GPRESSURE: 814 3.34269e+13 -2.73278e+08 1841.75 -4.69634e+13 7.70909e+07 -820.578 3.72944e+13 3.95004e+07 14627.8 ENERGY: 814 6455.5521 8322.3964 5273.7983 61.0896 -30959.0726 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 815 3.34269e+13 -2.73276e+08 1579.13 -4.69634e+13 7.70894e+07 -753.894 3.72944e+13 3.94999e+07 14970.9 GPRESSURE: 815 3.34269e+13 -2.73276e+08 1589.55 -4.69634e+13 7.70894e+07 -768.383 3.72944e+13 3.94999e+07 15002.5 ENERGY: 815 6440.7722 8317.1384 5267.5057 65.9978 -30968.6207 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000993875 155.125 -105694 72467 389694 PRESSURE: 816 3.34269e+13 -2.73278e+08 1878.33 -4.69634e+13 7.70913e+07 -852.593 3.72944e+13 3.95003e+07 14638.5 GPRESSURE: 816 3.34269e+13 -2.73278e+08 1885.19 -4.69634e+13 7.70913e+07 -865.015 3.72944e+13 3.95003e+07 14657.1 ENERGY: 816 6464.0405 8327.6321 5275.2056 60.1839 -30957.1383 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000331292 10.0625 -105694 934.912 72467 PRESSURE: 817 3.34269e+13 -2.73278e+08 1884.12 -4.69634e+13 7.70913e+07 -860.213 3.72944e+13 3.95002e+07 14645.8 GPRESSURE: 817 3.34269e+13 -2.73278e+08 1890.91 -4.69634e+13 7.70914e+07 -872.586 3.72944e+13 3.95002e+07 14664.1 ENERGY: 817 6465.3926 8328.4858 5275.4070 60.0590 -30956.8661 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000193902 10.125 -105694 -9402.7 934.912 PRESSURE: 818 3.34269e+13 -2.73278e+08 1881.97 -4.69634e+13 7.70913e+07 -857.347 3.72944e+13 3.95003e+07 14643 GPRESSURE: 818 3.34269e+13 -2.73278e+08 1888.79 -4.69634e+13 7.70913e+07 -869.739 3.72944e+13 3.95002e+07 14661.4 ENERGY: 818 6464.8847 8328.1646 5275.3319 60.1054 -30956.9676 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.93902e-05 0.0625 -9402.7 -5546.42 934.912 PRESSURE: 819 3.34269e+13 -2.73278e+08 1881.04 -4.69634e+13 7.70913e+07 -856.099 3.72944e+13 3.95003e+07 14641.8 GPRESSURE: 819 3.34269e+13 -2.73278e+08 1887.87 -4.69634e+13 7.70913e+07 -868.498 3.72944e+13 3.95002e+07 14660.2 ENERGY: 819 6464.6641 8328.0253 5275.2991 60.1258 -30957.0117 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.03796e-05 0.125 -9402.7 -5546.42 -3861.46 PRESSURE: 820 3.34269e+13 -2.73278e+08 1881.88 -4.69634e+13 7.70913e+07 -857.222 3.72944e+13 3.95003e+07 14642.9 GPRESSURE: 820 3.34269e+13 -2.73278e+08 1888.7 -4.69634e+13 7.70913e+07 -869.614 3.72944e+13 3.95002e+07 14661.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 6464.8626 8328.1506 5275.3286 60.1075 -30956.9720 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.15958e-06 0.1875 -5546.42 -5377.85 -3861.46 PRESSURE: 821 3.34269e+13 -2.73278e+08 1881.8 -4.69634e+13 7.70913e+07 -857.118 3.72944e+13 3.95003e+07 14642.8 GPRESSURE: 821 3.34269e+13 -2.73278e+08 1888.62 -4.69634e+13 7.70913e+07 -869.511 3.72944e+13 3.95002e+07 14661.2 ENERGY: 821 6464.8427 8328.1381 5275.3257 60.1093 -30956.9757 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.00319e-07 0.0625 -5546.42 -5377.85 -5226.16 PRESSURE: 822 3.34269e+13 -2.73278e+08 1881.87 -4.69634e+13 7.70913e+07 -857.209 3.72944e+13 3.95003e+07 14642.9 GPRESSURE: 822 3.34269e+13 -2.73278e+08 1888.69 -4.69634e+13 7.70913e+07 -869.602 3.72944e+13 3.95002e+07 14661.3 ENERGY: 822 6464.8606 8328.1494 5275.3283 60.1076 -30956.9720 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.44394e-07 0.0625 -5546.42 -5377.85 -5362.68 PRESSURE: 823 3.34269e+13 -2.73278e+08 1881.88 -4.69634e+13 7.70913e+07 -857.222 3.72944e+13 3.95003e+07 14642.9 GPRESSURE: 823 3.34269e+13 -2.73278e+08 1888.7 -4.69634e+13 7.70913e+07 -869.614 3.72944e+13 3.95002e+07 14661.3 ENERGY: 823 6464.8624 8328.1505 5275.3286 60.1075 -30956.9719 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.18801e-07 0.1875 -5546.42 -5377.85 -5376.34 PRESSURE: 824 3.34269e+13 -2.73278e+08 1881.88 -4.69634e+13 7.70913e+07 -857.223 3.72944e+13 3.95003e+07 14642.9 GPRESSURE: 824 3.34269e+13 -2.73278e+08 1888.7 -4.69634e+13 7.70913e+07 -869.615 3.72944e+13 3.95002e+07 14661.3 ENERGY: 824 6464.8626 8328.1506 5275.3286 60.1075 -30956.9722 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.16242e-07 0.0625 -5546.42 -5377.85 -5377.7 PRESSURE: 825 3.34269e+13 -2.73278e+08 1881.88 -4.69634e+13 7.70913e+07 -857.223 3.72944e+13 3.95003e+07 14642.9 GPRESSURE: 825 3.34269e+13 -2.73278e+08 1888.7 -4.69634e+13 7.70913e+07 -869.616 3.72944e+13 3.95002e+07 14661.3 ENERGY: 825 6464.8626 8328.1506 5275.3286 60.1075 -30956.9720 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.15986e-07 0.1875 -5546.42 -5377.85 -5377.84 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 27.9434 PRESSURE: 826 3.34269e+13 -2.73279e+08 2099.15 -4.69634e+13 7.70925e+07 -1282.88 3.72944e+13 3.95001e+07 14544.5 GPRESSURE: 826 3.34269e+13 -2.73279e+08 2106.35 -4.69634e+13 7.70925e+07 -1293.67 3.72944e+13 3.95001e+07 14566 ENERGY: 826 6447.7860 8316.3152 5271.6293 56.3712 -30959.9717 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 827 3.34269e+13 -2.73279e+08 2257.75 -4.69634e+13 7.70937e+07 -1735.6 3.72944e+13 3.94994e+07 14659.2 GPRESSURE: 827 3.34269e+13 -2.73279e+08 2265.59 -4.69634e+13 7.70937e+07 -1744.75 3.72944e+13 3.94993e+07 14685.2 ENERGY: 827 6438.3873 8309.3132 5268.0765 52.9553 -30963.0060 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 828 3.34269e+13 -2.7328e+08 2422.89 -4.69634e+13 7.70974e+07 -3011.35 3.72944e+13 3.94951e+07 15748.7 GPRESSURE: 828 3.34269e+13 -2.7328e+08 2432.85 -4.69634e+13 7.70974e+07 -3017.13 3.72944e+13 3.94951e+07 15787.2 ENERGY: 828 6442.1562 8310.2758 5261.4183 47.0708 -30969.1270 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000942082 96.0625 -153626 -16093.7 350066 PRESSURE: 829 3.34269e+13 -2.73279e+08 2283.31 -4.69634e+13 7.7094e+07 -1835.04 3.72944e+13 3.94991e+07 14711 GPRESSURE: 829 3.34269e+13 -2.73279e+08 2291.31 -4.69634e+13 7.7094e+07 -1843.85 3.72944e+13 3.94991e+07 14738 ENERGY: 829 6437.4158 8308.5034 5267.3837 52.3103 -30963.6161 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000628054 96.1875 -16093.7 13883.1 350066 PRESSURE: 830 3.34269e+13 -2.73279e+08 2272.36 -4.69634e+13 7.70938e+07 -1791.05 3.72944e+13 3.94992e+07 14687.1 GPRESSURE: 830 3.34269e+13 -2.73279e+08 2280.29 -4.69634e+13 7.70939e+07 -1800 3.72944e+13 3.94992e+07 14713.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 6437.8036 8308.8331 5267.6860 52.5908 -30963.3492 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.28054e-05 0.1875 -16093.7 646.226 13883.1 PRESSURE: 831 3.34269e+13 -2.73279e+08 2270.93 -4.69634e+13 7.70938e+07 -1785.46 3.72944e+13 3.94992e+07 14684.2 GPRESSURE: 831 3.34269e+13 -2.73279e+08 2278.85 -4.69634e+13 7.70938e+07 -1794.44 3.72944e+13 3.94992e+07 14710.7 ENERGY: 831 6437.8577 8308.8783 5267.7249 52.6271 -30963.3150 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.53401e-05 0.4375 -16093.7 -1042.34 646.226 PRESSURE: 832 3.34269e+13 -2.73279e+08 2271.08 -4.69634e+13 7.70938e+07 -1786.01 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 832 3.34269e+13 -2.73279e+08 2279 -4.69634e+13 7.70938e+07 -1794.99 3.72944e+13 3.94992e+07 14711 ENERGY: 832 6437.8522 8308.8737 5267.7210 52.6235 -30963.3188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.53401e-06 0.25 -1042.34 -873.628 646.226 PRESSURE: 833 3.34269e+13 -2.73279e+08 2271.21 -4.69634e+13 7.70938e+07 -1786.52 3.72944e+13 3.94992e+07 14684.7 GPRESSURE: 833 3.34269e+13 -2.73279e+08 2279.13 -4.69634e+13 7.70938e+07 -1795.49 3.72944e+13 3.94992e+07 14711.2 ENERGY: 833 6437.8473 8308.8696 5267.7175 52.6202 -30963.3214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.71463e-07 0.1875 -1042.34 -873.628 -721.76 PRESSURE: 834 3.34269e+13 -2.73279e+08 2271.09 -4.69634e+13 7.70938e+07 -1786.06 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 834 3.34269e+13 -2.73279e+08 2279.01 -4.69634e+13 7.70938e+07 -1795.04 3.72944e+13 3.94992e+07 14711 ENERGY: 834 6437.8517 8308.8733 5267.7207 52.6232 -30963.3188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.85207e-07 0.0625 -1042.34 -873.628 -858.442 PRESSURE: 835 3.34269e+13 -2.73279e+08 2271.08 -4.69634e+13 7.70938e+07 -1786.02 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 835 3.34269e+13 -2.73279e+08 2279 -4.69634e+13 7.70938e+07 -1794.99 3.72944e+13 3.94992e+07 14711 ENERGY: 835 6437.8522 8308.8737 5267.7210 52.6234 -30963.3185 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.56582e-07 0.1875 -1042.34 -873.628 -872.109 PRESSURE: 836 3.34269e+13 -2.73279e+08 2271.07 -4.69634e+13 7.70938e+07 -1786.01 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 836 3.34269e+13 -2.73279e+08 2278.99 -4.69634e+13 7.70938e+07 -1794.99 3.72944e+13 3.94992e+07 14711 ENERGY: 836 6437.8522 8308.8737 5267.7210 52.6235 -30963.3186 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.53719e-07 0.1875 -1042.34 -873.628 -873.476 PRESSURE: 837 3.34269e+13 -2.73279e+08 2271.08 -4.69634e+13 7.70938e+07 -1786.01 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 837 3.34269e+13 -2.73279e+08 2279 -4.69634e+13 7.70938e+07 -1794.99 3.72944e+13 3.94992e+07 14711 ENERGY: 837 6437.8522 8308.8737 5267.7210 52.6235 -30963.3188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.53433e-07 0.0625 -1042.34 -873.628 -873.613 PRESSURE: 838 3.34269e+13 -2.73279e+08 2271.08 -4.69634e+13 7.70938e+07 -1786.01 3.72944e+13 3.94992e+07 14684.5 GPRESSURE: 838 3.34269e+13 -2.73279e+08 2279 -4.69634e+13 7.70938e+07 -1794.99 3.72944e+13 3.94992e+07 14711 ENERGY: 838 6437.8522 8308.8737 5267.7210 52.6235 -30963.3188 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.53405e-07 0.0625 -1042.34 -873.628 -873.626 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 29.9418 PRESSURE: 839 3.34269e+13 -2.73279e+08 1996.67 -4.69634e+13 7.70929e+07 -1329.96 3.72944e+13 3.95002e+07 14301.2 GPRESSURE: 839 3.34269e+13 -2.73279e+08 2004.18 -4.69634e+13 7.70929e+07 -1338.19 3.72944e+13 3.95002e+07 14330.2 ENERGY: 839 6450.8335 8295.7367 5264.6296 56.8177 -30966.3796 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 840 3.34269e+13 -2.73278e+08 1684.42 -4.69634e+13 7.7092e+07 -921.903 3.72944e+13 3.95005e+07 14110.3 GPRESSURE: 840 3.34269e+13 -2.73278e+08 1691.66 -4.69634e+13 7.7092e+07 -929.362 3.72944e+13 3.95005e+07 14143.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 6471.2237 8287.8263 5261.7017 61.6426 -30969.4832 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 841 3.34269e+13 -2.73276e+08 904.378 -4.69634e+13 7.70902e+07 -99.0739 3.72944e+13 3.94998e+07 14219.6 GPRESSURE: 841 3.34269e+13 -2.73276e+08 911.642 -4.69634e+13 7.70902e+07 -104.953 3.72944e+13 3.94997e+07 14263.8 ENERGY: 841 6535.7326 8287.7409 5256.3559 73.3989 -30975.8529 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000860443 54 -157555 -28867.3 217661 PRESSURE: 842 3.34269e+13 -2.73278e+08 1604.69 -4.69634e+13 7.70918e+07 -828.595 3.72944e+13 3.95005e+07 14090.3 GPRESSURE: 842 3.34269e+13 -2.73278e+08 1611.89 -4.69634e+13 7.70918e+07 -835.872 3.72944e+13 3.95005e+07 14124.2 ENERGY: 842 6477.1217 8286.7290 5261.0388 62.8719 -30970.2183 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000573629 55 -28867.3 292.793 217661 PRESSURE: 843 3.34269e+13 -2.73278e+08 1612.79 -4.69634e+13 7.70918e+07 -837.885 3.72944e+13 3.95005e+07 14091.9 GPRESSURE: 843 3.34269e+13 -2.73278e+08 1619.99 -4.69634e+13 7.70918e+07 -845.18 3.72944e+13 3.95005e+07 14125.7 ENERGY: 843 6476.5125 8286.8257 5261.1047 62.7473 -30970.1449 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.73108e-05 1 -28867.3 -2611.28 292.793 PRESSURE: 844 3.34269e+13 -2.73278e+08 1608.74 -4.69634e+13 7.70918e+07 -833.247 3.72944e+13 3.95005e+07 14091.1 GPRESSURE: 844 3.34269e+13 -2.73278e+08 1615.94 -4.69634e+13 7.70918e+07 -840.533 3.72944e+13 3.95005e+07 14124.9 ENERGY: 844 6476.8166 8286.7770 5261.0718 62.8096 -30970.1819 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.39453e-05 1 -28867.3 -2611.28 -1159.01 PRESSURE: 845 3.34269e+13 -2.73278e+08 1612.39 -4.69634e+13 7.70918e+07 -837.443 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 845 3.34269e+13 -2.73278e+08 1619.59 -4.69634e+13 7.70918e+07 -844.737 3.72944e+13 3.95005e+07 14125.6 ENERGY: 845 6476.5429 8286.8208 5261.1014 62.7535 -30970.1483 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.36554e-06 0.125 -2611.28 -2466.03 -1159.01 PRESSURE: 846 3.34269e+13 -2.73278e+08 1612.03 -4.69634e+13 7.70918e+07 -837.023 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 846 3.34269e+13 -2.73278e+08 1619.23 -4.69634e+13 7.70918e+07 -844.316 3.72944e+13 3.95005e+07 14125.5 ENERGY: 846 6476.5702 8286.8164 5261.0984 62.7591 -30970.1518 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.39453e-07 0.125 -2611.28 -2466.03 -2335.31 PRESSURE: 847 3.34269e+13 -2.73278e+08 1612.36 -4.69634e+13 7.70918e+07 -837.395 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 847 3.34269e+13 -2.73278e+08 1619.56 -4.69634e+13 7.70918e+07 -844.689 3.72944e+13 3.95005e+07 14125.6 ENERGY: 847 6476.5456 8286.8204 5261.1011 62.7541 -30970.1488 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.02899e-07 0.125 -2466.03 -2452.96 -2335.31 PRESSURE: 848 3.34269e+13 -2.73278e+08 1612.4 -4.69634e+13 7.70918e+07 -837.284 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 848 3.34269e+13 -2.73278e+08 1619.6 -4.69634e+13 7.70918e+07 -844.577 3.72944e+13 3.95005e+07 14125.6 ENERGY: 848 6476.5481 8286.8200 5261.1008 62.7546 -30970.1489 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.72609e-07 0.125 -2452.96 -2441.2 -2335.31 PRESSURE: 849 3.34269e+13 -2.73278e+08 1612.29 -4.69634e+13 7.70918e+07 -837.329 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 849 3.34269e+13 -2.73278e+08 1619.5 -4.69634e+13 7.70918e+07 -844.622 3.72944e+13 3.95005e+07 14125.6 ENERGY: 849 6476.5503 8286.8196 5261.1006 62.7550 -30970.1493 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.17957e-08 0.0625 -2452.96 -2441.2 -2430.61 PRESSURE: 850 3.34269e+13 -2.73278e+08 1612.32 -4.69634e+13 7.70918e+07 -837.357 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 850 3.34269e+13 -2.73278e+08 1619.52 -4.69634e+13 7.70918e+07 -844.651 3.72944e+13 3.95005e+07 14125.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 6476.5483 8286.8200 5261.1008 62.7546 -30970.1488 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.97144e-08 0.0625 -2452.96 -2441.2 -2440.14 PRESSURE: 851 3.34269e+13 -2.73278e+08 1612.33 -4.69634e+13 7.70918e+07 -837.363 3.72944e+13 3.95005e+07 14091.8 GPRESSURE: 851 3.34269e+13 -2.73278e+08 1619.53 -4.69634e+13 7.70918e+07 -844.657 3.72944e+13 3.95005e+07 14125.6 ENERGY: 851 6476.5481 8286.8200 5261.1008 62.7546 -30970.1488 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.45348e-09 0.0625 -2441.2 -2441.09 -2440.14 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 28.1802 PRESSURE: 852 3.34269e+13 -2.73279e+08 1806.74 -4.69634e+13 7.70923e+07 -896.613 3.72944e+13 3.94994e+07 14552.3 GPRESSURE: 852 3.34269e+13 -2.73279e+08 1812.88 -4.69634e+13 7.70923e+07 -903.294 3.72944e+13 3.94994e+07 14585.3 ENERGY: 852 6439.9600 8274.0001 5257.4261 57.0564 -30973.5333 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 853 3.34269e+13 -2.73279e+08 1988.02 -4.69634e+13 7.70929e+07 -1038.66 3.72944e+13 3.9498e+07 15127.6 GPRESSURE: 853 3.34269e+13 -2.73279e+08 1993.1 -4.69634e+13 7.7093e+07 -1044.68 3.72944e+13 3.94979e+07 15160.9 ENERGY: 853 6410.1594 8266.2073 5253.9021 51.8904 -30976.9254 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 854 3.34269e+13 -2.7328e+08 2300.57 -4.69634e+13 7.70957e+07 -1750.35 3.72944e+13 3.94931e+07 16880.3 GPRESSURE: 854 3.34269e+13 -2.7328e+08 2303.6 -4.69634e+13 7.70957e+07 -1754.92 3.72944e+13 3.94931e+07 16918.1 ENERGY: 854 6370.1586 8266.2385 5247.3174 43.1623 -30983.6836 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000859036 95.0625 -163100 -20349.9 388033 PRESSURE: 855 3.34269e+13 -2.73279e+08 2022.56 -4.69634e+13 7.70931e+07 -1079.9 3.72944e+13 3.94976e+07 15260.9 GPRESSURE: 855 3.34269e+13 -2.73279e+08 2027.43 -4.69634e+13 7.70931e+07 -1085.78 3.72944e+13 3.94976e+07 15294.5 ENERGY: 855 6404.9946 8265.2648 5253.2156 50.9214 -30977.6041 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00057269 95.375 -20349.9 11970.8 388033 PRESSURE: 856 3.34269e+13 -2.73279e+08 2010.79 -4.69634e+13 7.70931e+07 -1065.17 3.72944e+13 3.94977e+07 15214.3 GPRESSURE: 856 3.34269e+13 -2.73279e+08 2015.73 -4.69634e+13 7.70931e+07 -1071.1 3.72944e+13 3.94977e+07 15247.8 ENERGY: 856 6406.7389 8265.5651 5253.4507 51.2518 -30977.3713 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.7269e-05 0.375 -20349.9 707.009 11970.8 PRESSURE: 857 3.34269e+13 -2.73279e+08 2008.54 -4.69634e+13 7.70931e+07 -1062.43 3.72944e+13 3.94978e+07 15205.5 GPRESSURE: 857 3.34269e+13 -2.73279e+08 2013.5 -4.69634e+13 7.70931e+07 -1068.37 3.72944e+13 3.94977e+07 15239 ENERGY: 857 6407.0758 8265.6253 5253.4957 51.3153 -30977.3262 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.76002e-05 0.375 -20349.9 -1426.62 707.009 PRESSURE: 858 3.34269e+13 -2.73279e+08 2009.66 -4.69634e+13 7.70931e+07 -1063.79 3.72944e+13 3.94977e+07 15209.9 GPRESSURE: 858 3.34269e+13 -2.73279e+08 2014.61 -4.69634e+13 7.70931e+07 -1069.73 3.72944e+13 3.94977e+07 15243.4 ENERGY: 858 6406.9072 8265.5951 5253.4732 51.2835 -30977.3489 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.76002e-06 0 -1426.62 -360.598 707.009 PRESSURE: 859 3.34269e+13 -2.73279e+08 2010.23 -4.69634e+13 7.70931e+07 -1064.47 3.72944e+13 3.94977e+07 15212.1 GPRESSURE: 859 3.34269e+13 -2.73279e+08 2015.17 -4.69634e+13 7.70931e+07 -1070.4 3.72944e+13 3.94977e+07 15245.6 ENERGY: 859 6406.8230 8265.5801 5253.4620 51.2677 -30977.3598 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.82002e-06 0.0625 -1426.62 -360.598 173.008 PRESSURE: 860 3.34269e+13 -2.73279e+08 2009.72 -4.69634e+13 7.70931e+07 -1063.86 3.72944e+13 3.94977e+07 15210.2 GPRESSURE: 860 3.34269e+13 -2.73279e+08 2014.67 -4.69634e+13 7.70931e+07 -1069.79 3.72944e+13 3.94977e+07 15243.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 6406.8988 8265.5936 5253.4721 51.2819 -30977.3498 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.40006e-07 0.0625 -360.598 -307.255 173.008 PRESSURE: 861 3.34269e+13 -2.73279e+08 2009.77 -4.69634e+13 7.70931e+07 -1063.92 3.72944e+13 3.94977e+07 15210.4 GPRESSURE: 861 3.34269e+13 -2.73279e+08 2014.72 -4.69634e+13 7.70931e+07 -1069.86 3.72944e+13 3.94977e+07 15243.8 ENERGY: 861 6406.8912 8265.5922 5253.4711 51.2805 -30977.3512 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.46006e-07 0.0625 -307.255 -259.245 173.008 PRESSURE: 862 3.34269e+13 -2.73279e+08 2009.81 -4.69634e+13 7.70931e+07 -1063.97 3.72944e+13 3.94977e+07 15210.5 GPRESSURE: 862 3.34269e+13 -2.73279e+08 2014.76 -4.69634e+13 7.70931e+07 -1069.91 3.72944e+13 3.94977e+07 15244 ENERGY: 862 6406.8844 8265.5910 5253.4702 51.2792 -30977.3512 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.60741e-07 0.0625 -307.255 -259.245 -216.03 PRESSURE: 863 3.34269e+13 -2.73279e+08 2009.77 -4.69634e+13 7.70931e+07 -1063.93 3.72944e+13 3.94977e+07 15210.4 GPRESSURE: 863 3.34269e+13 -2.73279e+08 2014.72 -4.69634e+13 7.70931e+07 -1069.86 3.72944e+13 3.94977e+07 15243.8 ENERGY: 863 6406.8905 8265.5921 5253.4710 51.2804 -30977.3509 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.61405e-08 0.0625 -259.245 -254.924 -216.03 PRESSURE: 864 3.34269e+13 -2.73279e+08 2009.77 -4.69634e+13 7.70931e+07 -1063.93 3.72944e+13 3.94977e+07 15210.4 GPRESSURE: 864 3.34269e+13 -2.73279e+08 2014.72 -4.69634e+13 7.70931e+07 -1069.87 3.72944e+13 3.94977e+07 15243.9 ENERGY: 864 6406.8899 8265.5920 5253.4709 51.2803 -30977.3510 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.85264e-08 0.125 -254.924 -251.037 -216.03 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 35.0597 PRESSURE: 865 3.34269e+13 -2.73279e+08 1951.21 -4.69634e+13 7.7093e+07 -1153.32 3.72944e+13 3.95005e+07 14411.5 GPRESSURE: 865 3.34269e+13 -2.73279e+08 1954.96 -4.69634e+13 7.70931e+07 -1156.8 3.72944e+13 3.95005e+07 14442.9 ENERGY: 865 6398.2962 8253.4874 5249.9177 51.5260 -30982.4559 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 866 3.34269e+13 -2.73278e+08 1781.79 -4.69634e+13 7.70937e+07 -1457.38 3.72944e+13 3.9504e+07 13383.4 GPRESSURE: 866 3.34269e+13 -2.73278e+08 1784.3 -4.69634e+13 7.70937e+07 -1458.34 3.72944e+13 3.9504e+07 13414.3 ENERGY: 866 6396.1621 8246.9537 5246.5618 51.7986 -30987.4530 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000493976 56.75 -350597 -104429 187918 PRESSURE: 867 3.34269e+13 -2.73279e+08 1904.39 -4.69634e+13 7.70932e+07 -1239.71 3.72944e+13 3.95017e+07 14067.3 GPRESSURE: 867 3.34269e+13 -2.73279e+08 1907.69 -4.69634e+13 7.70932e+07 -1242.26 3.72944e+13 3.95017e+07 14098.4 ENERGY: 867 6396.7506 8250.4127 5248.6506 51.6238 -30984.3206 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000246988 13.9375 -104429 -3588.89 187918 PRESSURE: 868 3.34269e+13 -2.73279e+08 1894.81 -4.69634e+13 7.70932e+07 -1257.32 3.72944e+13 3.95019e+07 14005.1 GPRESSURE: 868 3.34269e+13 -2.73279e+08 1898.02 -4.69634e+13 7.70933e+07 -1259.72 3.72944e+13 3.95019e+07 14036.1 ENERGY: 868 6396.5763 8249.9669 5248.4382 51.6408 -30984.6362 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000107093 4.9375 -104429 -3588.89 14296.4 PRESSURE: 869 3.34269e+13 -2.73279e+08 1902.17 -4.69634e+13 7.70932e+07 -1243.77 3.72944e+13 3.95017e+07 14052.8 GPRESSURE: 869 3.34269e+13 -2.73279e+08 1905.44 -4.69634e+13 7.70932e+07 -1246.29 3.72944e+13 3.95017e+07 14083.8 ENERGY: 869 6396.7072 8250.3056 5248.6004 51.6278 -30984.3953 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.55439e-05 0.125 -3588.89 606.841 14296.4 PRESSURE: 870 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70932e+07 -1243.36 3.72944e+13 3.95017e+07 14054.2 GPRESSURE: 870 3.34269e+13 -2.73279e+08 1905.66 -4.69634e+13 7.70932e+07 -1245.89 3.72944e+13 3.95017e+07 14085.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 6396.7114 8250.3162 5248.6055 51.6274 -30984.3877 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.66537e-06 0.125 -3588.89 186.664 606.841 PRESSURE: 871 3.34269e+13 -2.73279e+08 1902.59 -4.69634e+13 7.70932e+07 -1243 3.72944e+13 3.95017e+07 14055.6 GPRESSURE: 871 3.34269e+13 -2.73279e+08 1905.87 -4.69634e+13 7.70932e+07 -1245.53 3.72944e+13 3.95017e+07 14086.6 ENERGY: 871 6396.7153 8250.3258 5248.6100 51.6271 -30984.3813 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.9642e-07 0.0625 -191.38 186.664 606.841 PRESSURE: 872 3.34269e+13 -2.73279e+08 1902.41 -4.69634e+13 7.70932e+07 -1243.34 3.72944e+13 3.95017e+07 14054.4 GPRESSURE: 872 3.34269e+13 -2.73279e+08 1905.68 -4.69634e+13 7.70932e+07 -1245.86 3.72944e+13 3.95017e+07 14085.4 ENERGY: 872 6396.7118 8250.3172 5248.6059 51.6274 -30984.3871 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.99525e-07 0.0625 148.855 186.664 606.841 PRESSURE: 873 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70932e+07 -1243.36 3.72944e+13 3.95017e+07 14054.3 GPRESSURE: 873 3.34269e+13 -2.73279e+08 1905.67 -4.69634e+13 7.70932e+07 -1245.88 3.72944e+13 3.95017e+07 14085.3 ENERGY: 873 6396.7115 8250.3163 5248.6055 51.6274 -30984.3876 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.69836e-07 0.0625 182.882 186.664 606.841 PRESSURE: 874 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70932e+07 -1243.36 3.72944e+13 3.95017e+07 14054.2 GPRESSURE: 874 3.34269e+13 -2.73279e+08 1905.67 -4.69634e+13 7.70932e+07 -1245.89 3.72944e+13 3.95017e+07 14085.3 ENERGY: 874 6396.7114 8250.3163 5248.6055 51.6274 -30984.3876 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.29883e-09 0.0625 182.882 186.287 186.664 PRESSURE: 875 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70932e+07 -1243.36 3.72944e+13 3.95017e+07 14054.2 GPRESSURE: 875 3.34269e+13 -2.73279e+08 1905.67 -4.69634e+13 7.70932e+07 -1245.89 3.72944e+13 3.95017e+07 14085.3 ENERGY: 875 6396.7114 8250.3163 5248.6055 51.6274 -30984.3878 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 6.26778e-10 0.125 185.946 186.287 186.664 PRESSURE: 876 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70932e+07 -1243.36 3.72944e+13 3.95017e+07 14054.2 GPRESSURE: 876 3.34269e+13 -2.73279e+08 1905.66 -4.69634e+13 7.70932e+07 -1245.88 3.72944e+13 3.95017e+07 14085.3 ENERGY: 876 6396.7114 8250.3163 5248.6055 51.6274 -30984.3878 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.96895e-10 0.125 185.946 186.252 186.287 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 39.818 PRESSURE: 877 3.34269e+13 -2.73279e+08 1885.22 -4.69634e+13 7.70928e+07 -1182.6 3.72944e+13 3.95005e+07 14418 GPRESSURE: 877 3.34269e+13 -2.73279e+08 1888.1 -4.69634e+13 7.70928e+07 -1183.22 3.72944e+13 3.95005e+07 14447.5 ENERGY: 877 6404.5403 8247.3040 5247.0963 54.1367 -30986.5437 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 878 3.34269e+13 -2.73279e+08 1821.52 -4.69634e+13 7.70923e+07 -1090.93 3.72944e+13 3.94994e+07 14736.2 GPRESSURE: 878 3.34269e+13 -2.73279e+08 1824.01 -4.69634e+13 7.70924e+07 -1089.69 3.72944e+13 3.94993e+07 14764.7 ENERGY: 878 6414.5007 8245.8619 5245.6348 56.7869 -30988.6776 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 879 3.34269e+13 -2.73278e+08 1547.3 -4.69634e+13 7.7091e+07 -784.434 3.72944e+13 3.94974e+07 15292.1 GPRESSURE: 879 3.34269e+13 -2.73278e+08 1549.03 -4.69634e+13 7.7091e+07 -779.515 3.72944e+13 3.94974e+07 15320.1 ENERGY: 879 6441.1005 8247.7473 5242.8440 62.4882 -30992.8786 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.0003437 19.9375 -246457 -101317 185889 PRESSURE: 880 3.34269e+13 -2.73278e+08 1747.69 -4.69634e+13 7.70919e+07 -1003.32 3.72944e+13 3.94986e+07 14942 GPRESSURE: 880 3.34269e+13 -2.73278e+08 1749.91 -4.69634e+13 7.70919e+07 -1000.76 3.72944e+13 3.94986e+07 14970.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 6422.8817 8245.7991 5244.6269 58.7462 -30990.1758 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000229133 13.75 -101317 -199.34 185889 PRESSURE: 881 3.34269e+13 -2.73278e+08 1731.55 -4.69634e+13 7.70918e+07 -985.053 3.72944e+13 3.94985e+07 14978.2 GPRESSURE: 881 3.34269e+13 -2.73278e+08 1733.72 -4.69634e+13 7.70919e+07 -982.26 3.72944e+13 3.94985e+07 15006.3 ENERGY: 881 6424.5313 8245.8738 5244.4454 59.1107 -30990.4477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.59421e-05 4.1875 -101317 -199.34 18230.3 PRESSURE: 882 3.34269e+13 -2.73278e+08 1746.11 -4.69634e+13 7.70919e+07 -1001.53 3.72944e+13 3.94986e+07 14945.6 GPRESSURE: 882 3.34269e+13 -2.73278e+08 1748.33 -4.69634e+13 7.70919e+07 -998.947 3.72944e+13 3.94986e+07 14973.7 ENERGY: 882 6423.0450 8245.8053 5244.6087 58.7825 -30990.2034 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.4799e-05 0.1875 -199.34 1643.11 18230.3 PRESSURE: 883 3.34269e+13 -2.73278e+08 1746.89 -4.69634e+13 7.70919e+07 -1002.43 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 883 3.34269e+13 -2.73278e+08 1749.11 -4.69634e+13 7.70919e+07 -999.859 3.72944e+13 3.94986e+07 14971.9 ENERGY: 883 6422.9633 8245.8022 5244.6178 58.7643 -30990.1895 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.4799e-06 0.125 -199.34 721.868 1643.11 PRESSURE: 884 3.34269e+13 -2.73278e+08 1746.98 -4.69634e+13 7.70919e+07 -1002.52 3.72944e+13 3.94986e+07 14943.6 GPRESSURE: 884 3.34269e+13 -2.73278e+08 1749.2 -4.69634e+13 7.70919e+07 -999.955 3.72944e+13 3.94986e+07 14971.7 ENERGY: 884 6422.9551 8245.8019 5244.6187 58.7625 -30990.1879 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.13945e-07 0.125 629.746 721.868 1643.11 PRESSURE: 885 3.34269e+13 -2.73278e+08 1746.9 -4.69634e+13 7.70919e+07 -1002.44 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 885 3.34269e+13 -2.73278e+08 1749.13 -4.69634e+13 7.70919e+07 -999.869 3.72944e+13 3.94986e+07 14971.9 ENERGY: 885 6422.9625 8245.8021 5244.6179 58.7642 -30990.1894 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.47349e-07 0.125 712.656 721.868 1643.11 PRESSURE: 886 3.34269e+13 -2.73278e+08 1746.9 -4.69634e+13 7.70919e+07 -1002.43 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 886 3.34269e+13 -2.73278e+08 1749.12 -4.69634e+13 7.70919e+07 -999.862 3.72944e+13 3.94986e+07 14971.9 ENERGY: 886 6422.9632 8245.8022 5244.6178 58.7643 -30990.1897 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.4069e-07 0.125 720.948 721.868 1643.11 PRESSURE: 887 3.34269e+13 -2.73278e+08 1746.89 -4.69634e+13 7.70919e+07 -1002.43 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 887 3.34269e+13 -2.73278e+08 1749.12 -4.69634e+13 7.70919e+07 -999.86 3.72944e+13 3.94986e+07 14971.9 ENERGY: 887 6422.9633 8245.8022 5244.6178 58.7643 -30990.1895 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.40024e-07 0.125 721.775 721.868 1643.11 PRESSURE: 888 3.34269e+13 -2.73278e+08 1746.89 -4.69634e+13 7.70919e+07 -1002.43 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 888 3.34269e+13 -2.73278e+08 1749.12 -4.69634e+13 7.70919e+07 -999.86 3.72944e+13 3.94986e+07 14971.9 ENERGY: 888 6422.9633 8245.8022 5244.6178 58.7643 -30990.1896 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.39957e-07 0.125 721.858 721.868 1643.11 PRESSURE: 889 3.34269e+13 -2.73278e+08 1746.9 -4.69634e+13 7.70919e+07 -1002.43 3.72944e+13 3.94986e+07 14943.8 GPRESSURE: 889 3.34269e+13 -2.73278e+08 1749.12 -4.69634e+13 7.70919e+07 -999.861 3.72944e+13 3.94986e+07 14971.9 ENERGY: 889 6422.9633 8245.8022 5244.6178 58.7643 -30990.1895 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.39951e-07 0.125 721.866 721.868 1643.11 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 29.8488 PRESSURE: 890 3.34269e+13 -2.73279e+08 1797.91 -4.69634e+13 7.70926e+07 -1209.16 3.72944e+13 3.94991e+07 14741.9 GPRESSURE: 890 3.34269e+13 -2.73279e+08 1800.48 -4.69634e+13 7.70926e+07 -1205.04 3.72944e+13 3.94991e+07 14768.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 6420.8447 8241.6879 5242.6392 56.6908 -30992.2745 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 891 3.34269e+13 -2.73279e+08 1817.19 -4.69634e+13 7.70932e+07 -1383.56 3.72944e+13 3.94996e+07 14553.2 GPRESSURE: 891 3.34269e+13 -2.73279e+08 1820.15 -4.69634e+13 7.70932e+07 -1377.91 3.72944e+13 3.94996e+07 14579.4 ENERGY: 891 6420.1435 8238.7763 5240.7021 54.6996 -30994.3620 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 892 3.34269e+13 -2.73279e+08 1777.81 -4.69634e+13 7.70941e+07 -1655.33 3.72944e+13 3.95005e+07 14194.6 GPRESSURE: 892 3.34269e+13 -2.73279e+08 1781.71 -4.69634e+13 7.70941e+07 -1646.68 3.72944e+13 3.95004e+07 14220.2 ENERGY: 892 6422.9965 8236.5732 5236.9602 50.9631 -30998.5495 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 893 3.34269e+13 -2.73278e+08 1456.43 -4.69634e+13 7.7095e+07 -1969.86 3.72944e+13 3.95024e+07 13438.1 GPRESSURE: 893 3.34269e+13 -2.73278e+08 1462.73 -4.69634e+13 7.70951e+07 -1955.49 3.72944e+13 3.95024e+07 13467.1 ENERGY: 893 6446.0941 8246.6569 5230.0674 44.4678 -31007.0182 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000773283 59.5 -141012 -5235.27 230896 PRESSURE: 894 3.34269e+13 -2.73279e+08 1759.22 -4.69634e+13 7.70942e+07 -1699.27 3.72944e+13 3.95006e+07 14123.4 GPRESSURE: 894 3.34269e+13 -2.73279e+08 1763.33 -4.69634e+13 7.70942e+07 -1690.03 3.72944e+13 3.95006e+07 14149.1 ENERGY: 894 6424.2521 8236.7126 5236.2341 50.2551 -30999.3897 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000309313 18.4375 -141012 -5235.27 20093.5 PRESSURE: 895 3.34269e+13 -2.73279e+08 1774.18 -4.69634e+13 7.70941e+07 -1664.79 3.72944e+13 3.95005e+07 14179.7 GPRESSURE: 895 3.34269e+13 -2.73279e+08 1778.12 -4.69634e+13 7.70941e+07 -1656.02 3.72944e+13 3.95005e+07 14205.3 ENERGY: 895 6423.2402 8236.5864 5236.8076 50.8139 -30998.7255 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.15522e-05 0.375 -5235.27 108.028 20093.5 PRESSURE: 896 3.34269e+13 -2.73279e+08 1776.01 -4.69634e+13 7.70941e+07 -1660.07 3.72944e+13 3.95005e+07 14187.1 GPRESSURE: 896 3.34269e+13 -2.73279e+08 1779.93 -4.69634e+13 7.70941e+07 -1651.36 3.72944e+13 3.95005e+07 14212.8 ENERGY: 896 6423.1171 8236.5787 5236.8838 50.8885 -30998.6374 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.07874e-05 0 -5235.27 -2560.56 108.028 PRESSURE: 897 3.34269e+13 -2.73279e+08 1775.11 -4.69634e+13 7.70941e+07 -1662.43 3.72944e+13 3.95005e+07 14183.4 GPRESSURE: 897 3.34269e+13 -2.73279e+08 1779.04 -4.69634e+13 7.70941e+07 -1653.69 3.72944e+13 3.95005e+07 14209 ENERGY: 897 6423.1783 8236.5823 5236.8457 50.8512 -30998.6815 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.09057e-06 0.0625 -5235.27 -2560.56 -1225.5 PRESSURE: 898 3.34269e+13 -2.73279e+08 1775.92 -4.69634e+13 7.70941e+07 -1660.31 3.72944e+13 3.95005e+07 14186.8 GPRESSURE: 898 3.34269e+13 -2.73279e+08 1779.84 -4.69634e+13 7.70941e+07 -1651.59 3.72944e+13 3.95005e+07 14212.4 ENERGY: 898 6423.1232 8236.5791 5236.8800 50.8847 -30998.6421 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.69686e-06 0.0625 -2560.56 -2426.99 -1225.5 PRESSURE: 899 3.34269e+13 -2.73279e+08 1775.84 -4.69634e+13 7.70941e+07 -1660.52 3.72944e+13 3.95005e+07 14186.4 GPRESSURE: 899 3.34269e+13 -2.73279e+08 1779.76 -4.69634e+13 7.70941e+07 -1651.81 3.72944e+13 3.95005e+07 14212.1 ENERGY: 899 6423.1287 8236.5794 5236.8766 50.8814 -30998.6460 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.42717e-06 0.0625 -2426.99 -2306.78 -1225.5 PRESSURE: 900 3.34269e+13 -2.73279e+08 1775.76 -4.69634e+13 7.70941e+07 -1660.7 3.72944e+13 3.95005e+07 14186.1 GPRESSURE: 900 3.34269e+13 -2.73279e+08 1779.69 -4.69634e+13 7.70941e+07 -1651.99 3.72944e+13 3.95005e+07 14211.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 6423.1336 8236.5796 5236.8735 50.8783 -30998.6497 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.18446e-06 0.125 -2306.78 -2198.6 -1225.5 PRESSURE: 901 3.34269e+13 -2.73279e+08 1775.7 -4.69634e+13 7.70941e+07 -1660.88 3.72944e+13 3.95005e+07 14185.8 GPRESSURE: 901 3.34269e+13 -2.73279e+08 1779.63 -4.69634e+13 7.70941e+07 -1652.16 3.72944e+13 3.95005e+07 14211.5 ENERGY: 901 6423.1381 8236.5799 5236.8707 50.8756 -30998.6528 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.15046e-07 0.125 -2306.78 -2198.6 -2101.25 PRESSURE: 902 3.34269e+13 -2.73279e+08 1775.76 -4.69634e+13 7.70941e+07 -1660.72 3.72944e+13 3.95005e+07 14186.1 GPRESSURE: 902 3.34269e+13 -2.73279e+08 1779.69 -4.69634e+13 7.70941e+07 -1652 3.72944e+13 3.95005e+07 14211.7 ENERGY: 902 6423.1341 8236.5797 5236.8732 50.8781 -30998.6499 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.38106e-07 0.0625 -2306.78 -2198.6 -2188.87 PRESSURE: 903 3.34269e+13 -2.73279e+08 1775.77 -4.69634e+13 7.70941e+07 -1660.71 3.72944e+13 3.95005e+07 14186.1 GPRESSURE: 903 3.34269e+13 -2.73279e+08 1779.69 -4.69634e+13 7.70941e+07 -1651.99 3.72944e+13 3.95005e+07 14211.8 ENERGY: 903 6423.1337 8236.5796 5236.8735 50.8783 -30998.6497 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96601e-08 0.125 -2198.6 -2197.63 -2188.87 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 29.7482 PRESSURE: 904 3.34269e+13 -2.73279e+08 1751.58 -4.69634e+13 7.7093e+07 -1246.06 3.72944e+13 3.94986e+07 14846.1 GPRESSURE: 904 3.34269e+13 -2.73279e+08 1757.26 -4.69634e+13 7.7093e+07 -1236.06 3.72944e+13 3.94986e+07 14870.4 ENERGY: 904 6401.5714 8223.4948 5233.9405 50.7828 -31002.5243 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 905 3.34269e+13 -2.73278e+08 1584.86 -4.69634e+13 7.70915e+07 -709.86 3.72944e+13 3.94969e+07 15436.8 GPRESSURE: 905 3.34269e+13 -2.73278e+08 1592.48 -4.69634e+13 7.70915e+07 -698.578 3.72944e+13 3.94969e+07 15460.9 ENERGY: 905 6384.6467 8214.4368 5231.2014 50.7548 -31006.3774 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 906 3.34269e+13 -2.73276e+08 641.672 -4.69634e+13 7.70862e+07 1066.14 3.72944e+13 3.94933e+07 16672.7 GPRESSURE: 906 3.34269e+13 -2.73276e+08 653.709 -4.69634e+13 7.70862e+07 1080.15 3.72944e+13 3.94933e+07 16699.5 ENERGY: 906 6365.0335 8208.2680 5226.3128 50.9054 -31013.9698 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000743059 120.938 -140077 30453.9 497892 PRESSURE: 907 3.34269e+13 -2.73279e+08 1625.55 -4.69634e+13 7.70918e+07 -815.428 3.72944e+13 3.94972e+07 15335.7 GPRESSURE: 907 3.34269e+13 -2.73279e+08 1632.82 -4.69634e+13 7.70918e+07 -804.374 3.72944e+13 3.94972e+07 15359.7 ENERGY: 907 6387.2729 8215.7332 5231.6669 50.7548 -31005.7044 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000247686 14.6875 -140077 -1137.44 30453.9 PRESSURE: 908 3.34269e+13 -2.73279e+08 1621.72 -4.69634e+13 7.70918e+07 -805.119 3.72944e+13 3.94972e+07 15345.8 GPRESSURE: 908 3.34269e+13 -2.73279e+08 1629.02 -4.69634e+13 7.70918e+07 -794.042 3.72944e+13 3.94972e+07 15369.8 ENERGY: 908 6387.0039 8215.5980 5231.6200 50.7547 -31005.7721 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.33621e-05 0.6875 -1137.44 1980.99 30453.9 PRESSURE: 909 3.34269e+13 -2.73279e+08 1623.64 -4.69634e+13 7.70918e+07 -810.277 3.72944e+13 3.94972e+07 15340.7 GPRESSURE: 909 3.34269e+13 -2.73279e+08 1630.93 -4.69634e+13 7.70918e+07 -799.212 3.72944e+13 3.94972e+07 15364.7 ENERGY: 909 6387.1382 8215.6654 5231.6434 50.7547 -31005.7381 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.33621e-06 0 -1137.44 420.716 1980.99 PRESSURE: 910 3.34269e+13 -2.73279e+08 1624.59 -4.69634e+13 7.70918e+07 -812.859 3.72944e+13 3.94972e+07 15338.2 GPRESSURE: 910 3.34269e+13 -2.73279e+08 1631.87 -4.69634e+13 7.70918e+07 -801.8 3.72944e+13 3.94972e+07 15362.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 6387.2055 8215.6993 5231.6551 50.7547 -31005.7213 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.16811e-06 0.1875 -1137.44 -358.626 420.716 PRESSURE: 911 3.34269e+13 -2.73279e+08 1624.51 -4.69634e+13 7.70918e+07 -812.6 3.72944e+13 3.94972e+07 15338.5 GPRESSURE: 911 3.34269e+13 -2.73279e+08 1631.78 -4.69634e+13 7.70918e+07 -801.54 3.72944e+13 3.94972e+07 15362.5 ENERGY: 911 6387.1988 8215.6959 5231.6540 50.7547 -31005.7231 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.19246e-06 0.1875 -1137.44 -358.626 -280.714 PRESSURE: 912 3.34269e+13 -2.73279e+08 1624.59 -4.69634e+13 7.70918e+07 -812.845 3.72944e+13 3.94972e+07 15338.2 GPRESSURE: 912 3.34269e+13 -2.73279e+08 1631.86 -4.69634e+13 7.70918e+07 -801.786 3.72944e+13 3.94972e+07 15362.2 ENERGY: 912 6387.2049 8215.6989 5231.6550 50.7547 -31005.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.08405e-07 0.125 -358.626 -350.836 -280.714 PRESSURE: 913 3.34269e+13 -2.73279e+08 1624.58 -4.69634e+13 7.70918e+07 -812.808 3.72944e+13 3.94972e+07 15338.3 GPRESSURE: 913 3.34269e+13 -2.73279e+08 1631.85 -4.69634e+13 7.70918e+07 -801.748 3.72944e+13 3.94972e+07 15362.2 ENERGY: 913 6387.2042 8215.6986 5231.6549 50.7547 -31005.7218 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.0597e-08 0.1875 -358.626 -350.836 -343.823 PRESSURE: 914 3.34269e+13 -2.73279e+08 1624.59 -4.69634e+13 7.70918e+07 -812.831 3.72944e+13 3.94972e+07 15338.2 GPRESSURE: 914 3.34269e+13 -2.73279e+08 1631.86 -4.69634e+13 7.70918e+07 -801.771 3.72944e+13 3.94972e+07 15362.2 ENERGY: 914 6387.2048 8215.6989 5231.6550 50.7547 -31005.7214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.18162e-08 0.125 -358.626 -350.836 -350.134 PRESSURE: 915 3.34269e+13 -2.73279e+08 1624.59 -4.69634e+13 7.70918e+07 -812.83 3.72944e+13 3.94972e+07 15338.2 GPRESSURE: 915 3.34269e+13 -2.73279e+08 1631.86 -4.69634e+13 7.70918e+07 -801.77 3.72944e+13 3.94972e+07 15362.2 ENERGY: 915 6387.2048 8215.6989 5231.6550 50.7547 -31005.7215 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.75648e-10 0.125 -350.836 -350.766 -350.134 PRESSURE: 916 3.34269e+13 -2.73279e+08 1624.59 -4.69634e+13 7.70918e+07 -812.831 3.72944e+13 3.94972e+07 15338.2 GPRESSURE: 916 3.34269e+13 -2.73279e+08 1631.86 -4.69634e+13 7.70918e+07 -801.771 3.72944e+13 3.94972e+07 15362.2 ENERGY: 916 6387.2048 8215.6989 5231.6550 50.7547 -31005.7214 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.85373e-10 0.125 -350.836 -350.766 -350.703 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 36.8273 PRESSURE: 917 3.34269e+13 -2.73278e+08 1547.81 -4.69634e+13 7.70914e+07 -657.362 3.72944e+13 3.94996e+07 14727.4 GPRESSURE: 917 3.34269e+13 -2.73278e+08 1556.61 -4.69634e+13 7.70914e+07 -646.299 3.72944e+13 3.94996e+07 14749.5 ENERGY: 917 6377.1704 8197.8863 5228.3950 51.0503 -31011.0898 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 918 3.34269e+13 -2.73278e+08 1417.52 -4.69634e+13 7.70918e+07 -749.821 3.72944e+13 3.95024e+07 13991.9 GPRESSURE: 918 3.34269e+13 -2.73278e+08 1428.02 -4.69634e+13 7.70918e+07 -738.525 3.72944e+13 3.95024e+07 14013.5 ENERGY: 918 6372.5802 8185.5704 5225.3852 51.4215 -31016.4225 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 919 3.34269e+13 -2.73276e+08 830.837 -4.69634e+13 7.70951e+07 -1794.45 3.72944e+13 3.95111e+07 11497.2 GPRESSURE: 919 3.34269e+13 -2.73276e+08 845.24 -4.69634e+13 7.70952e+07 -1781.78 3.72944e+13 3.95111e+07 11522.3 ENERGY: 919 6381.0954 8177.1513 5220.1200 52.3965 -31026.9515 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000650184 192.062 -126865 127275 818143 PRESSURE: 920 3.34269e+13 -2.73278e+08 1490.19 -4.69634e+13 7.70915e+07 -673.573 3.72944e+13 3.95009e+07 14378.3 GPRESSURE: 920 3.34269e+13 -2.73278e+08 1499.82 -4.69634e+13 7.70915e+07 -662.423 3.72944e+13 3.95009e+07 14400 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 6374.1419 8190.9491 5226.8353 51.2292 -31013.8016 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000216728 6.9375 -126865 -1511.03 127275 PRESSURE: 921 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.541 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 921 3.34269e+13 -2.73278e+08 1493.47 -4.69634e+13 7.70916e+07 -667.381 3.72944e+13 3.9501e+07 14363.7 ENERGY: 921 6373.9243 8190.3518 5226.6875 51.2476 -31014.0646 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000106672 6.6875 -1511.03 10978 127275 PRESSURE: 922 3.34269e+13 -2.73278e+08 1484.98 -4.69634e+13 7.70915e+07 -677.547 3.72944e+13 3.9501e+07 14349.1 GPRESSURE: 922 3.34269e+13 -2.73278e+08 1494.69 -4.69634e+13 7.70916e+07 -666.389 3.72944e+13 3.9501e+07 14370.7 ENERGY: 922 6373.9651 8190.4655 5226.7159 51.2441 -31014.0142 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.80554e-05 6.6875 8571.49 10978 127275 PRESSURE: 923 3.34269e+13 -2.73278e+08 1483.87 -4.69634e+13 7.70915e+07 -678.439 3.72944e+13 3.95011e+07 14342.8 GPRESSURE: 923 3.34269e+13 -2.73278e+08 1493.59 -4.69634e+13 7.70916e+07 -667.278 3.72944e+13 3.9501e+07 14364.4 ENERGY: 923 6373.9283 8190.3631 5226.6904 51.2473 -31014.0597 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.62099e-05 6.6875 10737.2 10978 127275 PRESSURE: 924 3.34269e+13 -2.73278e+08 1483.76 -4.69634e+13 7.70915e+07 -678.53 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 924 3.34269e+13 -2.73278e+08 1493.48 -4.69634e+13 7.70916e+07 -667.369 3.72944e+13 3.9501e+07 14363.8 ENERGY: 924 6373.9247 8190.3529 5226.6878 51.2476 -31014.0642 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.60254e-05 6.6875 10953.9 10978 127275 PRESSURE: 925 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.542 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 925 3.34269e+13 -2.73278e+08 1493.47 -4.69634e+13 7.70916e+07 -667.381 3.72944e+13 3.9501e+07 14363.7 ENERGY: 925 6373.9243 8190.3519 5226.6876 51.2476 -31014.0646 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.05049e-08 0.125 10953.9 10975.6 10978 PRESSURE: 926 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.538 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 926 3.34269e+13 -2.73278e+08 1493.47 -4.69634e+13 7.70916e+07 -667.377 3.72944e+13 3.9501e+07 14363.7 ENERGY: 926 6373.9244 8190.3520 5226.6876 51.2476 -31014.0645 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.89593e-09 0.1875 10973.4 10975.6 10978 PRESSURE: 927 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.541 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 927 3.34269e+13 -2.73278e+08 1493.48 -4.69634e+13 7.70916e+07 -667.381 3.72944e+13 3.9501e+07 14363.7 ENERGY: 927 6373.9243 8190.3519 5226.6876 51.2476 -31014.0646 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.84544e-09 0.1875 10973.4 10975.4 10975.6 PRESSURE: 928 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.541 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 928 3.34269e+13 -2.73278e+08 1493.47 -4.69634e+13 7.70916e+07 -667.38 3.72944e+13 3.9501e+07 14363.7 ENERGY: 928 6373.9243 8190.3519 5226.6876 51.2476 -31014.0646 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.50634e-10 0.125 10975.2 10975.4 10975.6 PRESSURE: 929 3.34269e+13 -2.73278e+08 1483.75 -4.69634e+13 7.70915e+07 -678.541 3.72944e+13 3.95011e+07 14342.1 GPRESSURE: 929 3.34269e+13 -2.73278e+08 1493.48 -4.69634e+13 7.70916e+07 -667.38 3.72944e+13 3.9501e+07 14363.7 ENERGY: 929 6373.9243 8190.3519 5226.6876 51.2476 -31014.0646 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.01153e-10 0.1875 10975.3 10975.4 10975.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 29.6064 PRESSURE: 930 3.34269e+13 -2.73278e+08 1649.13 -4.69634e+13 7.70922e+07 -955.127 3.72944e+13 3.95e+07 14707 GPRESSURE: 930 3.34269e+13 -2.73278e+08 1658.52 -4.69634e+13 7.70922e+07 -945.046 3.72944e+13 3.95e+07 14725.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 6385.3388 8182.6781 5224.3287 52.1801 -31018.0753 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 931 3.34269e+13 -2.73279e+08 1798.37 -4.69634e+13 7.70931e+07 -1313.62 3.72944e+13 3.94988e+07 15093.3 GPRESSURE: 931 3.34269e+13 -2.73279e+08 1807.55 -4.69634e+13 7.70931e+07 -1304.35 3.72944e+13 3.94988e+07 15110.4 ENERGY: 931 6401.6904 8179.2082 5222.1942 53.1946 -31022.1114 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 932 3.34269e+13 -2.73279e+08 2026.91 -4.69634e+13 7.70959e+07 -2365.27 3.72944e+13 3.94958e+07 16070.4 GPRESSURE: 932 3.34269e+13 -2.73279e+08 2035.91 -4.69634e+13 7.7096e+07 -2356.7 3.72944e+13 3.94958e+07 16087.9 ENERGY: 932 6450.2491 8184.8185 5218.5868 55.4708 -31030.2420 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000703596 51 -173359 -41523.8 273626 PRESSURE: 933 3.34269e+13 -2.73279e+08 1836.17 -4.69634e+13 7.70934e+07 -1429.48 3.72944e+13 3.94985e+07 15208 GPRESSURE: 933 3.34269e+13 -2.73279e+08 1845.3 -4.69634e+13 7.70934e+07 -1420.38 3.72944e+13 3.94985e+07 15224.9 ENERGY: 933 6407.1122 8178.9887 5221.6435 53.4895 -31023.2312 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000469064 52.375 -41523.8 -2779.18 273626 PRESSURE: 934 3.34269e+13 -2.73279e+08 1858.89 -4.69634e+13 7.70936e+07 -1505.82 3.72944e+13 3.94982e+07 15282 GPRESSURE: 934 3.34269e+13 -2.73279e+08 1867.99 -4.69634e+13 7.70936e+07 -1496.83 3.72944e+13 3.94982e+07 15298.7 ENERGY: 934 6410.6968 8179.0136 5221.3086 53.6766 -31023.9313 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000105241 1.375 -41523.8 -2779.18 22009.9 PRESSURE: 935 3.34269e+13 -2.73279e+08 1839.21 -4.69634e+13 7.70934e+07 -1439.4 3.72944e+13 3.94984e+07 15217.7 GPRESSURE: 935 3.34269e+13 -2.73279e+08 1848.33 -4.69634e+13 7.70934e+07 -1430.32 3.72944e+13 3.94984e+07 15234.5 ENERGY: 935 6407.5772 8178.9849 5221.5989 53.5141 -31023.3243 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.04248e-05 0.3125 -2779.18 469.929 22009.9 PRESSURE: 936 3.34269e+13 -2.73279e+08 1837.68 -4.69634e+13 7.70934e+07 -1434.43 3.72944e+13 3.94984e+07 15212.8 GPRESSURE: 936 3.34269e+13 -2.73279e+08 1846.81 -4.69634e+13 7.70934e+07 -1425.35 3.72944e+13 3.94984e+07 15229.7 ENERGY: 936 6407.3444 8178.9865 5221.6212 53.5018 -31023.2780 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.34502e-06 0.0625 -2779.18 -1155.71 469.929 PRESSURE: 937 3.34269e+13 -2.73279e+08 1837.83 -4.69634e+13 7.70934e+07 -1434.93 3.72944e+13 3.94984e+07 15213.3 GPRESSURE: 937 3.34269e+13 -2.73279e+08 1846.96 -4.69634e+13 7.70934e+07 -1425.84 3.72944e+13 3.94984e+07 15230.2 ENERGY: 937 6407.3676 8178.9863 5221.6190 53.5030 -31023.2823 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.67251e-06 0.0625 -1155.71 -993.245 469.929 PRESSURE: 938 3.34269e+13 -2.73279e+08 1837.97 -4.69634e+13 7.70934e+07 -1435.37 3.72944e+13 3.94984e+07 15213.8 GPRESSURE: 938 3.34269e+13 -2.73279e+08 1847.1 -4.69634e+13 7.70934e+07 -1426.29 3.72944e+13 3.94984e+07 15230.6 ENERGY: 938 6407.3886 8178.9861 5221.6169 53.5041 -31023.2866 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.40526e-06 0.125 -993.245 -847.011 469.929 PRESSURE: 939 3.34269e+13 -2.73279e+08 1838.1 -4.69634e+13 7.70934e+07 -1435.77 3.72944e+13 3.94984e+07 15214.2 GPRESSURE: 939 3.34269e+13 -2.73279e+08 1847.23 -4.69634e+13 7.70934e+07 -1426.69 3.72944e+13 3.94984e+07 15231 ENERGY: 939 6407.4074 8178.9860 5221.6151 53.5051 -31023.2903 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.56999e-07 0.0625 -993.245 -847.011 -715.379 PRESSURE: 940 3.34269e+13 -2.73279e+08 1837.99 -4.69634e+13 7.70934e+07 -1435.41 3.72944e+13 3.94984e+07 15213.8 GPRESSURE: 940 3.34269e+13 -2.73279e+08 1847.12 -4.69634e+13 7.70934e+07 -1426.33 3.72944e+13 3.94984e+07 15230.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 6407.3904 8178.9861 5221.6168 53.5042 -31023.2871 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.16473e-07 0.0625 -847.011 -833.848 -715.379 PRESSURE: 941 3.34269e+13 -2.73279e+08 1838 -4.69634e+13 7.70934e+07 -1435.45 3.72944e+13 3.94984e+07 15213.8 GPRESSURE: 941 3.34269e+13 -2.73279e+08 1847.13 -4.69634e+13 7.70934e+07 -1426.36 3.72944e+13 3.94984e+07 15230.7 ENERGY: 941 6407.3921 8178.9861 5221.6166 53.5043 -31023.2872 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.94826e-07 0.0625 -833.848 -822.002 -715.379 PRESSURE: 942 3.34269e+13 -2.73279e+08 1838.01 -4.69634e+13 7.70934e+07 -1435.48 3.72944e+13 3.94984e+07 15213.9 GPRESSURE: 942 3.34269e+13 -2.73279e+08 1847.14 -4.69634e+13 7.70934e+07 -1426.39 3.72944e+13 3.94984e+07 15230.7 ENERGY: 942 6407.3937 8178.9861 5221.6165 53.5044 -31023.2878 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.75343e-07 0.0625 -822.002 -811.339 -715.379 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 28.9953 PRESSURE: 943 3.34269e+13 -2.73278e+08 1772.3 -4.69634e+13 7.70929e+07 -1349.39 3.72944e+13 3.95002e+07 14497.8 GPRESSURE: 943 3.34269e+13 -2.73278e+08 1780.34 -4.69634e+13 7.70929e+07 -1341.73 3.72944e+13 3.95002e+07 14512 ENERGY: 943 6392.4030 8166.2214 5218.9083 51.4465 -31028.6460 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 944 3.34269e+13 -2.73278e+08 1657.48 -4.69634e+13 7.70928e+07 -1392.32 3.72944e+13 3.95024e+07 13661.8 GPRESSURE: 944 3.34269e+13 -2.73278e+08 1664.52 -4.69634e+13 7.70929e+07 -1385.97 3.72944e+13 3.95024e+07 13674.4 ENERGY: 944 6383.7081 8157.8771 5216.3994 49.5060 -31033.9818 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 945 3.34269e+13 -2.73276e+08 1165.29 -4.69634e+13 7.70942e+07 -1959.45 3.72944e+13 3.95092e+07 11204.7 GPRESSURE: 945 3.34269e+13 -2.73276e+08 1170.46 -4.69634e+13 7.70943e+07 -1955.27 3.72944e+13 3.95092e+07 11218 ENERGY: 945 6383.9795 8154.7615 5211.9927 45.9754 -31044.5581 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000697769 151.062 -114053 82176.6 606355 PRESSURE: 946 3.34269e+13 -2.73278e+08 1711.88 -4.69634e+13 7.70928e+07 -1358.36 3.72944e+13 3.95015e+07 14024.6 GPRESSURE: 946 3.34269e+13 -2.73278e+08 1719.32 -4.69634e+13 7.70928e+07 -1351.49 3.72944e+13 3.95015e+07 14037.7 ENERGY: 946 6386.5344 8160.7596 5217.4040 50.2877 -31031.7949 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00023259 7.9375 -114053 -1689.63 82176.6 PRESSURE: 947 3.34269e+13 -2.73278e+08 1706.94 -4.69634e+13 7.70928e+07 -1360.7 3.72944e+13 3.95015e+07 13989.7 GPRESSURE: 947 3.34269e+13 -2.73278e+08 1714.34 -4.69634e+13 7.70928e+07 -1353.89 3.72944e+13 3.95015e+07 14002.8 ENERGY: 947 6386.2060 8160.4375 5217.3020 50.2086 -31032.0134 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.53951e-05 3.75 -1689.63 6460.59 82176.6 PRESSURE: 948 3.34269e+13 -2.73278e+08 1709.42 -4.69634e+13 7.70928e+07 -1359.51 3.72944e+13 3.95015e+07 14007.2 GPRESSURE: 948 3.34269e+13 -2.73278e+08 1716.84 -4.69634e+13 7.70928e+07 -1352.67 3.72944e+13 3.95015e+07 14020.3 ENERGY: 948 6386.3689 8160.5976 5217.3530 50.2481 -31031.9044 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.53951e-06 0 -1689.63 2379.34 6460.59 PRESSURE: 949 3.34269e+13 -2.73278e+08 1710.66 -4.69634e+13 7.70928e+07 -1358.93 3.72944e+13 3.95015e+07 14015.9 GPRESSURE: 949 3.34269e+13 -2.73278e+08 1718.09 -4.69634e+13 7.70928e+07 -1352.07 3.72944e+13 3.95015e+07 14029 ENERGY: 949 6386.4513 8160.6784 5217.3785 50.2679 -31031.8495 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.15463e-06 0.0625 343.313 2379.34 6460.59 PRESSURE: 950 3.34269e+13 -2.73278e+08 1709.54 -4.69634e+13 7.70928e+07 -1359.46 3.72944e+13 3.95015e+07 14008.1 GPRESSURE: 950 3.34269e+13 -2.73278e+08 1716.96 -4.69634e+13 7.70928e+07 -1352.61 3.72944e+13 3.95015e+07 14021.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 6386.3771 8160.6057 5217.3555 50.2501 -31031.8986 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.38488e-06 0.0625 343.313 2175.59 2379.34 PRESSURE: 951 3.34269e+13 -2.73278e+08 1709.66 -4.69634e+13 7.70928e+07 -1359.41 3.72944e+13 3.95015e+07 14008.9 GPRESSURE: 951 3.34269e+13 -2.73278e+08 1717.08 -4.69634e+13 7.70928e+07 -1352.57 3.72944e+13 3.95015e+07 14022 ENERGY: 951 6386.3845 8160.6129 5217.3578 50.2519 -31031.8942 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.14639e-06 0.1875 343.313 1992.25 2175.59 PRESSURE: 952 3.34269e+13 -2.73278e+08 1709.76 -4.69634e+13 7.70928e+07 -1359.37 3.72944e+13 3.95015e+07 14009.6 GPRESSURE: 952 3.34269e+13 -2.73278e+08 1717.18 -4.69634e+13 7.70928e+07 -1352.52 3.72944e+13 3.95015e+07 14022.7 ENERGY: 952 6386.3912 8160.6194 5217.3599 50.2535 -31031.8895 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.07814e-07 0.125 1827.27 1992.25 2175.59 PRESSURE: 953 3.34269e+13 -2.73278e+08 1709.67 -4.69634e+13 7.70928e+07 -1359.41 3.72944e+13 3.95015e+07 14008.9 GPRESSURE: 953 3.34269e+13 -2.73278e+08 1717.09 -4.69634e+13 7.70928e+07 -1352.56 3.72944e+13 3.95015e+07 14022.1 ENERGY: 953 6386.3852 8160.6136 5217.3580 50.2521 -31031.8935 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.93175e-07 0.0625 1827.27 1975.75 1992.25 PRESSURE: 954 3.34269e+13 -2.73278e+08 1709.68 -4.69634e+13 7.70928e+07 -1359.4 3.72944e+13 3.95015e+07 14009 GPRESSURE: 954 3.34269e+13 -2.73278e+08 1717.1 -4.69634e+13 7.70928e+07 -1352.56 3.72944e+13 3.95015e+07 14022.1 ENERGY: 954 6386.3858 8160.6142 5217.3582 50.2522 -31031.8933 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3.67032e-08 0.125 1960.91 1975.75 1992.25 PRESSURE: 955 3.34269e+13 -2.73278e+08 1709.67 -4.69634e+13 7.70928e+07 -1359.41 3.72944e+13 3.95015e+07 14009 GPRESSURE: 955 3.34269e+13 -2.73278e+08 1717.09 -4.69634e+13 7.70928e+07 -1352.56 3.72944e+13 3.95015e+07 14022.1 ENERGY: 955 6386.3852 8160.6136 5217.3581 50.2521 -31031.8932 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.10561e-08 0.0625 1974.27 1975.75 1992.25 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 34.379 PRESSURE: 956 3.34269e+13 -2.7327e+08 -823.131 -4.69634e+13 7.70928e+07 -1248.87 3.72944e+13 3.94866e+07 18447.6 GPRESSURE: 956 3.34269e+13 -2.7327e+08 -813.521 -4.69634e+13 7.70928e+07 -1243.15 3.72944e+13 3.94866e+07 18455.3 ENERGY: 956 6451.1870 8186.6894 5218.7891 61.5874 -31025.7590 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.001024 835.312 -343790 -343790 1.66544e+06 PRESSURE: 957 3.34269e+13 -2.73278e+08 1735.55 -4.69634e+13 7.70921e+07 -1129.57 3.72944e+13 3.94981e+07 15061.3 GPRESSURE: 957 3.34269e+13 -2.73278e+08 1743.25 -4.69634e+13 7.70921e+07 -1122.92 3.72944e+13 3.94981e+07 15073.5 ENERGY: 957 6385.0878 8160.1803 5217.5597 51.7598 -31031.2424 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.001024 850.5 -343790 117771 1.66544e+06 PRESSURE: 958 3.34269e+13 -2.73278e+08 1748.4 -4.69634e+13 7.70923e+07 -1178.47 3.72944e+13 3.94989e+07 14811.7 GPRESSURE: 958 3.34269e+13 -2.73278e+08 1756.02 -4.69634e+13 7.70923e+07 -1171.77 3.72944e+13 3.94989e+07 14824.1 ENERGY: 958 6385.0964 8160.1492 5217.5036 51.3463 -31031.4344 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000151804 17.875 -343790 7213.56 117771 PRESSURE: 959 3.34269e+13 -2.73278e+08 1749.57 -4.69634e+13 7.70923e+07 -1193.14 3.72944e+13 3.94992e+07 14740.6 GPRESSURE: 959 3.34269e+13 -2.73278e+08 1757.16 -4.69634e+13 7.70923e+07 -1186.42 3.72944e+13 3.94992e+07 14753 ENERGY: 959 6385.1423 8160.1597 5217.4886 51.2355 -31031.4847 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 5.21156e-05 2.6875 -24154.9 7213.56 117771 PRESSURE: 960 3.34269e+13 -2.73278e+08 1748.59 -4.69634e+13 7.70923e+07 -1180.21 3.72944e+13 3.9499e+07 14803.2 GPRESSURE: 960 3.34269e+13 -2.73278e+08 1756.2 -4.69634e+13 7.70923e+07 -1173.51 3.72944e+13 3.9499e+07 14815.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 6385.1009 8160.1501 5217.5018 51.3329 -31031.4408 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.23804e-05 2.6875 3451.28 7213.56 117771 PRESSURE: 961 3.34269e+13 -2.73278e+08 1748.41 -4.69634e+13 7.70923e+07 -1178.64 3.72944e+13 3.94989e+07 14810.8 GPRESSURE: 961 3.34269e+13 -2.73278e+08 1756.03 -4.69634e+13 7.70923e+07 -1171.94 3.72944e+13 3.94989e+07 14823.2 ENERGY: 961 6385.0968 8160.1493 5217.5034 51.3450 -31031.4353 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.11732e-05 2.6875 6837.78 7213.56 117771 PRESSURE: 962 3.34269e+13 -2.73278e+08 1748.4 -4.69634e+13 7.70923e+07 -1178.48 3.72944e+13 3.94989e+07 14811.6 GPRESSURE: 962 3.34269e+13 -2.73278e+08 1756.01 -4.69634e+13 7.70923e+07 -1171.78 3.72944e+13 3.94989e+07 14824 ENERGY: 962 6385.0964 8160.1492 5217.5036 51.3462 -31031.4347 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10525e-05 2.6875 7175.99 7213.56 117771 PRESSURE: 963 3.34269e+13 -2.73278e+08 1748.39 -4.69634e+13 7.70923e+07 -1178.47 3.72944e+13 3.94989e+07 14811.7 GPRESSURE: 963 3.34269e+13 -2.73278e+08 1756.01 -4.69634e+13 7.70923e+07 -1171.77 3.72944e+13 3.94989e+07 14824.1 ENERGY: 963 6385.0964 8160.1492 5217.5036 51.3463 -31031.4345 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10404e-05 2.6875 7209.8 7213.56 117771 PRESSURE: 964 3.34269e+13 -2.73278e+08 1748.4 -4.69634e+13 7.70923e+07 -1178.46 3.72944e+13 3.94989e+07 14811.7 GPRESSURE: 964 3.34269e+13 -2.73278e+08 1756.02 -4.69634e+13 7.70923e+07 -1171.77 3.72944e+13 3.94989e+07 14824.1 ENERGY: 964 6385.0964 8160.1492 5217.5036 51.3463 -31031.4344 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10392e-05 2.6875 7213.18 7213.56 117771 PRESSURE: 965 3.34269e+13 -2.73278e+08 1748.4 -4.69634e+13 7.70923e+07 -1178.47 3.72944e+13 3.94989e+07 14811.7 GPRESSURE: 965 3.34269e+13 -2.73278e+08 1756.02 -4.69634e+13 7.70923e+07 -1171.77 3.72944e+13 3.94989e+07 14824.1 ENERGY: 965 6385.0964 8160.1492 5217.5036 51.3463 -31031.4345 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10391e-05 2.6875 7213.52 7213.56 117771 PRESSURE: 966 3.34269e+13 -2.73278e+08 1748.39 -4.69634e+13 7.70923e+07 -1178.46 3.72944e+13 3.94989e+07 14811.7 GPRESSURE: 966 3.34269e+13 -2.73278e+08 1756.01 -4.69634e+13 7.70923e+07 -1171.77 3.72944e+13 3.94989e+07 14824.1 ENERGY: 966 6385.0964 8160.1492 5217.5036 51.3463 -31031.4344 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10391e-05 2.6875 7213.55 7213.56 117771 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 6.452 PRESSURE: 967 3.34269e+13 -2.73278e+08 1720.79 -4.69634e+13 7.70922e+07 -1151.71 3.72944e+13 3.94991e+07 14773.8 GPRESSURE: 967 3.34269e+13 -2.73278e+08 1728.75 -4.69634e+13 7.70923e+07 -1145.29 3.72944e+13 3.94991e+07 14784.8 ENERGY: 967 6379.0781 8155.0394 5217.1356 51.1088 -31031.5292 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 968 3.34269e+13 -2.73278e+08 1693.2 -4.69634e+13 7.70922e+07 -1124.4 3.72944e+13 3.94992e+07 14735.5 GPRESSURE: 968 3.34269e+13 -2.73278e+08 1701.54 -4.69634e+13 7.70922e+07 -1118.26 3.72944e+13 3.94992e+07 14745.2 ENERGY: 968 6374.2708 8150.5109 5216.7805 50.8800 -31031.6230 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 969 3.34269e+13 -2.73278e+08 1638.13 -4.69634e+13 7.70922e+07 -1068.02 3.72944e+13 3.94994e+07 14658.2 GPRESSURE: 969 3.34269e+13 -2.73278e+08 1647.31 -4.69634e+13 7.70922e+07 -1062.38 3.72944e+13 3.94994e+07 14665.5 ENERGY: 969 6368.2619 8143.1982 5216.1087 50.4490 -31031.8066 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 970 3.34269e+13 -2.73278e+08 1527.98 -4.69634e+13 7.70921e+07 -947.183 3.72944e+13 3.94999e+07 14499.2 GPRESSURE: 970 3.34269e+13 -2.73278e+08 1539.28 -4.69634e+13 7.70921e+07 -942.352 3.72944e+13 3.94999e+07 14503 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 6370.4810 8135.5525 5214.9200 49.6915 -31032.1619 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00122702 13.1875 -43007.1 -21545.4 21274.8 PRESSURE: 971 3.34269e+13 -2.73278e+08 1583.25 -4.69634e+13 7.70922e+07 -1009.28 3.72944e+13 3.94997e+07 14579.7 GPRESSURE: 971 3.34269e+13 -2.73278e+08 1593.42 -4.69634e+13 7.70922e+07 -1004.08 3.72944e+13 3.94996e+07 14585.1 ENERGY: 971 6367.0123 8138.2255 5215.4906 50.0542 -31031.9857 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000818012 4.4375 -21545.4 -198.905 21274.8 PRESSURE: 972 3.34269e+13 -2.73278e+08 1577.73 -4.69634e+13 7.70922e+07 -1003.22 3.72944e+13 3.94997e+07 14571.7 GPRESSURE: 972 3.34269e+13 -2.73278e+08 1588 -4.69634e+13 7.70922e+07 -998.064 3.72944e+13 3.94997e+07 14576.9 ENERGY: 972 6367.1466 8137.8528 5215.4312 50.0164 -31032.0037 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000410451 4.4375 -198.905 1949.3 21274.8 PRESSURE: 973 3.34269e+13 -2.73278e+08 1580.49 -4.69634e+13 7.70922e+07 -1006.25 3.72944e+13 3.94997e+07 14575.7 GPRESSURE: 973 3.34269e+13 -2.73278e+08 1590.71 -4.69634e+13 7.70922e+07 -1001.07 3.72944e+13 3.94997e+07 14581 ENERGY: 973 6367.0735 8138.0362 5215.4608 50.0353 -31031.9947 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 4.10451e-05 0 -198.905 875.221 1949.3 PRESSURE: 974 3.34269e+13 -2.73278e+08 1581.88 -4.69634e+13 7.70922e+07 -1007.76 3.72944e+13 3.94997e+07 14577.7 GPRESSURE: 974 3.34269e+13 -2.73278e+08 1592.07 -4.69634e+13 7.70922e+07 -1002.57 3.72944e+13 3.94997e+07 14583 ENERGY: 974 6367.0414 8138.1301 5215.4757 50.0447 -31031.9903 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.05226e-05 0.0625 -198.905 338.165 875.221 PRESSURE: 975 3.34269e+13 -2.73278e+08 1582.02 -4.69634e+13 7.70922e+07 -1007.91 3.72944e+13 3.94997e+07 14577.9 GPRESSURE: 975 3.34269e+13 -2.73278e+08 1592.2 -4.69634e+13 7.70922e+07 -1002.72 3.72944e+13 3.94997e+07 14583.2 ENERGY: 975 6367.0384 8138.1396 5215.4772 50.0457 -31031.9899 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.02613e-05 0.125 -198.905 284.458 338.165 PRESSURE: 976 3.34269e+13 -2.73278e+08 1582.13 -4.69634e+13 7.70922e+07 -1008.06 3.72944e+13 3.94997e+07 14578.1 GPRESSURE: 976 3.34269e+13 -2.73278e+08 1592.32 -4.69634e+13 7.70922e+07 -1002.86 3.72944e+13 3.94996e+07 14583.4 ENERGY: 976 6367.0357 8138.1481 5215.4785 50.0465 -31031.9896 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.94964e-06 0.125 236.123 284.458 338.165 PRESSURE: 977 3.34269e+13 -2.73278e+08 1582.03 -4.69634e+13 7.70922e+07 -1007.93 3.72944e+13 3.94997e+07 14577.9 GPRESSURE: 977 3.34269e+13 -2.73278e+08 1592.22 -4.69634e+13 7.70922e+07 -1002.74 3.72944e+13 3.94997e+07 14583.3 ENERGY: 977 6367.0381 8138.1404 5215.4773 50.0458 -31031.9898 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 9.23516e-07 0.125 236.123 279.625 284.458 PRESSURE: 978 3.34269e+13 -2.73278e+08 1582.03 -4.69634e+13 7.70922e+07 -1007.94 3.72944e+13 3.94997e+07 14577.9 GPRESSURE: 978 3.34269e+13 -2.73278e+08 1592.22 -4.69634e+13 7.70922e+07 -1002.75 3.72944e+13 3.94997e+07 14583.3 ENERGY: 978 6367.0379 8138.1412 5215.4774 50.0459 -31031.9899 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.31164e-07 0.125 236.123 275.275 279.625 PRESSURE: 979 3.34269e+13 -2.73278e+08 1582.05 -4.69634e+13 7.70922e+07 -1007.96 3.72944e+13 3.94997e+07 14577.9 GPRESSURE: 979 3.34269e+13 -2.73278e+08 1592.24 -4.69634e+13 7.70922e+07 -1002.76 3.72944e+13 3.94997e+07 14583.3 ENERGY: 979 6367.0377 8138.1419 5215.4776 50.0459 -31031.9897 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.57921e-07 0.0625 271.36 275.275 279.625 PRESSURE: 980 3.34269e+13 -2.73278e+08 1582.04 -4.69634e+13 7.70922e+07 -1007.94 3.72944e+13 3.94997e+07 14577.9 GPRESSURE: 980 3.34269e+13 -2.73278e+08 1592.23 -4.69634e+13 7.70922e+07 -1002.75 3.72944e+13 3.94997e+07 14583.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 6367.0379 8138.1413 5215.4775 50.0459 -31031.9899 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 7.48048e-08 0.0625 271.36 274.883 275.275 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 8.59666 PRESSURE: 981 3.34269e+13 -2.73278e+08 1614.31 -4.69634e+13 7.70924e+07 -1081.58 3.72944e+13 3.94991e+07 14707.9 GPRESSURE: 981 3.34269e+13 -2.73278e+08 1623.58 -4.69634e+13 7.70924e+07 -1077.33 3.72944e+13 3.94991e+07 14711.1 ENERGY: 981 6366.7671 8132.2071 5215.3087 51.5322 -31032.0380 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 982 3.34269e+13 -2.73278e+08 1643.45 -4.69634e+13 7.70926e+07 -1157.34 3.72944e+13 3.94986e+07 14832.6 GPRESSURE: 982 3.34269e+13 -2.73278e+08 1651.87 -4.69634e+13 7.70926e+07 -1154.08 3.72944e+13 3.94986e+07 14833.8 ENERGY: 982 6367.9688 8127.4257 5215.1611 53.0532 -31032.0756 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 983 3.34269e+13 -2.73278e+08 1693.66 -4.69634e+13 7.7093e+07 -1319.2 3.72944e+13 3.94976e+07 15072.2 GPRESSURE: 983 3.34269e+13 -2.73278e+08 1700.62 -4.69634e+13 7.7093e+07 -1318.04 3.72944e+13 3.94976e+07 15070.1 ENERGY: 983 6374.6862 8121.3535 5214.9229 56.1927 -31032.1180 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000679159 9.125 -55138.2 -25260 32285.1 PRESSURE: 984 3.34269e+13 -2.73278e+08 1666.41 -4.69634e+13 7.70928e+07 -1225.51 3.72944e+13 3.94981e+07 14937.7 GPRESSURE: 984 3.34269e+13 -2.73278e+08 1674.16 -4.69634e+13 7.70927e+07 -1223.14 3.72944e+13 3.94981e+07 14937.4 ENERGY: 984 6370.1832 8124.2183 5215.0490 54.3992 -31032.0995 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000452772 4.3125 -25260 9.54581 32285.1 PRESSURE: 985 3.34269e+13 -2.73278e+08 1664.2 -4.69634e+13 7.70927e+07 -1218.57 3.72944e+13 3.94982e+07 14927.3 GPRESSURE: 985 3.34269e+13 -2.73278e+08 1672.01 -4.69634e+13 7.70927e+07 -1216.11 3.72944e+13 3.94982e+07 14927.1 ENERGY: 985 6369.9133 8124.4996 5215.0596 54.2635 -31032.0968 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000276063 4.3125 -2493.52 9.54581 32285.1 PRESSURE: 986 3.34269e+13 -2.73278e+08 1666.19 -4.69634e+13 7.70928e+07 -1224.82 3.72944e+13 3.94981e+07 14936.7 GPRESSURE: 986 3.34269e+13 -2.73278e+08 1673.95 -4.69634e+13 7.70927e+07 -1222.44 3.72944e+13 3.94981e+07 14936.3 ENERGY: 986 6370.1557 8124.2460 5215.0501 54.3856 -31032.0989 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000258392 4.3125 -240.533 9.54581 32285.1 PRESSURE: 987 3.34269e+13 -2.73278e+08 1666.39 -4.69634e+13 7.70928e+07 -1225.44 3.72944e+13 3.94981e+07 14937.6 GPRESSURE: 987 3.34269e+13 -2.73278e+08 1674.14 -4.69634e+13 7.70927e+07 -1223.07 3.72944e+13 3.94981e+07 14937.3 ENERGY: 987 6370.1804 8124.2211 5215.0491 54.3979 -31032.0993 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96343e-06 0.0625 -240.533 -15.4596 9.54581 PRESSURE: 988 3.34269e+13 -2.73278e+08 1666.4 -4.69634e+13 7.70928e+07 -1225.48 3.72944e+13 3.94981e+07 14937.6 GPRESSURE: 988 3.34269e+13 -2.73278e+08 1674.15 -4.69634e+13 7.70927e+07 -1223.11 3.72944e+13 3.94981e+07 14937.3 ENERGY: 988 6370.1818 8124.2197 5215.0491 54.3985 -31032.0992 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.96343e-07 0 -15.4596 -2.95621 9.54581 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 21.2965 PRESSURE: 989 3.34269e+13 -2.73278e+08 1710.81 -4.69634e+13 7.70931e+07 -1339.88 3.72944e+13 3.95004e+07 14183.7 GPRESSURE: 989 3.34269e+13 -2.73278e+08 1716.59 -4.69634e+13 7.70931e+07 -1339.09 3.72944e+13 3.95004e+07 14181.9 ENERGY: 989 6361.5476 8112.3949 5214.0972 53.1083 -31033.0013 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 990 3.34269e+13 -2.73278e+08 1646.35 -4.69634e+13 7.70937e+07 -1553.39 3.72944e+13 3.95034e+07 13203.8 GPRESSURE: 990 3.34269e+13 -2.73278e+08 1650.4 -4.69634e+13 7.70937e+07 -1554.15 3.72944e+13 3.95034e+07 13200.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 6357.9446 8103.8344 5213.2072 51.9043 -31033.8125 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.000408681 23.5625 -212965 -7048.26 248707 PRESSURE: 991 3.34269e+13 -2.73278e+08 1709.88 -4.69634e+13 7.70931e+07 -1356.28 3.72944e+13 3.95007e+07 14097.9 GPRESSURE: 991 3.34269e+13 -2.73278e+08 1715.48 -4.69634e+13 7.70931e+07 -1355.64 3.72944e+13 3.95007e+07 14095.9 ENERGY: 991 6360.9632 8111.3910 5214.0054 52.9840 -31033.0870 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 0.00020434 23.5625 -7048.26 15859.2 248707 PRESSURE: 992 3.34269e+13 -2.73278e+08 1710.48 -4.69634e+13 7.70931e+07 -1347.95 3.72944e+13 3.95006e+07 14141.1 GPRESSURE: 992 3.34269e+13 -2.73278e+08 1716.18 -4.69634e+13 7.70931e+07 -1347.23 3.72944e+13 3.95006e+07 14139.2 ENERGY: 992 6361.2491 8111.8889 5214.0512 53.0461 -31033.0443 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.0434e-05 0.0625 -7048.26 4341.51 15859.2 PRESSURE: 993 3.34269e+13 -2.73278e+08 1710.58 -4.69634e+13 7.70931e+07 -1346.27 3.72944e+13 3.95005e+07 14150 GPRESSURE: 993 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.53 3.72944e+13 3.95005e+07 14148.1 ENERGY: 993 6361.3100 8111.9932 5214.0607 53.0590 -31033.0354 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.0217e-05 0.1875 -7048.26 1967.11 4341.51 PRESSURE: 994 3.34269e+13 -2.73278e+08 1710.6 -4.69634e+13 7.70931e+07 -1345.61 3.72944e+13 3.95005e+07 14153.4 GPRESSURE: 994 3.34269e+13 -2.73278e+08 1716.32 -4.69634e+13 7.70931e+07 -1344.87 3.72944e+13 3.95005e+07 14151.5 ENERGY: 994 6361.3334 8112.0331 5214.0644 53.0639 -31033.0321 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.93023e-06 0.125 1062.01 1967.11 4341.51 PRESSURE: 995 3.34269e+13 -2.73278e+08 1710.58 -4.69634e+13 7.70931e+07 -1346.19 3.72944e+13 3.95005e+07 14150.3 GPRESSURE: 995 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.46 3.72944e+13 3.95005e+07 14148.4 ENERGY: 995 6361.3124 8111.9972 5214.0611 53.0594 -31033.0348 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 2.20155e-06 0.125 1876.56 1967.11 4341.51 PRESSURE: 996 3.34269e+13 -2.73278e+08 1710.58 -4.69634e+13 7.70931e+07 -1346.26 3.72944e+13 3.95005e+07 14150 GPRESSURE: 996 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.52 3.72944e+13 3.95005e+07 14148.1 ENERGY: 996 6361.3102 8111.9936 5214.0608 53.0590 -31033.0353 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.09644e-08 0.0625 1876.56 1958.05 1967.11 PRESSURE: 997 3.34269e+13 -2.73278e+08 1710.57 -4.69634e+13 7.70931e+07 -1346.25 3.72944e+13 3.95005e+07 14150.1 GPRESSURE: 997 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.52 3.72944e+13 3.95005e+07 14148.1 ENERGY: 997 6361.3105 8111.9940 5214.0608 53.0590 -31033.0351 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.53832e-08 0.0625 1949.9 1958.05 1967.11 PRESSURE: 998 3.34269e+13 -2.73278e+08 1710.57 -4.69634e+13 7.70931e+07 -1346.26 3.72944e+13 3.95005e+07 14150 GPRESSURE: 998 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.53 3.72944e+13 3.95005e+07 14148.1 ENERGY: 998 6361.3103 8111.9936 5214.0608 53.0590 -31033.0352 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.82512e-09 0.0625 1957.24 1958.05 1967.11 PRESSURE: 999 3.34269e+13 -2.73278e+08 1710.58 -4.69634e+13 7.70931e+07 -1346.26 3.72944e+13 3.95005e+07 14150 GPRESSURE: 999 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.53 3.72944e+13 3.95005e+07 14148.1 ENERGY: 999 6361.3103 8111.9936 5214.0608 53.0590 -31033.0353 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 8.16931e-09 0.0625 1957.97 1958.05 1967.11 TIMING: 1000 CPU: 71.0027, 0.059007/step Wall: 71.0027, 0.059007/step, 0 hours remaining, 67813 kB of memory in use. PRESSURE: 1000 3.34269e+13 -2.73278e+08 1710.58 -4.69634e+13 7.70931e+07 -1346.26 3.72944e+13 3.95005e+07 14150 GPRESSURE: 1000 3.34269e+13 -2.73278e+08 1716.29 -4.69634e+13 7.70931e+07 -1345.53 3.72944e+13 3.95005e+07 14148.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 6361.3102 8111.9936 5214.0608 53.0590 -31033.0353 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 1000 TO 300 KELVIN. TCL: Running for 250000 steps PRESSURE: 1000 3.34269e+13 -2.73278e+08 2250.33 -4.69634e+13 7.70931e+07 -1618.1 3.72944e+13 3.95006e+07 15345.8 GPRESSURE: 1000 3.34269e+13 -2.73278e+08 2273.38 -4.69634e+13 7.70933e+07 -1625.18 3.72944e+13 3.95006e+07 14917.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 6313.1136 8120.6337 5214.1640 53.1296 -31023.9745 99999999.9999 0.0000 0.0000 8469.3770 99999999.9999 302.3971 99999999.9999 99999999.9999 302.3971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1050 3.34269e+13 -2.73278e+08 1543.16 -4.69634e+13 7.70928e+07 -1180.4 3.72944e+13 3.95015e+07 13633 GPRESSURE: 1050 3.34269e+13 -2.73278e+08 1563.96 -4.69634e+13 7.70928e+07 -1185.22 3.72944e+13 3.95015e+07 13617 PRESSAVG: 1050 3.34269e+13 -2.73278e+08 1744.88 -4.69634e+13 7.70925e+07 -1296.24 3.72944e+13 3.94993e+07 14297.8 GPRESSAVG: 1050 3.34269e+13 -2.73278e+08 1745.33 -4.69634e+13 7.70925e+07 -1295.01 3.72944e+13 3.94993e+07 14298 ENERGY: 1050 6839.2273 11027.3764 5620.9107 84.7252 -31121.0480 99999999.9999 0.0000 0.0000 5481.9967 99999999.9999 195.7334 99999999.9999 99999999.9999 182.4020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1100 3.34269e+13 -2.73278e+08 1264.66 -4.69634e+13 7.70923e+07 -762.352 3.72944e+13 3.94992e+07 14170.8 GPRESSURE: 1100 3.34269e+13 -2.73278e+08 1251.01 -4.69634e+13 7.70923e+07 -756.149 3.72944e+13 3.94992e+07 14218 PRESSAVG: 1100 3.34269e+13 -2.73278e+08 1803.52 -4.69634e+13 7.70924e+07 -1168.7 3.72944e+13 3.94992e+07 14004.1 GPRESSAVG: 1100 3.34269e+13 -2.73278e+08 1803.75 -4.69634e+13 7.70924e+07 -1165.88 3.72944e+13 3.94992e+07 13999.9 Info: Initial time: 48 CPUs 0.0350062 s/step 0.202582 days/ns 69763 kB memory ENERGY: 1100 6881.3408 11388.9272 5593.5930 84.8519 -31279.5969 99999999.9999 0.0000 0.0000 5951.3047 99999999.9999 212.4899 99999999.9999 99999999.9999 208.3457 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1150 3.34269e+13 -2.73278e+08 2920.92 -4.69634e+13 7.70914e+07 -1616 3.72944e+13 3.94975e+07 14783.2 GPRESSURE: 1150 3.34269e+13 -2.73278e+08 2892.03 -4.69634e+13 7.70913e+07 -1610.11 3.72944e+13 3.94975e+07 14821.6 PRESSAVG: 1150 3.34269e+13 -2.73279e+08 1716.12 -4.69634e+13 7.70922e+07 -1367.57 3.72944e+13 3.94993e+07 14209.1 GPRESSAVG: 1150 3.34269e+13 -2.73279e+08 1713.63 -4.69634e+13 7.70922e+07 -1367.22 3.72944e+13 3.94993e+07 14207.2 ENERGY: 1150 6872.5782 11298.0594 5673.4621 88.8401 -31289.8441 99999999.9999 0.0000 0.0000 6414.2927 99999999.9999 229.0208 99999999.9999 99999999.9999 222.4899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1200 3.34269e+13 -2.73279e+08 1478.09 -4.69634e+13 7.70926e+07 -1308.67 3.72944e+13 3.94985e+07 14517.8 GPRESSURE: 1200 3.34269e+13 -2.73279e+08 1527.32 -4.69634e+13 7.70926e+07 -1300.95 3.72944e+13 3.94985e+07 14522.2 PRESSAVG: 1200 3.34269e+13 -2.73279e+08 2108.89 -4.69634e+13 7.70919e+07 -1252.98 3.72944e+13 3.94991e+07 14497.6 GPRESSAVG: 1200 3.34269e+13 -2.73279e+08 2110.42 -4.69634e+13 7.70919e+07 -1254.08 3.72944e+13 3.94992e+07 14492.8 Info: Initial time: 48 CPUs 0.0346204 s/step 0.20035 days/ns 69841 kB memory ENERGY: 1200 6878.1530 11611.9563 5726.6869 80.3370 -31270.2048 99999999.9999 0.0000 0.0000 6531.8814 99999999.9999 233.2193 99999999.9999 99999999.9999 229.7019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1250 3.34269e+13 -2.73279e+08 2161.91 -4.69634e+13 7.70927e+07 -388.61 3.72944e+13 3.94995e+07 14622.7 GPRESSURE: 1250 3.34269e+13 -2.73279e+08 2134.14 -4.69634e+13 7.70926e+07 -408.998 3.72944e+13 3.94994e+07 14629.7 PRESSAVG: 1250 3.34269e+13 -2.73279e+08 1924.5 -4.69634e+13 7.70918e+07 -1235.62 3.72944e+13 3.94992e+07 14230 GPRESSAVG: 1250 3.34269e+13 -2.73279e+08 1924.43 -4.69634e+13 7.70918e+07 -1236.43 3.72944e+13 3.94992e+07 14226.1 ENERGY: 1250 6921.1407 11712.0624 5707.2742 79.6782 -31276.7189 99999999.9999 0.0000 0.0000 6701.8951 99999999.9999 239.2896 99999999.9999 99999999.9999 236.0096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1300 3.34269e+13 -2.73279e+08 1279.34 -4.69634e+13 7.70912e+07 -1185.27 3.72944e+13 3.94994e+07 13118.1 GPRESSURE: 1300 3.34269e+13 -2.73279e+08 1283.72 -4.69634e+13 7.70912e+07 -1196.64 3.72944e+13 3.94994e+07 13110.6 PRESSAVG: 1300 3.34269e+13 -2.73279e+08 1956.89 -4.69634e+13 7.70918e+07 -1138.1 3.72944e+13 3.94991e+07 13844.8 GPRESSAVG: 1300 3.34269e+13 -2.73279e+08 1957.25 -4.69634e+13 7.70918e+07 -1140.24 3.72944e+13 3.94991e+07 13839.8 Info: Initial time: 48 CPUs 0.0346682 s/step 0.200626 days/ns 69917 kB memory ENERGY: 1300 6974.5020 11795.3737 5747.1130 80.6908 -31332.4174 99999999.9999 0.0000 0.0000 6827.7706 99999999.9999 243.7839 99999999.9999 99999999.9999 242.6630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1350 3.34269e+13 -2.73279e+08 1817.96 -4.69634e+13 7.70909e+07 -1062.76 3.72944e+13 3.95014e+07 14260.7 GPRESSURE: 1350 3.34269e+13 -2.73279e+08 1772.71 -4.69634e+13 7.70909e+07 -1066.82 3.72944e+13 3.95014e+07 14252.7 PRESSAVG: 1350 3.34269e+13 -2.73279e+08 1694.11 -4.69634e+13 7.70921e+07 -1051.86 3.72944e+13 3.94999e+07 14642.5 GPRESSAVG: 1350 3.34269e+13 -2.73279e+08 1693.67 -4.69634e+13 7.70921e+07 -1050.95 3.72944e+13 3.94999e+07 14638.8 ENERGY: 1350 6992.5385 12038.4080 5744.0395 83.1986 -31360.6976 99999999.9999 0.0000 0.0000 6956.8184 99999999.9999 248.3915 99999999.9999 99999999.9999 246.8017 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1400 3.34269e+13 -2.73278e+08 2311.43 -4.69634e+13 7.70911e+07 -1116.36 3.72944e+13 3.94996e+07 13723.3 GPRESSURE: 1400 3.34269e+13 -2.73278e+08 2292.61 -4.69634e+13 7.70911e+07 -1083.29 3.72944e+13 3.94995e+07 13720.6 PRESSAVG: 1400 3.34269e+13 -2.73278e+08 2147.31 -4.69634e+13 7.70912e+07 -979.644 3.72944e+13 3.94996e+07 14231.3 GPRESSAVG: 1400 3.34269e+13 -2.73278e+08 2147.43 -4.69634e+13 7.70912e+07 -980.678 3.72944e+13 3.94996e+07 14230.7 Info: Benchmark time: 48 CPUs 0.034461 s/step 0.199427 days/ns 69860 kB memory ENERGY: 1400 6943.4216 12000.8373 5734.1851 84.6332 -31307.9375 99999999.9999 0.0000 0.0000 7160.5994 99999999.9999 255.6675 99999999.9999 99999999.9999 252.0306 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1450 3.34269e+13 -2.73279e+08 2387.07 -4.69634e+13 7.70913e+07 -1512.62 3.72944e+13 3.94985e+07 14733.4 GPRESSURE: 1450 3.34269e+13 -2.73279e+08 2382.49 -4.69634e+13 7.70913e+07 -1502.87 3.72944e+13 3.94985e+07 14753.7 PRESSAVG: 1450 3.34269e+13 -2.73279e+08 1831.63 -4.69634e+13 7.70918e+07 -1395.82 3.72944e+13 3.94995e+07 14430.2 GPRESSAVG: 1450 3.34269e+13 -2.73279e+08 1832.48 -4.69634e+13 7.70918e+07 -1393.85 3.72944e+13 3.94995e+07 14424.9 ENERGY: 1450 7013.4817 12208.4675 5749.0264 79.7904 -31347.1483 99999999.9999 0.0000 0.0000 7218.4808 99999999.9999 257.7341 99999999.9999 99999999.9999 256.8703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1500 3.34269e+13 -2.73278e+08 1812.93 -4.69634e+13 7.70923e+07 -1655.32 3.72944e+13 3.9499e+07 13874 GPRESSURE: 1500 3.34269e+13 -2.73278e+08 1835.3 -4.69634e+13 7.70923e+07 -1731.28 3.72944e+13 3.9499e+07 13884.2 PRESSAVG: 1500 3.34269e+13 -2.73279e+08 2006.51 -4.69634e+13 7.70915e+07 -1382.55 3.72944e+13 3.94992e+07 14575.3 GPRESSAVG: 1500 3.34269e+13 -2.73279e+08 2006.6 -4.69634e+13 7.70915e+07 -1382.85 3.72944e+13 3.94992e+07 14575.8 Info: Benchmark time: 48 CPUs 0.0347045 s/step 0.200836 days/ns 69876 kB memory TIMING: 1500 CPU: 88.5129, 0.0347617/step Wall: 88.5129, 0.0347617/step, 2.40918 hours remaining, 69876 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 7028.5468 12158.9632 5773.6612 92.4713 -31335.1086 99999999.9999 0.0000 0.0000 7289.8446 99999999.9999 260.2822 99999999.9999 99999999.9999 260.8941 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1550 3.34269e+13 -2.73279e+08 1517.51 -4.69634e+13 7.70935e+07 -933.993 3.72944e+13 3.95009e+07 13050.8 GPRESSURE: 1550 3.34269e+13 -2.73279e+08 1525.12 -4.69634e+13 7.70935e+07 -887.962 3.72944e+13 3.95009e+07 13054.6 PRESSAVG: 1550 3.34269e+13 -2.73279e+08 1825.72 -4.69634e+13 7.70921e+07 -1339.08 3.72944e+13 3.94994e+07 13932.1 GPRESSAVG: 1550 3.34269e+13 -2.73279e+08 1824.72 -4.69634e+13 7.70921e+07 -1338.48 3.72944e+13 3.94994e+07 13928.7 ENERGY: 1550 7097.5408 12224.0401 5756.0238 84.0324 -31358.9330 99999999.9999 0.0000 0.0000 7475.5091 99999999.9999 266.9113 99999999.9999 99999999.9999 263.7742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1600 3.34269e+13 -2.73278e+08 2136.69 -4.69634e+13 7.70927e+07 -1279.2 3.72944e+13 3.94997e+07 14811.9 GPRESSURE: 1600 3.34269e+13 -2.73278e+08 2125.41 -4.69634e+13 7.70926e+07 -1303.05 3.72944e+13 3.94998e+07 14774 PRESSAVG: 1600 3.34269e+13 -2.73279e+08 1913.63 -4.69634e+13 7.70916e+07 -1164.05 3.72944e+13 3.94991e+07 14163.4 GPRESSAVG: 1600 3.34269e+13 -2.73279e+08 1913.01 -4.69634e+13 7.70916e+07 -1163.83 3.72944e+13 3.94991e+07 14157.5 Info: Benchmark time: 48 CPUs 0.0347071 s/step 0.200851 days/ns 69938 kB memory ENERGY: 1600 7091.0070 12401.6044 5740.3449 95.9809 -31394.1698 99999999.9999 0.0000 0.0000 7635.4847 99999999.9999 272.6232 99999999.9999 99999999.9999 268.8136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1650 3.34269e+13 -2.73278e+08 1898.82 -4.69634e+13 7.70907e+07 -752.243 3.72944e+13 3.94987e+07 14514.2 GPRESSURE: 1650 3.34269e+13 -2.73278e+08 1919.87 -4.69634e+13 7.70908e+07 -765.002 3.72944e+13 3.94987e+07 14494.8 PRESSAVG: 1650 3.34269e+13 -2.73279e+08 1740.02 -4.69634e+13 7.70915e+07 -1089.3 3.72944e+13 3.94996e+07 14430.4 GPRESSAVG: 1650 3.34269e+13 -2.73279e+08 1740.54 -4.69634e+13 7.70915e+07 -1088.18 3.72944e+13 3.94996e+07 14426.4 ENERGY: 1650 7080.4392 12440.5133 5802.0353 96.9112 -31363.1237 99999999.9999 0.0000 0.0000 7674.0190 99999999.9999 273.9990 99999999.9999 99999999.9999 273.0876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1700 3.34269e+13 -2.73279e+08 1821.16 -4.69634e+13 7.70907e+07 -498.946 3.72944e+13 3.94991e+07 15523.7 GPRESSURE: 1700 3.34269e+13 -2.73279e+08 1874.6 -4.69634e+13 7.70907e+07 -480.959 3.72944e+13 3.94992e+07 15549.1 PRESSAVG: 1700 3.34269e+13 -2.73278e+08 1977.51 -4.69634e+13 7.70918e+07 -1043.3 3.72944e+13 3.9499e+07 14208.5 GPRESSAVG: 1700 3.34269e+13 -2.73278e+08 1977.49 -4.69634e+13 7.70918e+07 -1044.78 3.72944e+13 3.9499e+07 14205.7 ENERGY: 1700 7050.9833 12510.1126 5775.1607 93.6219 -31398.7902 99999999.9999 0.0000 0.0000 7772.7586 99999999.9999 277.5245 99999999.9999 99999999.9999 275.8008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1750 3.34269e+13 -2.73279e+08 1642.48 -4.69634e+13 7.70925e+07 -1087.26 3.72944e+13 3.94985e+07 14885.9 GPRESSURE: 1750 3.34269e+13 -2.73279e+08 1668.11 -4.69634e+13 7.70926e+07 -1122.31 3.72944e+13 3.94987e+07 14897.9 PRESSAVG: 1750 3.34269e+13 -2.73279e+08 2034.13 -4.69634e+13 7.70917e+07 -1126.73 3.72944e+13 3.94996e+07 14613.6 GPRESSAVG: 1750 3.34269e+13 -2.73279e+08 2036.79 -4.69634e+13 7.70917e+07 -1125.69 3.72944e+13 3.94996e+07 14609.2 ENERGY: 1750 7091.5387 12590.1531 5806.9820 85.4506 -31416.7989 99999999.9999 0.0000 0.0000 7855.6052 99999999.9999 280.4825 99999999.9999 99999999.9999 278.1745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1800 3.34269e+13 -2.73279e+08 2790.91 -4.69634e+13 7.7092e+07 -1418.48 3.72944e+13 3.9501e+07 14397.5 GPRESSURE: 1800 3.34269e+13 -2.73279e+08 2735.41 -4.69634e+13 7.7092e+07 -1416.87 3.72944e+13 3.9501e+07 14388 PRESSAVG: 1800 3.34269e+13 -2.73279e+08 1955.96 -4.69634e+13 7.70918e+07 -1206.61 3.72944e+13 3.94991e+07 13866.8 GPRESSAVG: 1800 3.34269e+13 -2.73279e+08 1954.12 -4.69634e+13 7.70918e+07 -1208.41 3.72944e+13 3.94991e+07 13864.7 ENERGY: 1800 7117.5602 12599.3261 5839.3715 89.9135 -31453.3493 99999999.9999 0.0000 0.0000 7885.0744 99999999.9999 281.5347 99999999.9999 99999999.9999 281.0318 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1850 3.34269e+13 -2.73279e+08 1479.57 -4.69634e+13 7.70919e+07 -1542.33 3.72944e+13 3.94986e+07 13748.4 GPRESSURE: 1850 3.34269e+13 -2.73279e+08 1488.56 -4.69634e+13 7.70919e+07 -1526.21 3.72944e+13 3.94987e+07 13774.7 PRESSAVG: 1850 3.34269e+13 -2.73279e+08 1969.9 -4.69634e+13 7.70915e+07 -1372.74 3.72944e+13 3.94992e+07 14560 GPRESSAVG: 1850 3.34269e+13 -2.73279e+08 1970.25 -4.69634e+13 7.70915e+07 -1373.18 3.72944e+13 3.94992e+07 14556.4 ENERGY: 1850 7126.2335 12654.3994 5805.7793 99.5832 -31462.7817 99999999.9999 0.0000 0.0000 7890.5282 99999999.9999 281.7294 99999999.9999 99999999.9999 281.1959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1900 3.34269e+13 -2.73279e+08 2249.36 -4.69634e+13 7.70918e+07 -1674.17 3.72944e+13 3.94992e+07 14490.8 GPRESSURE: 1900 3.34269e+13 -2.73279e+08 2309.35 -4.69634e+13 7.70918e+07 -1651.21 3.72944e+13 3.94993e+07 14457.2 PRESSAVG: 1900 3.34269e+13 -2.73278e+08 1787.21 -4.69634e+13 7.70914e+07 -1293.25 3.72944e+13 3.94995e+07 14184.4 GPRESSAVG: 1900 3.34269e+13 -2.73278e+08 1786.63 -4.69634e+13 7.70914e+07 -1292.56 3.72944e+13 3.94995e+07 14178.6 ENERGY: 1900 7183.8947 12654.7242 5805.6042 103.3338 -31432.0734 99999999.9999 0.0000 0.0000 7923.7589 99999999.9999 282.9159 99999999.9999 99999999.9999 283.3469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 1950 3.34269e+13 -2.73278e+08 2579.94 -4.69634e+13 7.70909e+07 -1260.43 3.72944e+13 3.94983e+07 13772.6 GPRESSURE: 1950 3.34269e+13 -2.73278e+08 2591.17 -4.69634e+13 7.70909e+07 -1281.9 3.72944e+13 3.94983e+07 13770.4 PRESSAVG: 1950 3.34269e+13 -2.73279e+08 2038.69 -4.69634e+13 7.70917e+07 -1182.07 3.72944e+13 3.94994e+07 14001.3 GPRESSAVG: 1950 3.34269e+13 -2.73279e+08 2039.26 -4.69634e+13 7.70917e+07 -1182.35 3.72944e+13 3.94994e+07 13998.2 ENERGY: 1950 7112.1836 12620.6533 5795.4952 91.1275 -31425.8104 99999999.9999 0.0000 0.0000 8048.5878 99999999.9999 287.3729 99999999.9999 99999999.9999 285.0693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2000 3.34269e+13 -2.73278e+08 1798.04 -4.69634e+13 7.70907e+07 -1202.79 3.72944e+13 3.94986e+07 15387.3 GPRESSURE: 2000 3.34269e+13 -2.73278e+08 1799.45 -4.69634e+13 7.70907e+07 -1206.12 3.72944e+13 3.94987e+07 15412.7 PRESSAVG: 2000 3.34269e+13 -2.73279e+08 1903.83 -4.69634e+13 7.70913e+07 -1515.78 3.72944e+13 3.94996e+07 14482 GPRESSAVG: 2000 3.34269e+13 -2.73279e+08 1901.69 -4.69634e+13 7.70913e+07 -1516.01 3.72944e+13 3.94996e+07 14479.6 TIMING: 2000 CPU: 105.65, 0.0342746/step Wall: 105.65, 0.0342746/step, 2.37066 hours remaining, 70110 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 7117.3462 12758.1746 5786.7533 98.6252 -31428.3077 99999999.9999 0.0000 0.0000 8090.9306 99999999.9999 288.8847 99999999.9999 99999999.9999 287.7975 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 PRESSURE: 2050 3.34269e+13 -2.73279e+08 1912.12 -4.69634e+13 7.70909e+07 -1102.07 3.72944e+13 3.94992e+07 14496.1 GPRESSURE: 2050 3.34269e+13 -2.73279e+08 1903.63 -4.69634e+13 7.7091e+07 -1094.04 3.72944e+13 3.94993e+07 14494.1 PRESSAVG: 2050 3.34269e+13 -2.73279e+08 1983.85 -4.69634e+13 7.70914e+07 -1199.19 3.72944e+13 3.94992e+07 14111.7 GPRESSAVG: 2050 3.34269e+13 -2.73279e+08 1983.85 -4.69634e+13 7.70914e+07 -1196.62 3.72944e+13 3.94992e+07 14108.7 ENERGY: 2050 7126.2333 12784.5604 5783.5743 82.7941 -31398.7479 99999999.9999 0.0000 0.0000 8113.2562 99999999.9999 289.6819 99999999.9999 99999999.9999 287.8047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2100 3.34269e+13 -2.73278e+08 1718.88 -4.69634e+13 7.70925e+07 -1582.04 3.72944e+13 3.94999e+07 14313.1 GPRESSURE: 2100 3.34269e+13 -2.73278e+08 1703.13 -4.69634e+13 7.70925e+07 -1593.58 3.72944e+13 3.94999e+07 14298.6 PRESSAVG: 2100 3.34269e+13 -2.73279e+08 2067.08 -4.69634e+13 7.70917e+07 -1314.76 3.72944e+13 3.94994e+07 14526.3 GPRESSAVG: 2100 3.34269e+13 -2.73279e+08 2067.98 -4.69634e+13 7.70917e+07 -1316.91 3.72944e+13 3.94994e+07 14521.9 ENERGY: 2100 7184.9461 12868.5560 5775.3108 88.8377 -31418.4231 99999999.9999 0.0000 0.0000 8058.2135 99999999.9999 287.7166 99999999.9999 99999999.9999 287.9700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2150 3.34269e+13 -2.73279e+08 1597.9 -4.69634e+13 7.70922e+07 -1024.54 3.72944e+13 3.94992e+07 13726.1 GPRESSURE: 2150 3.34269e+13 -2.73278e+08 1624.04 -4.69634e+13 7.70922e+07 -993.252 3.72944e+13 3.94992e+07 13713.8 PRESSAVG: 2150 3.34269e+13 -2.73279e+08 1671.65 -4.69634e+13 7.70918e+07 -922.777 3.72944e+13 3.94992e+07 14246.5 GPRESSAVG: 2150 3.34269e+13 -2.73279e+08 1671.97 -4.69634e+13 7.70918e+07 -920.317 3.72944e+13 3.94992e+07 14242.3 ENERGY: 2150 7168.3527 12778.4839 5804.1489 99.3497 -31385.6673 99999999.9999 0.0000 0.0000 8181.4265 99999999.9999 292.1159 99999999.9999 99999999.9999 288.4680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2200 3.34269e+13 -2.73278e+08 1670.93 -4.69634e+13 7.70912e+07 -1390.73 3.72944e+13 3.95005e+07 13984.5 GPRESSURE: 2200 3.34269e+13 -2.73278e+08 1704.24 -4.69634e+13 7.70912e+07 -1396.93 3.72944e+13 3.95004e+07 14010.4 PRESSAVG: 2200 3.34269e+13 -2.73278e+08 2023.26 -4.69634e+13 7.70915e+07 -1457.92 3.72944e+13 3.94994e+07 14319.8 GPRESSAVG: 2200 3.34269e+13 -2.73278e+08 2025.39 -4.69634e+13 7.70915e+07 -1456.31 3.72944e+13 3.94994e+07 14318.6 ENERGY: 2200 7191.3673 12780.8601 5771.4338 95.6146 -31377.1079 99999999.9999 0.0000 0.0000 8218.4941 99999999.9999 293.4394 99999999.9999 99999999.9999 291.5040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2250 3.34269e+13 -2.73279e+08 1524.63 -4.69634e+13 7.70907e+07 -1276.82 3.72944e+13 3.95001e+07 14601.1 GPRESSURE: 2250 3.34269e+13 -2.73279e+08 1552.78 -4.69634e+13 7.70908e+07 -1303.3 3.72944e+13 3.95e+07 14570.1 PRESSAVG: 2250 3.34269e+13 -2.73279e+08 2068.85 -4.69634e+13 7.70915e+07 -1363.33 3.72944e+13 3.94992e+07 14093.8 GPRESSAVG: 2250 3.34269e+13 -2.73279e+08 2064.55 -4.69634e+13 7.70914e+07 -1365.33 3.72944e+13 3.94992e+07 14089.6 ENERGY: 2250 7177.7214 12896.5832 5772.5193 96.0732 -31421.5079 99999999.9999 0.0000 0.0000 8140.5272 99999999.9999 290.6556 99999999.9999 99999999.9999 291.8309 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2300 3.34269e+13 -2.73278e+08 807.233 -4.69634e+13 7.70911e+07 -1509.88 3.72944e+13 3.94987e+07 14885.6 GPRESSURE: 2300 3.34269e+13 -2.73278e+08 856.545 -4.69634e+13 7.70909e+07 -1551.21 3.72944e+13 3.94987e+07 14878 PRESSAVG: 2300 3.34269e+13 -2.73279e+08 1635 -4.69634e+13 7.70915e+07 -1377.37 3.72944e+13 3.94991e+07 14311.8 GPRESSAVG: 2300 3.34269e+13 -2.73279e+08 1636.75 -4.69634e+13 7.70915e+07 -1379.12 3.72944e+13 3.94991e+07 14308 ENERGY: 2300 7181.5438 12866.6429 5766.3882 85.8196 -31396.5863 99999999.9999 0.0000 0.0000 8132.9633 99999999.9999 290.3855 99999999.9999 99999999.9999 290.5440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2350 3.34269e+13 -2.73279e+08 2109.91 -4.69634e+13 7.70917e+07 -1285 3.72944e+13 3.94981e+07 14609.3 GPRESSURE: 2350 3.34269e+13 -2.73279e+08 2095.99 -4.69634e+13 7.70916e+07 -1210.3 3.72944e+13 3.94981e+07 14651.1 PRESSAVG: 2350 3.34269e+13 -2.73279e+08 1714.39 -4.69634e+13 7.70915e+07 -1236.91 3.72944e+13 3.9499e+07 14344.5 GPRESSAVG: 2350 3.34269e+13 -2.73279e+08 1712.36 -4.69634e+13 7.70915e+07 -1234.99 3.72944e+13 3.9499e+07 14339.9 ENERGY: 2350 7176.3535 12917.3049 5790.3071 81.9351 -31412.2515 99999999.9999 0.0000 0.0000 8151.3798 99999999.9999 291.0431 99999999.9999 99999999.9999 291.5452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2400 3.34269e+13 -2.73279e+08 1787.31 -4.69634e+13 7.70914e+07 -1438.51 3.72944e+13 3.9499e+07 14193.5 GPRESSURE: 2400 3.34269e+13 -2.73279e+08 1802.45 -4.69634e+13 7.70913e+07 -1410.06 3.72944e+13 3.9499e+07 14165.4 PRESSAVG: 2400 3.34269e+13 -2.73279e+08 1758.52 -4.69634e+13 7.70918e+07 -1108.1 3.72944e+13 3.9499e+07 14345.2 GPRESSAVG: 2400 3.34269e+13 -2.73279e+08 1758.02 -4.69634e+13 7.70918e+07 -1110.72 3.72944e+13 3.9499e+07 14340.7 ENERGY: 2400 7149.9923 12955.0464 5800.0664 83.7924 -31419.5114 99999999.9999 0.0000 0.0000 8100.5267 99999999.9999 289.2274 99999999.9999 99999999.9999 291.9763 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2450 3.34269e+13 -2.73279e+08 2890.07 -4.69634e+13 7.70914e+07 -1532.13 3.72944e+13 3.95013e+07 13475.6 GPRESSURE: 2450 3.34269e+13 -2.73279e+08 2837.16 -4.69634e+13 7.70914e+07 -1523.21 3.72944e+13 3.95012e+07 13471 PRESSAVG: 2450 3.34269e+13 -2.73279e+08 2277.81 -4.69634e+13 7.70915e+07 -1449.4 3.72944e+13 3.94995e+07 14329.9 GPRESSAVG: 2450 3.34269e+13 -2.73279e+08 2278.81 -4.69634e+13 7.70915e+07 -1447.19 3.72944e+13 3.94995e+07 14327.7 ENERGY: 2450 7129.9423 12858.6679 5802.3017 94.4076 -31370.8252 99999999.9999 0.0000 0.0000 8235.4745 99999999.9999 294.0456 99999999.9999 99999999.9999 291.5863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2500 3.34269e+13 -2.73279e+08 1810.86 -4.69634e+13 7.70909e+07 -1033.7 3.72944e+13 3.94982e+07 13895.2 GPRESSURE: 2500 3.34269e+13 -2.73279e+08 1789.76 -4.69634e+13 7.70909e+07 -1022.96 3.72944e+13 3.94983e+07 13895.4 PRESSAVG: 2500 3.34269e+13 -2.73279e+08 1896.16 -4.69634e+13 7.70916e+07 -1056.56 3.72944e+13 3.94995e+07 14377.5 GPRESSAVG: 2500 3.34269e+13 -2.73279e+08 1895.48 -4.69634e+13 7.70916e+07 -1056.26 3.72944e+13 3.94995e+07 14372.9 TIMING: 2500 CPU: 122.642, 0.0339845/step Wall: 122.642, 0.0339845/step, 2.34588 hours remaining, 69900 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 7125.7600 12884.7243 5794.1000 80.3911 -31445.5152 99999999.9999 0.0000 0.0000 8221.5594 99999999.9999 293.5488 99999999.9999 99999999.9999 291.7244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2550 3.34269e+13 -2.73278e+08 1369.47 -4.69634e+13 7.70916e+07 -1409.63 3.72944e+13 3.94986e+07 15397.2 GPRESSURE: 2550 3.34269e+13 -2.73278e+08 1376.75 -4.69634e+13 7.70916e+07 -1426.45 3.72944e+13 3.94987e+07 15398.5 PRESSAVG: 2550 3.34269e+13 -2.73278e+08 1666.58 -4.69634e+13 7.70914e+07 -1515.58 3.72944e+13 3.94988e+07 14452.1 GPRESSAVG: 2550 3.34269e+13 -2.73278e+08 1664.19 -4.69634e+13 7.70914e+07 -1516.36 3.72944e+13 3.94988e+07 14448.7 ENERGY: 2550 7155.6141 12880.3180 5806.9153 90.9100 -31372.4041 99999999.9999 0.0000 0.0000 8223.4969 99999999.9999 293.6180 99999999.9999 99999999.9999 292.3807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2600 3.34269e+13 -2.73279e+08 1885.01 -4.69634e+13 7.70907e+07 -1927.54 3.72944e+13 3.94989e+07 14042.1 GPRESSURE: 2600 3.34269e+13 -2.73279e+08 1839.16 -4.69634e+13 7.70908e+07 -1941.84 3.72944e+13 3.94989e+07 14008.7 PRESSAVG: 2600 3.34269e+13 -2.73279e+08 1667.27 -4.69634e+13 7.70915e+07 -1500.66 3.72944e+13 3.9499e+07 13939.5 GPRESSAVG: 2600 3.34269e+13 -2.73279e+08 1666.54 -4.69634e+13 7.70915e+07 -1499.31 3.72944e+13 3.9499e+07 13938.5 ENERGY: 2600 7155.6785 12870.9498 5814.5094 84.0975 -31405.6588 99999999.9999 0.0000 0.0000 8245.4927 99999999.9999 294.4033 99999999.9999 99999999.9999 293.0188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2650 3.34269e+13 -2.73278e+08 1569.34 -4.69634e+13 7.70919e+07 -1284.25 3.72944e+13 3.94997e+07 14737.5 GPRESSURE: 2650 3.34269e+13 -2.73278e+08 1591.27 -4.69634e+13 7.70919e+07 -1266.09 3.72944e+13 3.94998e+07 14768.8 PRESSAVG: 2650 3.34269e+13 -2.73279e+08 2035.63 -4.69634e+13 7.70912e+07 -1439.53 3.72944e+13 3.94996e+07 14312.6 GPRESSAVG: 2650 3.34269e+13 -2.73279e+08 2035.72 -4.69634e+13 7.70912e+07 -1436.13 3.72944e+13 3.94996e+07 14308 ENERGY: 2650 7213.8642 12902.0674 5827.5242 82.2918 -31430.0254 99999999.9999 0.0000 0.0000 8175.5987 99999999.9999 291.9078 99999999.9999 99999999.9999 293.2460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2700 3.34269e+13 -2.7328e+08 2114.53 -4.69634e+13 7.70917e+07 -1060.63 3.72944e+13 3.95018e+07 14789.9 GPRESSURE: 2700 3.34269e+13 -2.7328e+08 2185.44 -4.69634e+13 7.70917e+07 -1062.1 3.72944e+13 3.95017e+07 14786.2 PRESSAVG: 2700 3.34269e+13 -2.73279e+08 2164.27 -4.69634e+13 7.70915e+07 -1246.36 3.72944e+13 3.94997e+07 14346.7 GPRESSAVG: 2700 3.34269e+13 -2.73279e+08 2166.71 -4.69634e+13 7.70915e+07 -1249.5 3.72944e+13 3.94997e+07 14343.1 ENERGY: 2700 7175.8347 12918.0525 5824.9966 87.6185 -31360.4628 99999999.9999 0.0000 0.0000 8212.5755 99999999.9999 293.2280 99999999.9999 99999999.9999 293.9513 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2750 3.34269e+13 -2.73278e+08 1827.15 -4.69634e+13 7.70907e+07 -1081.37 3.72944e+13 3.94994e+07 13658.9 GPRESSURE: 2750 3.34269e+13 -2.73278e+08 1836.11 -4.69634e+13 7.70907e+07 -1070.96 3.72944e+13 3.94993e+07 13638.4 PRESSAVG: 2750 3.34269e+13 -2.73279e+08 1889.09 -4.69634e+13 7.70918e+07 -1027.7 3.72944e+13 3.95e+07 14124.6 GPRESSAVG: 2750 3.34269e+13 -2.73279e+08 1887.1 -4.69634e+13 7.70918e+07 -1031.61 3.72944e+13 3.95e+07 14120.4 ENERGY: 2750 7178.7503 12960.5085 5873.0028 93.4688 -31398.6414 99999999.9999 0.0000 0.0000 8207.9526 99999999.9999 293.0630 99999999.9999 99999999.9999 295.2727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2800 3.34269e+13 -2.73279e+08 2017.76 -4.69634e+13 7.70919e+07 -1480.73 3.72944e+13 3.95002e+07 13151.4 GPRESSURE: 2800 3.34269e+13 -2.73279e+08 2053.55 -4.69634e+13 7.70919e+07 -1493.53 3.72944e+13 3.95001e+07 13109.9 PRESSAVG: 2800 3.34269e+13 -2.73278e+08 1687.32 -4.69634e+13 7.70913e+07 -1298.48 3.72944e+13 3.9499e+07 14102 GPRESSAVG: 2800 3.34269e+13 -2.73278e+08 1690.59 -4.69634e+13 7.70913e+07 -1297.91 3.72944e+13 3.9499e+07 14097.8 ENERGY: 2800 7191.3050 12839.4610 5782.3425 91.4440 -31373.2064 99999999.9999 0.0000 0.0000 8342.0479 99999999.9999 297.8508 99999999.9999 99999999.9999 296.4599 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2850 3.34269e+13 -2.73278e+08 1996.13 -4.69634e+13 7.70924e+07 -1218.9 3.72944e+13 3.94995e+07 14845.7 GPRESSURE: 2850 3.34269e+13 -2.73278e+08 2016.41 -4.69634e+13 7.70923e+07 -1256.9 3.72944e+13 3.94995e+07 14852.7 PRESSAVG: 2850 3.34269e+13 -2.73279e+08 1795.57 -4.69634e+13 7.70918e+07 -1260.58 3.72944e+13 3.94991e+07 14483.5 GPRESSAVG: 2850 3.34269e+13 -2.73279e+08 1795.68 -4.69634e+13 7.70918e+07 -1256.83 3.72944e+13 3.94991e+07 14482.1 ENERGY: 2850 7175.4263 12991.6708 5772.8790 88.9254 -31388.5207 99999999.9999 0.0000 0.0000 8337.6401 99999999.9999 297.6934 99999999.9999 99999999.9999 296.9304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2900 3.34269e+13 -2.73279e+08 1544.02 -4.69634e+13 7.70928e+07 -1115.8 3.72944e+13 3.94989e+07 13661.6 GPRESSURE: 2900 3.34269e+13 -2.73279e+08 1536.46 -4.69634e+13 7.70928e+07 -1052.66 3.72944e+13 3.94989e+07 13652.2 PRESSAVG: 2900 3.34269e+13 -2.73278e+08 2100.67 -4.69634e+13 7.70915e+07 -1494.88 3.72944e+13 3.94996e+07 14362.3 GPRESSAVG: 2900 3.34269e+13 -2.73278e+08 2099.85 -4.69634e+13 7.70915e+07 -1496.03 3.72944e+13 3.94996e+07 14362 ENERGY: 2900 7172.1262 13038.4175 5784.3831 111.1166 -31408.7169 99999999.9999 0.0000 0.0000 8299.8351 99999999.9999 296.3436 99999999.9999 99999999.9999 296.2848 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 2950 3.34269e+13 -2.73277e+08 1876.86 -4.69634e+13 7.70909e+07 -1076.38 3.72944e+13 3.94982e+07 14987 GPRESSURE: 2950 3.34269e+13 -2.73277e+08 1867.38 -4.69634e+13 7.7091e+07 -1052.6 3.72944e+13 3.94982e+07 14908.6 PRESSAVG: 2950 3.34269e+13 -2.73279e+08 1640.89 -4.69634e+13 7.70916e+07 -1370.88 3.72944e+13 3.94995e+07 14583.3 GPRESSAVG: 2950 3.34269e+13 -2.73279e+08 1639.41 -4.69634e+13 7.70916e+07 -1369.24 3.72944e+13 3.94995e+07 14576 ENERGY: 2950 7200.9991 13009.4817 5817.2547 107.5686 -31415.1106 99999999.9999 0.0000 0.0000 8253.8759 99999999.9999 294.7027 99999999.9999 99999999.9999 296.0610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3000 3.34269e+13 -2.7328e+08 1976.4 -4.69634e+13 7.70909e+07 -1501.64 3.72944e+13 3.94996e+07 14587.1 GPRESSURE: 3000 3.34269e+13 -2.7328e+08 1933.53 -4.69634e+13 7.70909e+07 -1468.07 3.72944e+13 3.94995e+07 14603.4 PRESSAVG: 3000 3.34269e+13 -2.73279e+08 2061.7 -4.69634e+13 7.70915e+07 -1443.81 3.72944e+13 3.94991e+07 14138 GPRESSAVG: 3000 3.34269e+13 -2.73279e+08 2063.29 -4.69634e+13 7.70915e+07 -1443.54 3.72944e+13 3.94991e+07 14134.4 TIMING: 3000 CPU: 139.792, 0.0342984/step Wall: 139.792, 0.0342984/step, 2.36278 hours remaining, 69967 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 7178.4817 12983.2489 5800.9811 89.7160 -31377.5515 99999999.9999 0.0000 0.0000 8386.8839 99999999.9999 299.4517 99999999.9999 99999999.9999 297.1941 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3050 3.34269e+13 -2.73278e+08 2381.76 -4.69634e+13 7.70919e+07 -1232.6 3.72944e+13 3.95003e+07 14470.4 GPRESSURE: 3050 3.34269e+13 -2.73278e+08 2334.09 -4.69634e+13 7.70918e+07 -1161.09 3.72944e+13 3.95001e+07 14503.1 PRESSAVG: 3050 3.34269e+13 -2.73279e+08 2117.92 -4.69634e+13 7.70917e+07 -1084.29 3.72944e+13 3.94992e+07 14545.3 GPRESSAVG: 3050 3.34269e+13 -2.73279e+08 2116.25 -4.69634e+13 7.70917e+07 -1082.88 3.72944e+13 3.94992e+07 14540.7 ENERGY: 3050 7210.0495 13024.4463 5806.9328 89.6775 -31414.6738 99999999.9999 0.0000 0.0000 8365.2525 99999999.9999 298.6793 99999999.9999 99999999.9999 297.4092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3100 3.34269e+13 -2.73278e+08 1899.43 -4.69634e+13 7.70917e+07 -1537.06 3.72944e+13 3.94991e+07 12764.3 GPRESSURE: 3100 3.34269e+13 -2.73278e+08 1873.26 -4.69634e+13 7.70916e+07 -1577.3 3.72944e+13 3.94992e+07 12820 PRESSAVG: 3100 3.34269e+13 -2.73278e+08 1896.48 -4.69634e+13 7.70915e+07 -1206.26 3.72944e+13 3.94988e+07 13964.8 GPRESSAVG: 3100 3.34269e+13 -2.73278e+08 1897.44 -4.69634e+13 7.70915e+07 -1209.05 3.72944e+13 3.94988e+07 13963.2 ENERGY: 3100 7156.0166 13112.3504 5837.8747 90.6339 -31392.3387 99999999.9999 0.0000 0.0000 8285.5749 99999999.9999 295.8345 99999999.9999 99999999.9999 299.1399 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3150 3.34269e+13 -2.73279e+08 2019.92 -4.69634e+13 7.70921e+07 -1086.56 3.72944e+13 3.94982e+07 14720 GPRESSURE: 3150 3.34269e+13 -2.73279e+08 2033.41 -4.69634e+13 7.7092e+07 -1092.34 3.72944e+13 3.94981e+07 14753.8 PRESSAVG: 3150 3.34269e+13 -2.73278e+08 2073.62 -4.69634e+13 7.70915e+07 -1262.83 3.72944e+13 3.9499e+07 14412.4 GPRESSAVG: 3150 3.34269e+13 -2.73278e+08 2074.94 -4.69634e+13 7.70915e+07 -1263.4 3.72944e+13 3.9499e+07 14406.8 ENERGY: 3150 7189.2334 13023.5231 5815.2553 94.6113 -31387.1864 99999999.9999 0.0000 0.0000 8421.8062 99999999.9999 300.6986 99999999.9999 99999999.9999 299.2212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3200 3.34269e+13 -2.73279e+08 1620.52 -4.69634e+13 7.70918e+07 -1270.93 3.72944e+13 3.95008e+07 13887.5 GPRESSURE: 3200 3.34269e+13 -2.73279e+08 1579.56 -4.69634e+13 7.70918e+07 -1261.23 3.72944e+13 3.95008e+07 13899.9 PRESSAVG: 3200 3.34269e+13 -2.73279e+08 1744.92 -4.69634e+13 7.70914e+07 -1346.58 3.72944e+13 3.94994e+07 14181.5 GPRESSAVG: 3200 3.34269e+13 -2.73279e+08 1741.96 -4.69634e+13 7.70914e+07 -1344.81 3.72944e+13 3.94994e+07 14181.8 ENERGY: 3200 7166.5912 13100.1382 5795.4748 99.7805 -31389.6220 99999999.9999 0.0000 0.0000 8459.1341 99999999.9999 302.0314 99999999.9999 99999999.9999 301.8706 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3250 3.34269e+13 -2.7328e+08 1921.92 -4.69634e+13 7.70912e+07 -1137.53 3.72944e+13 3.94994e+07 15791.1 GPRESSURE: 3250 3.34269e+13 -2.7328e+08 1915.21 -4.69634e+13 7.70912e+07 -1140.25 3.72944e+13 3.94994e+07 15782.9 PRESSAVG: 3250 3.34269e+13 -2.73279e+08 1803.9 -4.69634e+13 7.70916e+07 -1076.58 3.72944e+13 3.94993e+07 14255.9 GPRESSAVG: 3250 3.34269e+13 -2.73279e+08 1805.68 -4.69634e+13 7.70916e+07 -1077.11 3.72944e+13 3.94993e+07 14248.2 ENERGY: 3250 7195.8686 13041.6107 5861.9791 106.6120 -31407.1591 99999999.9999 0.0000 0.0000 8416.7865 99999999.9999 300.5193 99999999.9999 99999999.9999 301.3665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3300 3.34269e+13 -2.73279e+08 2296.83 -4.69634e+13 7.70919e+07 -1056.09 3.72944e+13 3.94984e+07 13586.5 GPRESSURE: 3300 3.34269e+13 -2.73279e+08 2308.54 -4.69634e+13 7.70918e+07 -1038.49 3.72944e+13 3.94983e+07 13605.6 PRESSAVG: 3300 3.34269e+13 -2.73278e+08 2061.9 -4.69634e+13 7.70915e+07 -1223.82 3.72944e+13 3.94996e+07 14361.8 GPRESSAVG: 3300 3.34269e+13 -2.73278e+08 2064.19 -4.69634e+13 7.70915e+07 -1224.71 3.72944e+13 3.94996e+07 14359.1 ENERGY: 3300 7202.2179 13011.1306 5806.5885 97.1263 -31389.8421 99999999.9999 0.0000 0.0000 8465.9974 99999999.9999 302.2764 99999999.9999 99999999.9999 301.6792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3350 3.34269e+13 -2.73278e+08 1305.65 -4.69634e+13 7.70914e+07 -1260.43 3.72944e+13 3.95004e+07 14271.9 GPRESSURE: 3350 3.34269e+13 -2.73278e+08 1297.89 -4.69634e+13 7.70914e+07 -1294.92 3.72944e+13 3.95003e+07 14303 PRESSAVG: 3350 3.34269e+13 -2.73279e+08 1853.41 -4.69634e+13 7.70917e+07 -1266.56 3.72944e+13 3.94992e+07 13961.1 GPRESSAVG: 3350 3.34269e+13 -2.73279e+08 1854.09 -4.69634e+13 7.70917e+07 -1267.34 3.72944e+13 3.94992e+07 13956 ENERGY: 3350 7176.0890 13083.6345 5845.5522 96.5091 -31393.5894 99999999.9999 0.0000 0.0000 8411.9049 99999999.9999 300.3450 99999999.9999 99999999.9999 301.5680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3400 3.34269e+13 -2.73279e+08 2081.56 -4.69634e+13 7.7092e+07 -1918.77 3.72944e+13 3.94981e+07 14037.5 GPRESSURE: 3400 3.34269e+13 -2.73279e+08 2098.11 -4.69634e+13 7.7092e+07 -1902.73 3.72944e+13 3.94981e+07 13992.2 PRESSAVG: 3400 3.34269e+13 -2.73279e+08 1904.09 -4.69634e+13 7.70916e+07 -1365.44 3.72944e+13 3.94993e+07 14552.4 GPRESSAVG: 3400 3.34269e+13 -2.73279e+08 1902.63 -4.69634e+13 7.70915e+07 -1368.92 3.72944e+13 3.94993e+07 14551 ENERGY: 3400 7200.6104 13052.7627 5880.4316 91.4702 -31404.3429 99999999.9999 0.0000 0.0000 8456.5779 99999999.9999 301.9401 99999999.9999 99999999.9999 301.8610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3450 3.34269e+13 -2.7328e+08 1669.85 -4.69634e+13 7.70928e+07 -1253.93 3.72944e+13 3.94993e+07 12952 GPRESSURE: 3450 3.34269e+13 -2.7328e+08 1666.71 -4.69634e+13 7.70928e+07 -1266.58 3.72944e+13 3.94993e+07 12996.5 PRESSAVG: 3450 3.34269e+13 -2.73279e+08 1854.05 -4.69634e+13 7.70916e+07 -1297.05 3.72944e+13 3.94992e+07 13961.3 GPRESSAVG: 3450 3.34269e+13 -2.73279e+08 1855.44 -4.69634e+13 7.70916e+07 -1293.79 3.72944e+13 3.94992e+07 13955.5 ENERGY: 3450 7263.2879 13038.7015 5877.2834 80.2015 -31393.6421 99999999.9999 0.0000 0.0000 8481.2154 99999999.9999 302.8198 99999999.9999 99999999.9999 303.2027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3500 3.34269e+13 -2.73278e+08 1873.66 -4.69634e+13 7.7091e+07 -800.733 3.72944e+13 3.9501e+07 15403.7 GPRESSURE: 3500 3.34269e+13 -2.73278e+08 1819.34 -4.69634e+13 7.7091e+07 -823.895 3.72944e+13 3.9501e+07 15430.4 PRESSAVG: 3500 3.34269e+13 -2.73279e+08 1844.61 -4.69634e+13 7.70914e+07 -1210.76 3.72944e+13 3.94993e+07 14477.2 GPRESSAVG: 3500 3.34269e+13 -2.73279e+08 1844.5 -4.69634e+13 7.70914e+07 -1213.19 3.72944e+13 3.94993e+07 14479.2 TIMING: 3500 CPU: 156.929, 0.0342754/step Wall: 156.929, 0.0342754/step, 2.35643 hours remaining, 69906 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 7189.2753 13036.9759 5846.3311 103.4354 -31403.7272 99999999.9999 0.0000 0.0000 8600.5389 99999999.9999 307.0802 99999999.9999 99999999.9999 304.2658 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3550 3.34269e+13 -2.73279e+08 2403.26 -4.69634e+13 7.7091e+07 -788.59 3.72944e+13 3.94977e+07 13409.9 GPRESSURE: 3550 3.34269e+13 -2.73279e+08 2356.48 -4.69634e+13 7.7091e+07 -725.154 3.72944e+13 3.94977e+07 13380.5 PRESSAVG: 3550 3.34269e+13 -2.73279e+08 1939.89 -4.69634e+13 7.70912e+07 -1080.41 3.72944e+13 3.94991e+07 14297.3 GPRESSAVG: 3550 3.34269e+13 -2.73279e+08 1938.14 -4.69634e+13 7.70912e+07 -1079.89 3.72944e+13 3.94991e+07 14290.1 ENERGY: 3550 7207.8799 13073.1007 5806.5265 100.0751 -31390.3795 99999999.9999 0.0000 0.0000 8449.0656 99999999.9999 301.6719 99999999.9999 99999999.9999 303.8911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3600 3.34269e+13 -2.73278e+08 1885.21 -4.69634e+13 7.70914e+07 -1030.47 3.72944e+13 3.9499e+07 14182.1 GPRESSURE: 3600 3.34269e+13 -2.73278e+08 1816.39 -4.69634e+13 7.70913e+07 -1002 3.72944e+13 3.94989e+07 14248 PRESSAVG: 3600 3.34269e+13 -2.73278e+08 2248.18 -4.69634e+13 7.70916e+07 -1446.89 3.72944e+13 3.94988e+07 14179.5 GPRESSAVG: 3600 3.34269e+13 -2.73278e+08 2250.06 -4.69634e+13 7.70916e+07 -1447.15 3.72944e+13 3.94988e+07 14174.5 ENERGY: 3600 7175.9212 13057.8558 5835.2670 98.5131 -31395.3798 99999999.9999 0.0000 0.0000 8444.0667 99999999.9999 301.4934 99999999.9999 99999999.9999 302.6560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3650 3.34269e+13 -2.73278e+08 2436.69 -4.69634e+13 7.70914e+07 -1370.37 3.72944e+13 3.94988e+07 13954.8 GPRESSURE: 3650 3.34269e+13 -2.73278e+08 2476.59 -4.69634e+13 7.70914e+07 -1397.96 3.72944e+13 3.94989e+07 13972.9 PRESSAVG: 3650 3.34269e+13 -2.73279e+08 2167.33 -4.69634e+13 7.70915e+07 -1045.33 3.72944e+13 3.9499e+07 14448.4 GPRESSAVG: 3650 3.34269e+13 -2.73279e+08 2165.04 -4.69634e+13 7.70915e+07 -1046.28 3.72944e+13 3.9499e+07 14447.7 ENERGY: 3650 7196.0202 13106.9187 5843.9417 88.2740 -31387.3530 99999999.9999 0.0000 0.0000 8418.7706 99999999.9999 300.5902 99999999.9999 99999999.9999 301.9610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3700 3.34269e+13 -2.73279e+08 1744.86 -4.69634e+13 7.7092e+07 -1258.04 3.72944e+13 3.94988e+07 14597 GPRESSURE: 3700 3.34269e+13 -2.73279e+08 1711.79 -4.69634e+13 7.7092e+07 -1221 3.72944e+13 3.94987e+07 14551.6 PRESSAVG: 3700 3.34269e+13 -2.73279e+08 1900.9 -4.69634e+13 7.70916e+07 -1490.08 3.72944e+13 3.94994e+07 14313.2 GPRESSAVG: 3700 3.34269e+13 -2.73279e+08 1901.45 -4.69634e+13 7.70916e+07 -1489.32 3.72944e+13 3.94994e+07 14309.8 ENERGY: 3700 7242.8931 13026.7088 5860.4881 99.5985 -31374.9083 99999999.9999 0.0000 0.0000 8422.7552 99999999.9999 300.7325 99999999.9999 99999999.9999 301.7960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3750 3.34269e+13 -2.73278e+08 1857.27 -4.69634e+13 7.70907e+07 -1221.78 3.72944e+13 3.94993e+07 14738.6 GPRESSURE: 3750 3.34269e+13 -2.73278e+08 1888.07 -4.69634e+13 7.70907e+07 -1185.75 3.72944e+13 3.94992e+07 14741.3 PRESSAVG: 3750 3.34269e+13 -2.73278e+08 1910.24 -4.69634e+13 7.70917e+07 -1328.36 3.72944e+13 3.94991e+07 14013.1 GPRESSAVG: 3750 3.34269e+13 -2.73278e+08 1910.35 -4.69634e+13 7.70917e+07 -1328.03 3.72944e+13 3.94991e+07 14009 ENERGY: 3750 7212.2476 13004.3400 5872.6701 96.5462 -31411.7143 99999999.9999 0.0000 0.0000 8469.0936 99999999.9999 302.3870 99999999.9999 99999999.9999 302.2140 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3800 3.34269e+13 -2.73279e+08 1896.3 -4.69634e+13 7.70909e+07 -1761.59 3.72944e+13 3.94987e+07 13735.4 GPRESSURE: 3800 3.34269e+13 -2.73279e+08 1907.5 -4.69634e+13 7.7091e+07 -1801.23 3.72944e+13 3.94988e+07 13731.7 PRESSAVG: 3800 3.34269e+13 -2.73279e+08 1740.66 -4.69634e+13 7.70914e+07 -1477.88 3.72944e+13 3.94994e+07 14382.8 GPRESSAVG: 3800 3.34269e+13 -2.73279e+08 1745.42 -4.69634e+13 7.70914e+07 -1479.27 3.72944e+13 3.94994e+07 14380.4 ENERGY: 3800 7198.4218 12984.1732 5895.1939 97.2691 -31406.4262 99999999.9999 0.0000 0.0000 8419.5061 99999999.9999 300.6164 99999999.9999 99999999.9999 300.5328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3850 3.34269e+13 -2.73278e+08 1629.58 -4.69634e+13 7.70922e+07 -1417.19 3.72944e+13 3.94998e+07 14251.2 GPRESSURE: 3850 3.34269e+13 -2.73278e+08 1579.94 -4.69634e+13 7.70922e+07 -1432.4 3.72944e+13 3.94998e+07 14230 PRESSAVG: 3850 3.34269e+13 -2.73278e+08 1835.23 -4.69634e+13 7.70911e+07 -1255.63 3.72944e+13 3.94997e+07 14641.1 GPRESSAVG: 3850 3.34269e+13 -2.73278e+08 1835.12 -4.69634e+13 7.70911e+07 -1256.22 3.72944e+13 3.94997e+07 14634 ENERGY: 3850 7190.8521 12999.2256 5858.7568 101.6297 -31385.7846 99999999.9999 0.0000 0.0000 8421.4247 99999999.9999 300.6850 99999999.9999 99999999.9999 299.0216 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3900 3.34269e+13 -2.73279e+08 1358.18 -4.69634e+13 7.70917e+07 -1142.24 3.72944e+13 3.95e+07 14407.3 GPRESSURE: 3900 3.34269e+13 -2.73279e+08 1412.6 -4.69634e+13 7.70918e+07 -1113.55 3.72944e+13 3.94999e+07 14368.5 PRESSAVG: 3900 3.34269e+13 -2.73279e+08 1930.76 -4.69634e+13 7.70919e+07 -1217.53 3.72944e+13 3.94992e+07 14436.6 GPRESSAVG: 3900 3.34269e+13 -2.73279e+08 1928.79 -4.69634e+13 7.70919e+07 -1215.9 3.72944e+13 3.94992e+07 14431.8 ENERGY: 3900 7188.4769 13032.1397 5806.0323 96.6026 -31417.2812 99999999.9999 0.0000 0.0000 8368.6940 99999999.9999 298.8022 99999999.9999 99999999.9999 299.0303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 3950 3.34269e+13 -2.73278e+08 2521.64 -4.69634e+13 7.70906e+07 -1229.12 3.72944e+13 3.95e+07 13331.5 GPRESSURE: 3950 3.34269e+13 -2.73278e+08 2545.16 -4.69634e+13 7.70906e+07 -1215.51 3.72944e+13 3.95e+07 13380.1 PRESSAVG: 3950 3.34269e+13 -2.73279e+08 2162.49 -4.69634e+13 7.70916e+07 -1138.33 3.72944e+13 3.94995e+07 14028.6 GPRESSAVG: 3950 3.34269e+13 -2.73279e+08 2162.59 -4.69634e+13 7.70916e+07 -1137.38 3.72944e+13 3.94995e+07 14031.1 ENERGY: 3950 7193.9236 12987.3284 5849.0412 97.2526 -31386.3144 99999999.9999 0.0000 0.0000 8417.3624 99999999.9999 300.5399 99999999.9999 99999999.9999 299.2562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4000 3.34269e+13 -2.73279e+08 2462.89 -4.69634e+13 7.70919e+07 -1375.2 3.72944e+13 3.94991e+07 14547.7 GPRESSURE: 4000 3.34269e+13 -2.73279e+08 2410.06 -4.69634e+13 7.70919e+07 -1362.9 3.72944e+13 3.9499e+07 14471.9 PRESSAVG: 4000 3.34269e+13 -2.73279e+08 2165.29 -4.69634e+13 7.70916e+07 -1327.83 3.72944e+13 3.94996e+07 14601.7 GPRESSAVG: 4000 3.34269e+13 -2.73279e+08 2163.47 -4.69634e+13 7.70916e+07 -1328.4 3.72944e+13 3.94996e+07 14595.9 TIMING: 4000 CPU: 174.057, 0.0342559/step Wall: 174.057, 0.0342559/step, 2.35033 hours remaining, 69965 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 7220.2730 12949.3679 5817.7869 101.6640 -31382.2198 99999999.9999 0.0000 0.0000 8435.9779 99999999.9999 301.2046 99999999.9999 99999999.9999 299.5349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4050 3.34269e+13 -2.73279e+08 2282.17 -4.69634e+13 7.70915e+07 -1323.47 3.72944e+13 3.94984e+07 14814.5 GPRESSURE: 4050 3.34269e+13 -2.73279e+08 2295.19 -4.69634e+13 7.70916e+07 -1309.53 3.72944e+13 3.94985e+07 14765.3 PRESSAVG: 4050 3.34269e+13 -2.73279e+08 1893.62 -4.69634e+13 7.70913e+07 -1252.77 3.72944e+13 3.94992e+07 14025.8 GPRESSAVG: 4050 3.34269e+13 -2.73279e+08 1894.65 -4.69634e+13 7.70913e+07 -1252.78 3.72944e+13 3.94992e+07 14021.2 ENERGY: 4050 7188.3057 12935.6948 5845.1329 96.2448 -31375.0491 99999999.9999 0.0000 0.0000 8443.4987 99999999.9999 301.4731 99999999.9999 99999999.9999 299.7848 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4100 3.34269e+13 -2.7328e+08 2401.72 -4.69634e+13 7.70922e+07 -1979.07 3.72944e+13 3.94989e+07 14429.6 GPRESSURE: 4100 3.34269e+13 -2.73279e+08 2407.95 -4.69634e+13 7.70922e+07 -1951.53 3.72944e+13 3.94989e+07 14413.2 PRESSAVG: 4100 3.34269e+13 -2.73279e+08 1979.87 -4.69634e+13 7.70918e+07 -1314.22 3.72944e+13 3.94993e+07 14476.6 GPRESSAVG: 4100 3.34269e+13 -2.73279e+08 1981.09 -4.69634e+13 7.70918e+07 -1313.03 3.72944e+13 3.94993e+07 14473.4 ENERGY: 4100 7207.0057 13021.2444 5823.8554 103.0073 -31372.2204 99999999.9999 0.0000 0.0000 8410.2409 99999999.9999 300.2856 99999999.9999 99999999.9999 300.3187 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4150 3.34269e+13 -2.73278e+08 1752.32 -4.69634e+13 7.70917e+07 -1121.13 3.72944e+13 3.94993e+07 14386.3 GPRESSURE: 4150 3.34269e+13 -2.73278e+08 1732.75 -4.69634e+13 7.70917e+07 -1102.88 3.72944e+13 3.94993e+07 14343.4 PRESSAVG: 4150 3.34269e+13 -2.73279e+08 1622.1 -4.69634e+13 7.70914e+07 -1353.39 3.72944e+13 3.94985e+07 13809.1 GPRESSAVG: 4150 3.34269e+13 -2.73279e+08 1620.62 -4.69634e+13 7.70914e+07 -1358.04 3.72944e+13 3.94985e+07 13807.9 ENERGY: 4150 7135.3033 13048.9640 5805.8579 103.5046 -31374.2467 99999999.9999 0.0000 0.0000 8466.0591 99999999.9999 302.2786 99999999.9999 99999999.9999 300.0444 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4200 3.34269e+13 -2.73278e+08 1568.41 -4.69634e+13 7.70918e+07 -1367.66 3.72944e+13 3.94989e+07 15388.2 GPRESSURE: 4200 3.34269e+13 -2.73278e+08 1650.53 -4.69634e+13 7.70918e+07 -1352.5 3.72944e+13 3.9499e+07 15308.9 PRESSAVG: 4200 3.34269e+13 -2.73278e+08 1763.43 -4.69634e+13 7.70914e+07 -1030.79 3.72944e+13 3.94995e+07 14495.3 GPRESSAVG: 4200 3.34269e+13 -2.73278e+08 1763.34 -4.69634e+13 7.70914e+07 -1027.82 3.72944e+13 3.94995e+07 14489.1 ENERGY: 4200 7216.8131 13168.2212 5832.1591 99.9349 -31402.4947 99999999.9999 0.0000 0.0000 8335.8053 99999999.9999 297.6279 99999999.9999 99999999.9999 300.9797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4250 3.34269e+13 -2.73279e+08 2092.89 -4.69634e+13 7.70916e+07 -1076.48 3.72944e+13 3.95004e+07 12145.5 GPRESSURE: 4250 3.34269e+13 -2.73279e+08 2064.45 -4.69634e+13 7.70916e+07 -1030 3.72944e+13 3.95004e+07 12131.2 PRESSAVG: 4250 3.34269e+13 -2.73279e+08 1988.36 -4.69634e+13 7.70918e+07 -1298.13 3.72944e+13 3.9499e+07 14357.8 GPRESSAVG: 4250 3.34269e+13 -2.73279e+08 1990.91 -4.69634e+13 7.70918e+07 -1297.41 3.72944e+13 3.9499e+07 14353.3 ENERGY: 4250 7189.4458 13026.9736 5840.8825 95.5205 -31380.0338 99999999.9999 0.0000 0.0000 8490.1614 99999999.9999 303.1392 99999999.9999 99999999.9999 301.3460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4300 3.34269e+13 -2.73279e+08 859.311 -4.69634e+13 7.7092e+07 -1396.36 3.72944e+13 3.94994e+07 14722.1 GPRESSURE: 4300 3.34269e+13 -2.73279e+08 820.469 -4.69634e+13 7.7092e+07 -1405.93 3.72944e+13 3.94993e+07 14739.6 PRESSAVG: 4300 3.34269e+13 -2.73279e+08 2024.3 -4.69634e+13 7.70917e+07 -1380.15 3.72944e+13 3.94999e+07 14051.1 GPRESSAVG: 4300 3.34269e+13 -2.73279e+08 2020 -4.69634e+13 7.70917e+07 -1380.36 3.72944e+13 3.94999e+07 14048.1 ENERGY: 4300 7224.0763 13092.2544 5851.2777 103.0090 -31409.9134 99999999.9999 0.0000 0.0000 8339.8722 99999999.9999 297.7731 99999999.9999 99999999.9999 301.9429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4350 3.34269e+13 -2.73279e+08 2003.9 -4.69634e+13 7.70919e+07 -2013.02 3.72944e+13 3.95007e+07 15959.6 GPRESSURE: 4350 3.34269e+13 -2.73279e+08 2082.15 -4.69634e+13 7.7092e+07 -1995.02 3.72944e+13 3.95008e+07 15904.6 PRESSAVG: 4350 3.34269e+13 -2.73279e+08 1899.44 -4.69634e+13 7.70915e+07 -1221.01 3.72944e+13 3.94994e+07 14311.8 GPRESSAVG: 4350 3.34269e+13 -2.73279e+08 1903.32 -4.69634e+13 7.70915e+07 -1220.44 3.72944e+13 3.94994e+07 14308.5 ENERGY: 4350 7203.6726 13047.6312 5821.9237 97.3015 -31389.5416 99999999.9999 0.0000 0.0000 8461.0598 99999999.9999 302.1001 99999999.9999 99999999.9999 301.4117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 213.787 LOAD: AVG 2.90787 MAX 3.43255 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.896334 LDB: TIME 213.789 LOAD: AVG 2.90787 MAX 2.96595 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.896334 PRESSURE: 4400 3.34269e+13 -2.73279e+08 1999.33 -4.69634e+13 7.70915e+07 -1109.71 3.72944e+13 3.94989e+07 13540.9 GPRESSURE: 4400 3.34269e+13 -2.73279e+08 1965.7 -4.69634e+13 7.70915e+07 -1134.06 3.72944e+13 3.94988e+07 13543 PRESSAVG: 4400 3.34269e+13 -2.73279e+08 1931.66 -4.69634e+13 7.70917e+07 -1324.65 3.72944e+13 3.94994e+07 14313.2 GPRESSAVG: 4400 3.34269e+13 -2.73279e+08 1930.57 -4.69634e+13 7.70917e+07 -1326.56 3.72944e+13 3.94994e+07 14311.1 ENERGY: 4400 7181.6357 13027.0163 5841.6704 102.4125 -31399.9290 99999999.9999 0.0000 0.0000 8440.8619 99999999.9999 301.3790 99999999.9999 99999999.9999 300.9211 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4450 3.34269e+13 -2.73278e+08 2193.81 -4.69634e+13 7.70913e+07 -1034.1 3.72944e+13 3.94989e+07 15353.2 GPRESSURE: 4450 3.34269e+13 -2.73278e+08 2196.93 -4.69634e+13 7.70913e+07 -1044.97 3.72944e+13 3.94989e+07 15376.5 PRESSAVG: 4450 3.34269e+13 -2.73278e+08 1949.62 -4.69634e+13 7.70911e+07 -1259.25 3.72944e+13 3.94994e+07 14046.7 GPRESSAVG: 4450 3.34269e+13 -2.73278e+08 1949.8 -4.69634e+13 7.70911e+07 -1258.73 3.72944e+13 3.94993e+07 14043.9 ENERGY: 4450 7184.1549 13002.1840 5833.2760 94.1420 -31436.0534 99999999.9999 0.0000 0.0000 8474.4376 99999999.9999 302.5778 99999999.9999 99999999.9999 301.2770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4500 3.34269e+13 -2.73277e+08 1901.71 -4.69634e+13 7.70909e+07 -854.74 3.72944e+13 3.94983e+07 13919.8 GPRESSURE: 4500 3.34269e+13 -2.73277e+08 1956.33 -4.69634e+13 7.70909e+07 -883.737 3.72944e+13 3.94985e+07 13929.6 PRESSAVG: 4500 3.34269e+13 -2.73278e+08 2096.79 -4.69634e+13 7.70916e+07 -1447.21 3.72944e+13 3.94991e+07 14336.2 GPRESSAVG: 4500 3.34269e+13 -2.73278e+08 2098.84 -4.69634e+13 7.70916e+07 -1446.47 3.72944e+13 3.94991e+07 14332.4 TIMING: 4500 CPU: 191.228, 0.034341/step Wall: 191.228, 0.034341/step, 2.35141 hours remaining, 70140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 7198.4099 13005.2912 5879.4193 101.1239 -31389.8820 99999999.9999 0.0000 0.0000 8400.5326 99999999.9999 299.9390 99999999.9999 99999999.9999 301.7137 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4550 3.34269e+13 -2.73279e+08 856.948 -4.69634e+13 7.70922e+07 -1391.97 3.72944e+13 3.94998e+07 15404.9 GPRESSURE: 4550 3.34269e+13 -2.73279e+08 848.093 -4.69634e+13 7.70921e+07 -1410.81 3.72944e+13 3.94997e+07 15303.5 PRESSAVG: 4550 3.34269e+13 -2.73278e+08 1905.17 -4.69634e+13 7.70916e+07 -1353.53 3.72944e+13 3.94992e+07 14418.9 GPRESSAVG: 4550 3.34269e+13 -2.73278e+08 1905.28 -4.69634e+13 7.70916e+07 -1356 3.72944e+13 3.94992e+07 14413.8 ENERGY: 4550 7197.5392 13023.1750 5825.3969 108.6533 -31376.5407 99999999.9999 0.0000 0.0000 8564.0818 99999999.9999 305.7785 99999999.9999 99999999.9999 303.4279 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4600 3.34269e+13 -2.73279e+08 1788.51 -4.69634e+13 7.70918e+07 -1552.89 3.72944e+13 3.95011e+07 14146.9 GPRESSURE: 4600 3.34269e+13 -2.73279e+08 1791.71 -4.69634e+13 7.70918e+07 -1580.54 3.72944e+13 3.95011e+07 14145.3 PRESSAVG: 4600 3.34269e+13 -2.73279e+08 1728.18 -4.69634e+13 7.70917e+07 -1169.74 3.72944e+13 3.94994e+07 14348.3 GPRESSAVG: 4600 3.34269e+13 -2.73279e+08 1724.44 -4.69634e+13 7.70917e+07 -1167.67 3.72944e+13 3.94994e+07 14344.2 ENERGY: 4600 7196.1212 12987.6864 5836.4610 103.6596 -31407.5966 99999999.9999 0.0000 0.0000 8534.7299 99999999.9999 304.7305 99999999.9999 99999999.9999 302.3299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4650 3.34269e+13 -2.73278e+08 2039.24 -4.69634e+13 7.70918e+07 -1370.79 3.72944e+13 3.94993e+07 13190.8 GPRESSURE: 4650 3.34269e+13 -2.73278e+08 2000.8 -4.69634e+13 7.70919e+07 -1361.3 3.72944e+13 3.94994e+07 13141 PRESSAVG: 4650 3.34269e+13 -2.73279e+08 1549.05 -4.69634e+13 7.70918e+07 -1182.68 3.72944e+13 3.94995e+07 14398.6 GPRESSAVG: 4650 3.34269e+13 -2.73279e+08 1549.62 -4.69634e+13 7.70918e+07 -1183.36 3.72944e+13 3.94995e+07 14393.7 ENERGY: 4650 7216.5355 13111.1782 5859.4125 86.2689 -31390.4115 99999999.9999 0.0000 0.0000 8414.1214 99999999.9999 300.4242 99999999.9999 99999999.9999 302.0874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4700 3.34269e+13 -2.73279e+08 1659.79 -4.69634e+13 7.70914e+07 -1753.49 3.72944e+13 3.95e+07 13715.4 GPRESSURE: 4700 3.34269e+13 -2.73279e+08 1653.95 -4.69634e+13 7.70914e+07 -1691.1 3.72944e+13 3.95001e+07 13720.7 PRESSAVG: 4700 3.34269e+13 -2.73278e+08 2343.04 -4.69634e+13 7.70916e+07 -1274.06 3.72944e+13 3.9499e+07 14151.2 GPRESSAVG: 4700 3.34269e+13 -2.73278e+08 2339.28 -4.69634e+13 7.70916e+07 -1273.37 3.72944e+13 3.9499e+07 14150.8 ENERGY: 4700 7244.8877 13088.0695 5787.0721 90.9215 -31381.4871 99999999.9999 0.0000 0.0000 8445.8233 99999999.9999 301.5561 99999999.9999 99999999.9999 301.7999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4750 3.34269e+13 -2.73278e+08 1189.02 -4.69634e+13 7.70914e+07 -1136.94 3.72944e+13 3.94974e+07 14118.9 GPRESSURE: 4750 3.34269e+13 -2.73278e+08 1224.26 -4.69634e+13 7.70914e+07 -1177.26 3.72944e+13 3.94974e+07 14129.7 PRESSAVG: 4750 3.34269e+13 -2.73279e+08 1819.34 -4.69634e+13 7.70913e+07 -1245.85 3.72944e+13 3.94994e+07 14119.9 GPRESSAVG: 4750 3.34269e+13 -2.73279e+08 1823.43 -4.69634e+13 7.70913e+07 -1242.98 3.72944e+13 3.94994e+07 14114.1 ENERGY: 4750 7233.1591 13058.8266 5835.8479 94.7754 -31397.8535 99999999.9999 0.0000 0.0000 8457.1400 99999999.9999 301.9602 99999999.9999 99999999.9999 302.1625 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4800 3.34269e+13 -2.73278e+08 2013.63 -4.69634e+13 7.70908e+07 -1420.9 3.72944e+13 3.94992e+07 13833.1 GPRESSURE: 4800 3.34269e+13 -2.73278e+08 2020.94 -4.69634e+13 7.70908e+07 -1449.15 3.72944e+13 3.94992e+07 13792.9 PRESSAVG: 4800 3.34269e+13 -2.73278e+08 1726.77 -4.69634e+13 7.70914e+07 -1583.24 3.72944e+13 3.94997e+07 14074.6 GPRESSAVG: 4800 3.34269e+13 -2.73278e+08 1729.74 -4.69634e+13 7.70914e+07 -1584.62 3.72944e+13 3.94997e+07 14071.2 ENERGY: 4800 7168.8397 13109.1205 5817.4625 99.7295 -31392.8187 99999999.9999 0.0000 0.0000 8407.7570 99999999.9999 300.1969 99999999.9999 99999999.9999 302.1765 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4850 3.34269e+13 -2.73279e+08 1218.24 -4.69634e+13 7.7091e+07 -1557.97 3.72944e+13 3.94995e+07 14680 GPRESSURE: 4850 3.34269e+13 -2.73279e+08 1212.88 -4.69634e+13 7.70911e+07 -1529.87 3.72944e+13 3.94994e+07 14702 PRESSAVG: 4850 3.34269e+13 -2.73279e+08 1975.31 -4.69634e+13 7.70912e+07 -1365.47 3.72944e+13 3.94989e+07 14261.4 GPRESSAVG: 4850 3.34269e+13 -2.73279e+08 1970.44 -4.69634e+13 7.70912e+07 -1368 3.72944e+13 3.94989e+07 14260 ENERGY: 4850 7236.8853 13108.5249 5845.2252 89.3001 -31378.8836 99999999.9999 0.0000 0.0000 8440.6300 99999999.9999 301.3707 99999999.9999 99999999.9999 301.8219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4900 3.34269e+13 -2.73278e+08 2431.25 -4.69634e+13 7.7091e+07 -1837.75 3.72944e+13 3.94989e+07 14286.1 GPRESSURE: 4900 3.34269e+13 -2.73278e+08 2441.33 -4.69634e+13 7.7091e+07 -1878.17 3.72944e+13 3.94989e+07 14258.3 PRESSAVG: 4900 3.34269e+13 -2.73278e+08 2125.96 -4.69634e+13 7.70913e+07 -1558.56 3.72944e+13 3.94995e+07 14269.6 GPRESSAVG: 4900 3.34269e+13 -2.73278e+08 2127.06 -4.69634e+13 7.70913e+07 -1554.36 3.72944e+13 3.94995e+07 14265.5 ENERGY: 4900 7203.3824 13128.0141 5837.0748 88.4406 -31396.5562 99999999.9999 0.0000 0.0000 8483.0032 99999999.9999 302.8836 99999999.9999 99999999.9999 301.6525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 4950 3.34269e+13 -2.73279e+08 2123.61 -4.69634e+13 7.70919e+07 -1047.7 3.72944e+13 3.94998e+07 12973.1 GPRESSURE: 4950 3.34269e+13 -2.73279e+08 2195.43 -4.69634e+13 7.70919e+07 -1060.65 3.72944e+13 3.94999e+07 12986.5 PRESSAVG: 4950 3.34269e+13 -2.73279e+08 1735.72 -4.69634e+13 7.70916e+07 -1357.72 3.72944e+13 3.94992e+07 14374 GPRESSAVG: 4950 3.34269e+13 -2.73279e+08 1736.47 -4.69634e+13 7.70916e+07 -1359.03 3.72944e+13 3.94992e+07 14370.3 ENERGY: 4950 7206.9824 13089.0196 5831.1382 88.0125 -31356.3798 99999999.9999 0.0000 0.0000 8413.5271 99999999.9999 300.4030 99999999.9999 99999999.9999 302.6173 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5000 3.34269e+13 -2.73278e+08 2208.24 -4.69634e+13 7.70916e+07 -966.755 3.72944e+13 3.94993e+07 14028.9 GPRESSURE: 5000 3.34269e+13 -2.73278e+08 2249.45 -4.69634e+13 7.70916e+07 -943.348 3.72944e+13 3.94993e+07 13979.9 PRESSAVG: 5000 3.34269e+13 -2.73279e+08 1893.61 -4.69634e+13 7.70917e+07 -813.676 3.72944e+13 3.94991e+07 14493.7 GPRESSAVG: 5000 3.34269e+13 -2.73279e+08 1894.62 -4.69634e+13 7.70917e+07 -811.486 3.72944e+13 3.94991e+07 14490.7 TIMING: 5000 CPU: 208.176, 0.0338963/step Wall: 208.176, 0.0338963/step, 2.31624 hours remaining, 70366 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 7222.9681 13140.4473 5875.6382 95.3461 -31389.3180 99999999.9999 0.0000 0.0000 8425.2236 99999999.9999 300.8206 99999999.9999 99999999.9999 303.4731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 PRESSURE: 5050 3.34269e+13 -2.73278e+08 2205.19 -4.69634e+13 7.70913e+07 -1831.83 3.72944e+13 3.94996e+07 13765.7 GPRESSURE: 5050 3.34269e+13 -2.73278e+08 2170.85 -4.69634e+13 7.70914e+07 -1785.37 3.72944e+13 3.94996e+07 13775.7 PRESSAVG: 5050 3.34269e+13 -2.73278e+08 2031.88 -4.69634e+13 7.70915e+07 -1281.45 3.72944e+13 3.94995e+07 14205.8 GPRESSAVG: 5050 3.34269e+13 -2.73278e+08 2030.69 -4.69634e+13 7.70915e+07 -1280.53 3.72944e+13 3.94995e+07 14199.8 ENERGY: 5050 7254.6388 13068.6187 5853.1112 104.6932 -31413.0925 99999999.9999 0.0000 0.0000 8545.3441 99999999.9999 305.1095 99999999.9999 99999999.9999 303.9306 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5100 3.34269e+13 -2.73278e+08 1943.36 -4.69634e+13 7.70914e+07 -2066.69 3.72944e+13 3.94992e+07 14908 GPRESSURE: 5100 3.34269e+13 -2.73278e+08 1944.53 -4.69634e+13 7.70913e+07 -2059.29 3.72944e+13 3.94992e+07 14895.9 PRESSAVG: 5100 3.34269e+13 -2.73278e+08 1849.67 -4.69634e+13 7.70916e+07 -1502.52 3.72944e+13 3.94992e+07 14203.9 GPRESSAVG: 5100 3.34269e+13 -2.73278e+08 1848.82 -4.69634e+13 7.70916e+07 -1502.14 3.72944e+13 3.94992e+07 14200.8 ENERGY: 5100 7206.6366 13039.2607 5829.1708 99.3137 -31376.8805 99999999.9999 0.0000 0.0000 8658.8537 99999999.9999 309.1623 99999999.9999 99999999.9999 305.4081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5150 3.34269e+13 -2.73279e+08 1699.83 -4.69634e+13 7.70918e+07 -477.703 3.72944e+13 3.94985e+07 13298.1 GPRESSURE: 5150 3.34269e+13 -2.73279e+08 1779.08 -4.69634e+13 7.70917e+07 -469.659 3.72944e+13 3.94984e+07 13294.7 PRESSAVG: 5150 3.34269e+13 -2.73279e+08 1906.74 -4.69634e+13 7.70917e+07 -1096.56 3.72944e+13 3.94989e+07 14245.4 GPRESSAVG: 5150 3.34269e+13 -2.73279e+08 1908.34 -4.69634e+13 7.70917e+07 -1096.06 3.72944e+13 3.94989e+07 14244.1 ENERGY: 5150 7166.0810 13104.0549 5840.6204 93.5250 -31408.1359 99999999.9999 0.0000 0.0000 8506.2449 99999999.9999 303.7134 99999999.9999 99999999.9999 304.4670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5200 3.34269e+13 -2.73278e+08 1963.88 -4.69634e+13 7.7092e+07 -1246.48 3.72944e+13 3.94986e+07 14669 GPRESSURE: 5200 3.34269e+13 -2.73278e+08 2007.03 -4.69634e+13 7.7092e+07 -1248.3 3.72944e+13 3.94985e+07 14670.5 PRESSAVG: 5200 3.34269e+13 -2.73278e+08 1902.24 -4.69634e+13 7.70917e+07 -1159.72 3.72944e+13 3.94993e+07 14691.8 GPRESSAVG: 5200 3.34269e+13 -2.73278e+08 1903.1 -4.69634e+13 7.70917e+07 -1157.34 3.72944e+13 3.94993e+07 14684 ENERGY: 5200 7189.1359 13112.4869 5859.2640 107.6212 -31413.4468 99999999.9999 0.0000 0.0000 8487.2813 99999999.9999 303.0363 99999999.9999 99999999.9999 303.0604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5250 3.34269e+13 -2.7328e+08 2370.29 -4.69634e+13 7.70912e+07 -943.146 3.72944e+13 3.94987e+07 13872 GPRESSURE: 5250 3.34269e+13 -2.7328e+08 2319.4 -4.69634e+13 7.70912e+07 -945.245 3.72944e+13 3.94986e+07 13890.8 PRESSAVG: 5250 3.34269e+13 -2.73279e+08 1912.94 -4.69634e+13 7.70915e+07 -1137.9 3.72944e+13 3.94994e+07 14066.8 GPRESSAVG: 5250 3.34269e+13 -2.73279e+08 1908.89 -4.69634e+13 7.70915e+07 -1139.9 3.72944e+13 3.94994e+07 14064.7 ENERGY: 5250 7230.7809 13070.1714 5865.4381 106.5749 -31399.3653 99999999.9999 0.0000 0.0000 8471.7686 99999999.9999 302.4825 99999999.9999 99999999.9999 302.5447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5300 3.34269e+13 -2.7328e+08 1957.74 -4.69634e+13 7.70931e+07 -1207.6 3.72944e+13 3.9499e+07 13951.7 GPRESSURE: 5300 3.34269e+13 -2.73279e+08 1936.91 -4.69634e+13 7.7093e+07 -1247.5 3.72944e+13 3.9499e+07 13970.2 PRESSAVG: 5300 3.34269e+13 -2.73279e+08 1867.4 -4.69634e+13 7.70916e+07 -1101.58 3.72944e+13 3.94994e+07 14240.7 GPRESSAVG: 5300 3.34269e+13 -2.73279e+08 1862.74 -4.69634e+13 7.70916e+07 -1102.58 3.72944e+13 3.94994e+07 14239 ENERGY: 5300 7174.9633 13106.5444 5844.5395 99.0194 -31391.3260 99999999.9999 0.0000 0.0000 8510.6501 99999999.9999 303.8707 99999999.9999 99999999.9999 302.4751 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5350 3.34269e+13 -2.73278e+08 1738.31 -4.69634e+13 7.70915e+07 -1935.37 3.72944e+13 3.94994e+07 14492.1 GPRESSURE: 5350 3.34269e+13 -2.73278e+08 1808.3 -4.69634e+13 7.70916e+07 -1870.07 3.72944e+13 3.94993e+07 14435.9 PRESSAVG: 5350 3.34269e+13 -2.73279e+08 2051.1 -4.69634e+13 7.70916e+07 -1380.61 3.72944e+13 3.94995e+07 14241.8 GPRESSAVG: 5350 3.34269e+13 -2.73279e+08 2057.97 -4.69634e+13 7.70917e+07 -1380.82 3.72944e+13 3.94995e+07 14234.1 ENERGY: 5350 7183.8288 13185.9034 5836.1989 95.2797 -31381.1140 99999999.9999 0.0000 0.0000 8457.1987 99999999.9999 301.9623 99999999.9999 99999999.9999 304.5392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5400 3.34269e+13 -2.73278e+08 1878.19 -4.69634e+13 7.70913e+07 -1347.6 3.72944e+13 3.95008e+07 14350.2 GPRESSURE: 5400 3.34269e+13 -2.73278e+08 1847.41 -4.69634e+13 7.70913e+07 -1334.5 3.72944e+13 3.95009e+07 14291.2 PRESSAVG: 5400 3.34269e+13 -2.73278e+08 1634.97 -4.69634e+13 7.70916e+07 -1355.79 3.72944e+13 3.94993e+07 14150.6 GPRESSAVG: 5400 3.34269e+13 -2.73278e+08 1632.54 -4.69634e+13 7.70916e+07 -1354.39 3.72944e+13 3.94994e+07 14148.3 ENERGY: 5400 7179.3356 13073.8684 5853.2548 97.2316 -31427.3567 99999999.9999 0.0000 0.0000 8463.4263 99999999.9999 302.1846 99999999.9999 99999999.9999 303.0265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5450 3.34269e+13 -2.73278e+08 1976.46 -4.69634e+13 7.70909e+07 -1377.06 3.72944e+13 3.9499e+07 14056.3 GPRESSURE: 5450 3.34269e+13 -2.73278e+08 2001.06 -4.69634e+13 7.70909e+07 -1392.86 3.72944e+13 3.94991e+07 14030.9 PRESSAVG: 5450 3.34269e+13 -2.73278e+08 1986.93 -4.69634e+13 7.70911e+07 -1342.46 3.72944e+13 3.94995e+07 14594.1 GPRESSAVG: 5450 3.34269e+13 -2.73278e+08 1989.07 -4.69634e+13 7.70911e+07 -1344.45 3.72944e+13 3.94995e+07 14587.9 ENERGY: 5450 7181.3698 13095.1416 5826.7724 90.8764 -31425.7331 99999999.9999 0.0000 0.0000 8505.0542 99999999.9999 303.6709 99999999.9999 99999999.9999 303.0305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5500 3.34269e+13 -2.73279e+08 2259.68 -4.69634e+13 7.70914e+07 -1267.94 3.72944e+13 3.94981e+07 14085.7 GPRESSURE: 5500 3.34269e+13 -2.73279e+08 2313.32 -4.69634e+13 7.70914e+07 -1217.91 3.72944e+13 3.94981e+07 14013.4 PRESSAVG: 5500 3.34269e+13 -2.73279e+08 2228.55 -4.69634e+13 7.70915e+07 -1559.59 3.72944e+13 3.94994e+07 14013.6 GPRESSAVG: 5500 3.34269e+13 -2.73279e+08 2225.87 -4.69634e+13 7.70915e+07 -1558.03 3.72944e+13 3.94994e+07 14011.7 TIMING: 5500 CPU: 225.001, 0.0336497/step Wall: 225.001, 0.0336497/step, 2.29472 hours remaining, 70138 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 7208.9526 12964.7336 5869.0000 109.5712 -31394.0434 99999999.9999 0.0000 0.0000 8502.5178 99999999.9999 303.5804 99999999.9999 99999999.9999 302.6824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5550 3.34269e+13 -2.73279e+08 2084.46 -4.69634e+13 7.70922e+07 -1329.09 3.72944e+13 3.94992e+07 14188.8 GPRESSURE: 5550 3.34269e+13 -2.73279e+08 2138.18 -4.69634e+13 7.70921e+07 -1331.2 3.72944e+13 3.94992e+07 14201 PRESSAVG: 5550 3.34269e+13 -2.73279e+08 1708.66 -4.69634e+13 7.70917e+07 -1201.74 3.72944e+13 3.94993e+07 14253.5 GPRESSAVG: 5550 3.34269e+13 -2.73279e+08 1711.34 -4.69634e+13 7.70916e+07 -1200.03 3.72944e+13 3.94993e+07 14247 ENERGY: 5550 7196.9024 13004.3428 5818.1367 94.7225 -31396.9990 99999999.9999 0.0000 0.0000 8446.0222 99999999.9999 301.5632 99999999.9999 99999999.9999 303.4698 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5600 3.34269e+13 -2.7328e+08 1504.49 -4.69634e+13 7.70919e+07 -1365.07 3.72944e+13 3.94984e+07 13733.5 GPRESSURE: 5600 3.34269e+13 -2.7328e+08 1451.7 -4.69634e+13 7.70919e+07 -1418.4 3.72944e+13 3.94984e+07 13767.6 PRESSAVG: 5600 3.34269e+13 -2.73279e+08 1866.06 -4.69634e+13 7.70915e+07 -1085.87 3.72944e+13 3.94992e+07 14408.2 GPRESSAVG: 5600 3.34269e+13 -2.73279e+08 1864.69 -4.69634e+13 7.70915e+07 -1089.33 3.72944e+13 3.94992e+07 14407.6 ENERGY: 5600 7268.4746 13046.8090 5846.2783 105.5037 -31432.0974 99999999.9999 0.0000 0.0000 8351.3995 99999999.9999 298.1847 99999999.9999 99999999.9999 299.2273 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5650 3.34269e+13 -2.73279e+08 1570.06 -4.69634e+13 7.70912e+07 -960.419 3.72944e+13 3.94989e+07 14414.9 GPRESSURE: 5650 3.34269e+13 -2.73278e+08 1562.67 -4.69634e+13 7.70912e+07 -895.045 3.72944e+13 3.9499e+07 14462.5 PRESSAVG: 5650 3.34269e+13 -2.73279e+08 1981.66 -4.69634e+13 7.70916e+07 -1308.18 3.72944e+13 3.94988e+07 14425.5 GPRESSAVG: 5650 3.34269e+13 -2.73279e+08 1980.92 -4.69634e+13 7.70916e+07 -1303.57 3.72944e+13 3.94988e+07 14419.8 ENERGY: 5650 7202.5345 13006.2266 5849.1686 92.6280 -31405.2505 99999999.9999 0.0000 0.0000 8448.4325 99999999.9999 301.6493 99999999.9999 99999999.9999 301.4172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5700 3.34269e+13 -2.73279e+08 2183.18 -4.69634e+13 7.70913e+07 -1283.24 3.72944e+13 3.94986e+07 13826.6 GPRESSURE: 5700 3.34269e+13 -2.73279e+08 2190.98 -4.69634e+13 7.70913e+07 -1264.24 3.72944e+13 3.94987e+07 13835.8 PRESSAVG: 5700 3.34269e+13 -2.73279e+08 2039.39 -4.69634e+13 7.70915e+07 -1037.1 3.72944e+13 3.94994e+07 13916.4 GPRESSAVG: 5700 3.34269e+13 -2.73279e+08 2039.69 -4.69634e+13 7.70915e+07 -1040.16 3.72944e+13 3.94994e+07 13911.4 ENERGY: 5700 7218.3338 13050.5399 5816.8981 96.9619 -31382.9328 99999999.9999 0.0000 0.0000 8359.5886 99999999.9999 298.4771 99999999.9999 99999999.9999 299.8227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5750 3.34269e+13 -2.73279e+08 2259.41 -4.69634e+13 7.70914e+07 -1370.11 3.72944e+13 3.94998e+07 15648 GPRESSURE: 5750 3.34269e+13 -2.73279e+08 2261.96 -4.69634e+13 7.70915e+07 -1363.44 3.72944e+13 3.94998e+07 15690.4 PRESSAVG: 5750 3.34269e+13 -2.73278e+08 1495.07 -4.69634e+13 7.70914e+07 -1350.07 3.72944e+13 3.94994e+07 14571.7 GPRESSAVG: 5750 3.34269e+13 -2.73278e+08 1498.15 -4.69634e+13 7.70914e+07 -1349.42 3.72944e+13 3.94994e+07 14572.5 ENERGY: 5750 7226.3638 12996.6231 5830.3344 108.9363 -31391.8846 99999999.9999 0.0000 0.0000 8440.2601 99999999.9999 301.3575 99999999.9999 99999999.9999 300.5366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5800 3.34269e+13 -2.73279e+08 2161.72 -4.69634e+13 7.70915e+07 -756.766 3.72944e+13 3.95004e+07 14137.8 GPRESSURE: 5800 3.34269e+13 -2.73279e+08 2133.65 -4.69634e+13 7.70915e+07 -749.309 3.72944e+13 3.95005e+07 14094.1 PRESSAVG: 5800 3.34269e+13 -2.73279e+08 1959.82 -4.69634e+13 7.70917e+07 -939.431 3.72944e+13 3.94992e+07 13988 GPRESSAVG: 5800 3.34269e+13 -2.73279e+08 1958.8 -4.69634e+13 7.70917e+07 -938.23 3.72944e+13 3.94992e+07 13983.4 ENERGY: 5800 7227.9088 13106.9140 5837.4847 94.8516 -31389.1770 99999999.9999 0.0000 0.0000 8523.1264 99999999.9999 304.3162 99999999.9999 99999999.9999 302.2763 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5850 3.34269e+13 -2.73279e+08 1498.21 -4.69634e+13 7.70909e+07 -1064.16 3.72944e+13 3.94986e+07 13810.2 GPRESSURE: 5850 3.34269e+13 -2.73279e+08 1534.26 -4.69634e+13 7.70909e+07 -1100.69 3.72944e+13 3.94985e+07 13805.9 PRESSAVG: 5850 3.34269e+13 -2.73279e+08 2108.59 -4.69634e+13 7.70915e+07 -1508.08 3.72944e+13 3.94996e+07 14870.7 GPRESSAVG: 5850 3.34269e+13 -2.73279e+08 2107 -4.69634e+13 7.70915e+07 -1509.14 3.72944e+13 3.94996e+07 14867 ENERGY: 5850 7251.9967 13089.6055 5857.6374 101.8854 -31394.7434 99999999.9999 0.0000 0.0000 8515.0580 99999999.9999 304.0281 99999999.9999 99999999.9999 303.8570 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5900 3.34269e+13 -2.73279e+08 1650.08 -4.69634e+13 7.70909e+07 -974.81 3.72944e+13 3.95002e+07 14436.2 GPRESSURE: 5900 3.34269e+13 -2.73279e+08 1709.42 -4.69634e+13 7.70909e+07 -966.815 3.72944e+13 3.95003e+07 14422.9 PRESSAVG: 5900 3.34269e+13 -2.73279e+08 1821.46 -4.69634e+13 7.70914e+07 -1484.27 3.72944e+13 3.94993e+07 14076.5 GPRESSAVG: 5900 3.34269e+13 -2.73279e+08 1822.85 -4.69634e+13 7.70914e+07 -1486.14 3.72944e+13 3.94993e+07 14074.8 ENERGY: 5900 7194.8496 13145.8911 5816.5730 94.7684 -31376.1370 99999999.9999 0.0000 0.0000 8535.1384 99999999.9999 304.7451 99999999.9999 99999999.9999 304.8217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 5950 3.34269e+13 -2.73278e+08 1361.54 -4.69634e+13 7.70912e+07 -766.453 3.72944e+13 3.94979e+07 14685.5 GPRESSURE: 5950 3.34269e+13 -2.73278e+08 1386.57 -4.69634e+13 7.70913e+07 -753.366 3.72944e+13 3.94979e+07 14685.2 PRESSAVG: 5950 3.34269e+13 -2.73278e+08 1918.89 -4.69634e+13 7.70916e+07 -1133.13 3.72944e+13 3.94988e+07 13904 GPRESSAVG: 5950 3.34269e+13 -2.73278e+08 1919.29 -4.69634e+13 7.70916e+07 -1132.39 3.72944e+13 3.94988e+07 13902.5 ENERGY: 5950 7200.1517 13089.0262 5834.7268 110.3342 -31366.7579 99999999.9999 0.0000 0.0000 8484.2736 99999999.9999 302.9290 99999999.9999 99999999.9999 303.9668 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6000 3.34269e+13 -2.73277e+08 2276.02 -4.69634e+13 7.7091e+07 -1379.31 3.72944e+13 3.94991e+07 14460.6 GPRESSURE: 6000 3.34269e+13 -2.73277e+08 2242.58 -4.69634e+13 7.7091e+07 -1384.01 3.72944e+13 3.94991e+07 14428.8 PRESSAVG: 6000 3.34269e+13 -2.73278e+08 1702.62 -4.69634e+13 7.70913e+07 -1331.33 3.72944e+13 3.94995e+07 14765.8 GPRESSAVG: 6000 3.34269e+13 -2.73278e+08 1706.83 -4.69634e+13 7.70913e+07 -1329.72 3.72944e+13 3.94995e+07 14760 TIMING: 6000 CPU: 241.866, 0.03373/step Wall: 241.866, 0.03373/step, 2.29552 hours remaining, 70343 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 7210.1923 13160.6374 5866.9744 93.4250 -31341.8736 99999999.9999 0.0000 0.0000 8431.3069 99999999.9999 301.0378 99999999.9999 99999999.9999 302.4180 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6050 3.34269e+13 -2.73279e+08 2342.67 -4.69634e+13 7.70919e+07 -1183.29 3.72944e+13 3.9499e+07 15986.7 GPRESSURE: 6050 3.34269e+13 -2.73279e+08 2340.17 -4.69634e+13 7.70919e+07 -1221.64 3.72944e+13 3.9499e+07 16020.6 PRESSAVG: 6050 3.34269e+13 -2.73279e+08 1947.58 -4.69634e+13 7.70916e+07 -1120.55 3.72944e+13 3.94993e+07 14419.8 GPRESSAVG: 6050 3.34269e+13 -2.73279e+08 1944.29 -4.69634e+13 7.70916e+07 -1124.55 3.72944e+13 3.94993e+07 14418.3 ENERGY: 6050 7204.2614 13105.8490 5868.3312 96.8914 -31405.0087 99999999.9999 0.0000 0.0000 8398.1233 99999999.9999 299.8530 99999999.9999 99999999.9999 301.6343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6100 3.34269e+13 -2.73278e+08 1977.7 -4.69634e+13 7.70915e+07 -1217.12 3.72944e+13 3.94992e+07 12378 GPRESSURE: 6100 3.34269e+13 -2.73278e+08 1956.99 -4.69634e+13 7.70915e+07 -1210.84 3.72944e+13 3.94992e+07 12311.6 PRESSAVG: 6100 3.34269e+13 -2.73279e+08 2009.01 -4.69634e+13 7.70914e+07 -1206.56 3.72944e+13 3.94992e+07 13990.8 GPRESSAVG: 6100 3.34269e+13 -2.73279e+08 2006.09 -4.69634e+13 7.70914e+07 -1203.13 3.72944e+13 3.94992e+07 13984.8 ENERGY: 6100 7210.3389 12933.6213 5865.5685 95.5807 -31369.5213 99999999.9999 0.0000 0.0000 8466.6841 99999999.9999 302.3009 99999999.9999 99999999.9999 302.4154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6150 3.34269e+13 -2.73278e+08 2257.77 -4.69634e+13 7.70921e+07 -1211.64 3.72944e+13 3.94997e+07 12632.5 GPRESSURE: 6150 3.34269e+13 -2.73278e+08 2204.5 -4.69634e+13 7.70921e+07 -1274.11 3.72944e+13 3.94997e+07 12659 PRESSAVG: 6150 3.34269e+13 -2.73279e+08 1998.11 -4.69634e+13 7.70916e+07 -841.781 3.72944e+13 3.94989e+07 14257.9 GPRESSAVG: 6150 3.34269e+13 -2.73279e+08 2000.61 -4.69634e+13 7.70916e+07 -842.933 3.72944e+13 3.94989e+07 14256.3 ENERGY: 6150 7129.5558 13007.1200 5858.0355 98.7794 -31360.9223 99999999.9999 0.0000 0.0000 8466.7489 99999999.9999 302.3032 99999999.9999 99999999.9999 301.4661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6200 3.34269e+13 -2.73278e+08 1294.6 -4.69634e+13 7.70913e+07 -1568.71 3.72944e+13 3.94989e+07 15158 GPRESSURE: 6200 3.34269e+13 -2.73278e+08 1316.71 -4.69634e+13 7.70912e+07 -1599.4 3.72944e+13 3.94989e+07 15162.7 PRESSAVG: 6200 3.34269e+13 -2.73279e+08 1970.06 -4.69634e+13 7.70917e+07 -1439.78 3.72944e+13 3.94991e+07 14280.8 GPRESSAVG: 6200 3.34269e+13 -2.73279e+08 1971.41 -4.69634e+13 7.70917e+07 -1438.97 3.72944e+13 3.94991e+07 14276.3 ENERGY: 6200 7188.7469 13115.0410 5846.8539 93.7367 -31382.6017 99999999.9999 0.0000 0.0000 8418.5925 99999999.9999 300.5838 99999999.9999 99999999.9999 301.8935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6250 3.34269e+13 -2.73279e+08 2004.66 -4.69634e+13 7.70915e+07 -1607.67 3.72944e+13 3.95002e+07 14369.3 GPRESSURE: 6250 3.34269e+13 -2.73279e+08 1963.31 -4.69634e+13 7.70915e+07 -1595.99 3.72944e+13 3.95003e+07 14417.5 PRESSAVG: 6250 3.34269e+13 -2.73278e+08 1763.71 -4.69634e+13 7.70916e+07 -1397.38 3.72944e+13 3.94992e+07 14656.9 GPRESSAVG: 6250 3.34269e+13 -2.73278e+08 1761.47 -4.69634e+13 7.70916e+07 -1396.92 3.72944e+13 3.94992e+07 14653.2 ENERGY: 6250 7180.7503 13064.3305 5859.8717 94.5852 -31413.8772 99999999.9999 0.0000 0.0000 8386.8782 99999999.9999 299.4515 99999999.9999 99999999.9999 300.5602 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6300 3.34269e+13 -2.73279e+08 2578.4 -4.69634e+13 7.70915e+07 -1032.22 3.72944e+13 3.94975e+07 14876.5 GPRESSURE: 6300 3.34269e+13 -2.73279e+08 2537.96 -4.69634e+13 7.70915e+07 -1091.32 3.72944e+13 3.94974e+07 14846.3 PRESSAVG: 6300 3.34269e+13 -2.73279e+08 1898.76 -4.69634e+13 7.70916e+07 -1281.85 3.72944e+13 3.94991e+07 14097.1 GPRESSAVG: 6300 3.34269e+13 -2.73279e+08 1900.08 -4.69634e+13 7.70916e+07 -1279.66 3.72944e+13 3.94991e+07 14095.6 ENERGY: 6300 7217.8019 13084.5087 5817.1766 90.5863 -31406.5498 99999999.9999 0.0000 0.0000 8434.4113 99999999.9999 301.1486 99999999.9999 99999999.9999 301.2245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6350 3.34269e+13 -2.73279e+08 2385.6 -4.69634e+13 7.70916e+07 -1841.29 3.72944e+13 3.94995e+07 14328 GPRESSURE: 6350 3.34269e+13 -2.73279e+08 2379.94 -4.69634e+13 7.70916e+07 -1831.74 3.72944e+13 3.94995e+07 14347.5 PRESSAVG: 6350 3.34269e+13 -2.73279e+08 1941 -4.69634e+13 7.70916e+07 -1178.4 3.72944e+13 3.9499e+07 14355.6 GPRESSAVG: 6350 3.34269e+13 -2.73279e+08 1938.38 -4.69634e+13 7.70916e+07 -1173.79 3.72944e+13 3.94989e+07 14351 ENERGY: 6350 7154.8053 13038.6499 5802.9141 99.4816 -31395.4965 99999999.9999 0.0000 0.0000 8438.6425 99999999.9999 301.2997 99999999.9999 99999999.9999 300.8624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6400 3.34269e+13 -2.73279e+08 2172.23 -4.69634e+13 7.70913e+07 -1309.23 3.72944e+13 3.94975e+07 15495.7 GPRESSURE: 6400 3.34269e+13 -2.73279e+08 2118.46 -4.69634e+13 7.70913e+07 -1277.31 3.72944e+13 3.94976e+07 15517.5 PRESSAVG: 6400 3.34269e+13 -2.73279e+08 1902.36 -4.69634e+13 7.70915e+07 -1319.55 3.72944e+13 3.94997e+07 14477.3 GPRESSAVG: 6400 3.34269e+13 -2.73279e+08 1902.62 -4.69634e+13 7.70915e+07 -1322.87 3.72944e+13 3.94997e+07 14473.8 ENERGY: 6400 7184.6882 13091.3576 5839.7250 102.9508 -31407.1954 99999999.9999 0.0000 0.0000 8322.0482 99999999.9999 297.1367 99999999.9999 99999999.9999 300.4518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6450 3.34269e+13 -2.73279e+08 1681.82 -4.69634e+13 7.70913e+07 -2564.92 3.72944e+13 3.95005e+07 15386.7 GPRESSURE: 6450 3.34269e+13 -2.73279e+08 1709.49 -4.69634e+13 7.70914e+07 -2569.22 3.72944e+13 3.95005e+07 15362.8 PRESSAVG: 6450 3.34269e+13 -2.73279e+08 1949.57 -4.69634e+13 7.70912e+07 -1334.66 3.72944e+13 3.94999e+07 14295.3 GPRESSAVG: 6450 3.34269e+13 -2.73279e+08 1952.1 -4.69634e+13 7.70912e+07 -1337.62 3.72944e+13 3.94999e+07 14292.9 ENERGY: 6450 7240.9768 13012.1481 5831.7589 94.1252 -31394.8131 99999999.9999 0.0000 0.0000 8370.9338 99999999.9999 298.8822 99999999.9999 99999999.9999 300.5443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6500 3.34269e+13 -2.73279e+08 1579.43 -4.69634e+13 7.70917e+07 -1043.2 3.72944e+13 3.94989e+07 13722.8 GPRESSURE: 6500 3.34269e+13 -2.73279e+08 1573.88 -4.69634e+13 7.70917e+07 -1107.16 3.72944e+13 3.9499e+07 13720.3 PRESSAVG: 6500 3.34269e+13 -2.73279e+08 1955.61 -4.69634e+13 7.70917e+07 -1381.73 3.72944e+13 3.94993e+07 14021.5 GPRESSAVG: 6500 3.34269e+13 -2.73279e+08 1954.18 -4.69634e+13 7.70917e+07 -1377.38 3.72944e+13 3.94993e+07 14014.9 TIMING: 6500 CPU: 258.779, 0.0338271/step Wall: 258.779, 0.0338271/step, 2.29743 hours remaining, 70157 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500 7222.5280 13012.3064 5827.1636 92.8435 -31375.4215 99999999.9999 0.0000 0.0000 8347.7504 99999999.9999 298.0544 99999999.9999 99999999.9999 300.5166 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6550 3.34269e+13 -2.73279e+08 2165.2 -4.69634e+13 7.70916e+07 -2260.69 3.72944e+13 3.94999e+07 13909.8 GPRESSURE: 6550 3.34269e+13 -2.73279e+08 2175.89 -4.69634e+13 7.70915e+07 -2270.66 3.72944e+13 3.94999e+07 13988.8 PRESSAVG: 6550 3.34269e+13 -2.73279e+08 1686.59 -4.69634e+13 7.70916e+07 -1284.46 3.72944e+13 3.94992e+07 14150 GPRESSAVG: 6550 3.34269e+13 -2.73279e+08 1687.42 -4.69634e+13 7.70916e+07 -1287.12 3.72944e+13 3.94992e+07 14147.7 ENERGY: 6550 7212.0181 13003.2310 5814.2809 102.2135 -31415.1450 99999999.9999 0.0000 0.0000 8394.8111 99999999.9999 299.7347 99999999.9999 99999999.9999 299.6587 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6600 3.34269e+13 -2.73279e+08 1229.29 -4.69634e+13 7.70914e+07 -801.335 3.72944e+13 3.9499e+07 14245.3 GPRESSURE: 6600 3.34269e+13 -2.73279e+08 1319.49 -4.69634e+13 7.70915e+07 -783.485 3.72944e+13 3.94991e+07 14237.7 PRESSAVG: 6600 3.34269e+13 -2.73279e+08 1792.52 -4.69634e+13 7.70915e+07 -1294.87 3.72944e+13 3.94992e+07 14252.9 GPRESSAVG: 6600 3.34269e+13 -2.73279e+08 1795.01 -4.69634e+13 7.70915e+07 -1290.08 3.72944e+13 3.94992e+07 14250.8 ENERGY: 6600 7183.2212 13013.0698 5840.2114 91.5299 -31371.3787 99999999.9999 0.0000 0.0000 8341.2825 99999999.9999 297.8235 99999999.9999 99999999.9999 299.0619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6650 3.34269e+13 -2.73278e+08 1954.94 -4.69634e+13 7.70914e+07 -80.0503 3.72944e+13 3.94978e+07 15495.4 GPRESSURE: 6650 3.34269e+13 -2.73278e+08 1952.47 -4.69634e+13 7.70914e+07 -110.981 3.72944e+13 3.94977e+07 15394.3 PRESSAVG: 6650 3.34269e+13 -2.73278e+08 1807.9 -4.69634e+13 7.70914e+07 -1131.19 3.72944e+13 3.94992e+07 14455.3 GPRESSAVG: 6650 3.34269e+13 -2.73278e+08 1805.75 -4.69634e+13 7.70914e+07 -1133.57 3.72944e+13 3.94992e+07 14450.5 ENERGY: 6650 7159.5693 13006.4403 5817.7975 97.8352 -31395.9456 99999999.9999 0.0000 0.0000 8436.0610 99999999.9999 301.2075 99999999.9999 99999999.9999 299.4194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6700 3.34269e+13 -2.73278e+08 2148.9 -4.69634e+13 7.70912e+07 -833.732 3.72944e+13 3.95005e+07 14382.2 GPRESSURE: 6700 3.34269e+13 -2.73278e+08 2152.78 -4.69634e+13 7.70913e+07 -826.717 3.72944e+13 3.95006e+07 14374 PRESSAVG: 6700 3.34269e+13 -2.73278e+08 2056.07 -4.69634e+13 7.70915e+07 -1089.96 3.72944e+13 3.95e+07 14357.9 GPRESSAVG: 6700 3.34269e+13 -2.73278e+08 2055.24 -4.69634e+13 7.70915e+07 -1094.96 3.72944e+13 3.95e+07 14354.8 ENERGY: 6700 7255.4752 13018.6244 5823.8273 112.4929 -31391.3551 99999999.9999 0.0000 0.0000 8370.0996 99999999.9999 298.8524 99999999.9999 99999999.9999 298.4772 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6750 3.34269e+13 -2.7328e+08 2169.41 -4.69634e+13 7.70916e+07 -1738.72 3.72944e+13 3.95e+07 14665.2 GPRESSURE: 6750 3.34269e+13 -2.73279e+08 2193.35 -4.69634e+13 7.70916e+07 -1726.87 3.72944e+13 3.95e+07 14736.6 PRESSAVG: 6750 3.34269e+13 -2.73279e+08 1935 -4.69634e+13 7.70915e+07 -1200.15 3.72944e+13 3.94995e+07 14371.9 GPRESSAVG: 6750 3.34269e+13 -2.73279e+08 1932.28 -4.69634e+13 7.70915e+07 -1196.82 3.72944e+13 3.94995e+07 14368.3 ENERGY: 6750 7181.5777 13018.4789 5856.1466 101.1675 -31415.1604 99999999.9999 0.0000 0.0000 8430.4271 99999999.9999 301.0064 99999999.9999 99999999.9999 300.1528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6800 3.34269e+13 -2.73279e+08 985.211 -4.69634e+13 7.70917e+07 -1658.87 3.72944e+13 3.94992e+07 12997.6 GPRESSURE: 6800 3.34269e+13 -2.73279e+08 972.153 -4.69634e+13 7.70917e+07 -1640.98 3.72944e+13 3.94991e+07 13010.5 PRESSAVG: 6800 3.34269e+13 -2.73279e+08 1707.19 -4.69634e+13 7.70916e+07 -1406.4 3.72944e+13 3.94992e+07 14366 GPRESSAVG: 6800 3.34269e+13 -2.73279e+08 1712.03 -4.69634e+13 7.70916e+07 -1405.3 3.72944e+13 3.94992e+07 14361.1 ENERGY: 6800 7186.9745 13014.2511 5883.8947 109.4259 -31384.0333 99999999.9999 0.0000 0.0000 8385.7030 99999999.9999 299.4095 99999999.9999 99999999.9999 300.2932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6850 3.34269e+13 -2.73278e+08 3069.84 -4.69634e+13 7.70913e+07 -448.256 3.72944e+13 3.95e+07 14900.9 GPRESSURE: 6850 3.34269e+13 -2.73278e+08 3013.85 -4.69634e+13 7.70914e+07 -473.043 3.72944e+13 3.94998e+07 14859.4 PRESSAVG: 6850 3.34269e+13 -2.73278e+08 2062.6 -4.69634e+13 7.70918e+07 -1216.38 3.72944e+13 3.94995e+07 14307.3 GPRESSAVG: 6850 3.34269e+13 -2.73278e+08 2059.37 -4.69634e+13 7.70918e+07 -1217.59 3.72944e+13 3.94995e+07 14306.1 ENERGY: 6850 7186.0515 13118.1758 5809.0601 97.4918 -31385.2929 99999999.9999 0.0000 0.0000 8441.8021 99999999.9999 301.4125 99999999.9999 99999999.9999 300.6664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6900 3.34269e+13 -2.73278e+08 1754.97 -4.69634e+13 7.70914e+07 -937.738 3.72944e+13 3.95001e+07 14021.9 GPRESSURE: 6900 3.34269e+13 -2.73278e+08 1737.54 -4.69634e+13 7.70914e+07 -957.783 3.72944e+13 3.95001e+07 14012.7 PRESSAVG: 6900 3.34269e+13 -2.73279e+08 2275.09 -4.69634e+13 7.70914e+07 -1292.18 3.72944e+13 3.94993e+07 14112 GPRESSAVG: 6900 3.34269e+13 -2.73279e+08 2273.56 -4.69634e+13 7.70914e+07 -1291.24 3.72944e+13 3.94993e+07 14105.7 ENERGY: 6900 7166.4986 13015.9646 5804.8481 97.8139 -31373.8291 99999999.9999 0.0000 0.0000 8445.4995 99999999.9999 301.5445 99999999.9999 99999999.9999 301.2349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 6950 3.34269e+13 -2.73279e+08 1996.98 -4.69634e+13 7.70918e+07 -1218.75 3.72944e+13 3.94994e+07 14422.6 GPRESSURE: 6950 3.34269e+13 -2.73279e+08 1980.87 -4.69634e+13 7.70918e+07 -1243.51 3.72944e+13 3.94994e+07 14386.4 PRESSAVG: 6950 3.34269e+13 -2.73279e+08 1797.57 -4.69634e+13 7.70917e+07 -1273.18 3.72944e+13 3.94992e+07 14368.3 GPRESSAVG: 6950 3.34269e+13 -2.73279e+08 1799.44 -4.69634e+13 7.70917e+07 -1273.07 3.72944e+13 3.94992e+07 14368 ENERGY: 6950 7184.1941 13087.2309 5825.2714 93.7362 -31382.6566 99999999.9999 0.0000 0.0000 8294.4181 99999999.9999 296.1502 99999999.9999 99999999.9999 300.2071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7000 3.34269e+13 -2.73278e+08 1318.3 -4.69634e+13 7.70918e+07 -1376.74 3.72944e+13 3.94978e+07 14968.9 GPRESSURE: 7000 3.34269e+13 -2.73278e+08 1284.85 -4.69634e+13 7.70918e+07 -1402.53 3.72944e+13 3.94978e+07 14968.8 PRESSAVG: 7000 3.34269e+13 -2.73279e+08 1650.55 -4.69634e+13 7.70911e+07 -1166.59 3.72944e+13 3.94991e+07 14490.6 GPRESSAVG: 7000 3.34269e+13 -2.73279e+08 1649.47 -4.69634e+13 7.70911e+07 -1164.46 3.72944e+13 3.94991e+07 14489 TIMING: 7000 CPU: 275.647, 0.0337355/step Wall: 275.647, 0.0337355/step, 2.28652 hours remaining, 70375 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 7194.3519 13085.6531 5824.0755 90.5973 -31401.2913 99999999.9999 0.0000 0.0000 8416.7818 99999999.9999 300.5192 99999999.9999 99999999.9999 300.5464 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7050 3.34269e+13 -2.7328e+08 2607.44 -4.69634e+13 7.70904e+07 -1309.36 3.72944e+13 3.95002e+07 13372.9 GPRESSURE: 7050 3.34269e+13 -2.7328e+08 2624.24 -4.69634e+13 7.70904e+07 -1275.81 3.72944e+13 3.95002e+07 13387.8 PRESSAVG: 7050 3.34269e+13 -2.73279e+08 2297.33 -4.69634e+13 7.70912e+07 -1277.53 3.72944e+13 3.94996e+07 13961.6 GPRESSAVG: 7050 3.34269e+13 -2.73279e+08 2298.88 -4.69634e+13 7.70912e+07 -1278.25 3.72944e+13 3.94996e+07 13953.9 ENERGY: 7050 7251.1673 13039.3476 5790.6955 104.2092 -31419.8784 99999999.9999 0.0000 0.0000 8389.0731 99999999.9999 299.5298 99999999.9999 99999999.9999 300.9241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7100 3.34269e+13 -2.73278e+08 1123.8 -4.69634e+13 7.70913e+07 -713.662 3.72944e+13 3.94985e+07 13914 GPRESSURE: 7100 3.34269e+13 -2.73278e+08 1154.17 -4.69634e+13 7.70912e+07 -653.875 3.72944e+13 3.94985e+07 13970 PRESSAVG: 7100 3.34269e+13 -2.73279e+08 2132.48 -4.69634e+13 7.70916e+07 -1423.89 3.72944e+13 3.94984e+07 13995.9 GPRESSAVG: 7100 3.34269e+13 -2.73279e+08 2131.28 -4.69634e+13 7.70916e+07 -1427.24 3.72944e+13 3.94984e+07 13992.9 ENERGY: 7100 7180.5138 13090.8091 5794.7832 105.7143 -31393.2403 99999999.9999 0.0000 0.0000 8436.9339 99999999.9999 301.2387 99999999.9999 99999999.9999 300.2593 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7150 3.34269e+13 -2.73279e+08 2249.24 -4.69634e+13 7.70916e+07 -1365.05 3.72944e+13 3.94989e+07 15334.4 GPRESSURE: 7150 3.34269e+13 -2.73279e+08 2291.55 -4.69634e+13 7.70916e+07 -1344.45 3.72944e+13 3.94988e+07 15383.1 PRESSAVG: 7150 3.34269e+13 -2.73278e+08 1817.84 -4.69634e+13 7.70916e+07 -1351.86 3.72944e+13 3.94996e+07 14332 GPRESSAVG: 7150 3.34269e+13 -2.73278e+08 1819.28 -4.69634e+13 7.70916e+07 -1348.05 3.72944e+13 3.94996e+07 14331.8 ENERGY: 7150 7223.2462 13107.4943 5814.1715 95.8911 -31412.2277 99999999.9999 0.0000 0.0000 8344.4294 99999999.9999 297.9358 99999999.9999 99999999.9999 299.5535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7200 3.34269e+13 -2.73278e+08 2522.02 -4.69634e+13 7.70921e+07 -1191.64 3.72944e+13 3.94984e+07 14464.4 GPRESSURE: 7200 3.34269e+13 -2.73279e+08 2510.76 -4.69634e+13 7.70921e+07 -1159.43 3.72944e+13 3.94984e+07 14489.1 PRESSAVG: 7200 3.34269e+13 -2.73279e+08 2004.69 -4.69634e+13 7.70917e+07 -1195.95 3.72944e+13 3.94994e+07 14384.9 GPRESSAVG: 7200 3.34269e+13 -2.73279e+08 2002.95 -4.69634e+13 7.70917e+07 -1196.08 3.72944e+13 3.94994e+07 14381.5 ENERGY: 7200 7178.5408 13074.0198 5804.8141 92.5330 -31400.4930 99999999.9999 0.0000 0.0000 8413.9324 99999999.9999 300.4174 99999999.9999 99999999.9999 301.0538 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7250 3.34269e+13 -2.7328e+08 1451.78 -4.69634e+13 7.70915e+07 -2537.93 3.72944e+13 3.94994e+07 14467.9 GPRESSURE: 7250 3.34269e+13 -2.7328e+08 1441.53 -4.69634e+13 7.70916e+07 -2519.5 3.72944e+13 3.94995e+07 14485.8 PRESSAVG: 7250 3.34269e+13 -2.73279e+08 1910.8 -4.69634e+13 7.70917e+07 -1362.21 3.72944e+13 3.94994e+07 14380.1 GPRESSAVG: 7250 3.34269e+13 -2.73279e+08 1912.26 -4.69634e+13 7.70917e+07 -1361.53 3.72944e+13 3.94994e+07 14376.3 ENERGY: 7250 7213.1311 13107.8979 5831.1948 86.7845 -31390.2853 99999999.9999 0.0000 0.0000 8369.4467 99999999.9999 298.8291 99999999.9999 99999999.9999 300.3281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7300 3.34269e+13 -2.7328e+08 1847.35 -4.69634e+13 7.70922e+07 -1064.58 3.72944e+13 3.94987e+07 14823.5 GPRESSURE: 7300 3.34269e+13 -2.7328e+08 1880.58 -4.69634e+13 7.70922e+07 -1072.81 3.72944e+13 3.94988e+07 14824.3 PRESSAVG: 7300 3.34269e+13 -2.73279e+08 1796.96 -4.69634e+13 7.70915e+07 -1373.56 3.72944e+13 3.94992e+07 14032.1 GPRESSAVG: 7300 3.34269e+13 -2.73279e+08 1793.81 -4.69634e+13 7.70915e+07 -1374.27 3.72944e+13 3.94992e+07 14025.9 ENERGY: 7300 7244.3671 13071.9709 5823.6641 92.9492 -31405.0508 99999999.9999 0.0000 0.0000 8348.0762 99999999.9999 298.0661 99999999.9999 99999999.9999 300.0112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7350 3.34269e+13 -2.73279e+08 1837.19 -4.69634e+13 7.70922e+07 -1211.35 3.72944e+13 3.94997e+07 13887.4 GPRESSURE: 7350 3.34269e+13 -2.73279e+08 1883.67 -4.69634e+13 7.70921e+07 -1197.92 3.72944e+13 3.94997e+07 13907.9 PRESSAVG: 7350 3.34269e+13 -2.73278e+08 2123.06 -4.69634e+13 7.70915e+07 -1313.24 3.72944e+13 3.94994e+07 14185.6 GPRESSAVG: 7350 3.34269e+13 -2.73278e+08 2126.43 -4.69634e+13 7.70915e+07 -1312.17 3.72944e+13 3.94994e+07 14182.7 ENERGY: 7350 7194.7049 13157.1286 5770.9355 92.5151 -31381.2422 99999999.9999 0.0000 0.0000 8327.6531 99999999.9999 297.3369 99999999.9999 99999999.9999 299.4243 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7400 3.34269e+13 -2.73279e+08 1917.12 -4.69634e+13 7.70914e+07 -1719.01 3.72944e+13 3.95e+07 15278.5 GPRESSURE: 7400 3.34269e+13 -2.73279e+08 1917.64 -4.69634e+13 7.70915e+07 -1742.89 3.72944e+13 3.94999e+07 15237.5 PRESSAVG: 7400 3.34269e+13 -2.73279e+08 2037.96 -4.69634e+13 7.70917e+07 -1454.68 3.72944e+13 3.94994e+07 14791.2 GPRESSAVG: 7400 3.34269e+13 -2.73279e+08 2036.64 -4.69634e+13 7.70917e+07 -1454.21 3.72944e+13 3.94994e+07 14789.9 ENERGY: 7400 7191.8825 13018.3999 5829.0126 89.7095 -31408.1572 99999999.9999 0.0000 0.0000 8471.9898 99999999.9999 302.4904 99999999.9999 99999999.9999 301.2273 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7450 3.34269e+13 -2.73278e+08 1472.06 -4.69634e+13 7.70915e+07 -1238.23 3.72944e+13 3.95004e+07 13747.3 GPRESSURE: 7450 3.34269e+13 -2.73278e+08 1475.52 -4.69634e+13 7.70916e+07 -1203.59 3.72944e+13 3.95004e+07 13738.8 PRESSAVG: 7450 3.34269e+13 -2.73279e+08 1910.62 -4.69634e+13 7.70914e+07 -1302.63 3.72944e+13 3.94993e+07 14264.9 GPRESSAVG: 7450 3.34269e+13 -2.73279e+08 1910.11 -4.69634e+13 7.70914e+07 -1305.26 3.72944e+13 3.94993e+07 14259.8 ENERGY: 7450 7193.7436 13090.8640 5788.3492 98.6276 -31382.6418 99999999.9999 0.0000 0.0000 8386.2760 99999999.9999 299.4300 99999999.9999 99999999.9999 300.2500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7500 3.34269e+13 -2.73279e+08 2158.92 -4.69634e+13 7.70918e+07 -722.247 3.72944e+13 3.94989e+07 13770.1 GPRESSURE: 7500 3.34269e+13 -2.73279e+08 2145.35 -4.69634e+13 7.70917e+07 -749.385 3.72944e+13 3.9499e+07 13773.6 PRESSAVG: 7500 3.34269e+13 -2.73279e+08 1735.08 -4.69634e+13 7.70917e+07 -1109.4 3.72944e+13 3.94989e+07 14002.8 GPRESSAVG: 7500 3.34269e+13 -2.73279e+08 1735.68 -4.69634e+13 7.70917e+07 -1109.04 3.72944e+13 3.94989e+07 14001.4 TIMING: 7500 CPU: 292.935, 0.0345759/step Wall: 292.935, 0.0345759/step, 2.33868 hours remaining, 70219 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500 7190.9341 13177.6260 5789.4508 90.9692 -31389.2462 99999999.9999 0.0000 0.0000 8299.6645 99999999.9999 296.3375 99999999.9999 99999999.9999 299.0068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7550 3.34269e+13 -2.73279e+08 1704.67 -4.69634e+13 7.70917e+07 -1898.24 3.72944e+13 3.94995e+07 13721.1 GPRESSURE: 7550 3.34269e+13 -2.73279e+08 1709.59 -4.69634e+13 7.70918e+07 -1863.58 3.72944e+13 3.94994e+07 13692 PRESSAVG: 7550 3.34269e+13 -2.73279e+08 1956.53 -4.69634e+13 7.70914e+07 -1376.86 3.72944e+13 3.94994e+07 14594 GPRESSAVG: 7550 3.34269e+13 -2.73279e+08 1956.09 -4.69634e+13 7.70914e+07 -1375.88 3.72944e+13 3.94994e+07 14587.1 ENERGY: 7550 7186.1048 12991.4471 5803.3879 87.5708 -31397.9906 99999999.9999 0.0000 0.0000 8398.1627 99999999.9999 299.8544 99999999.9999 99999999.9999 298.3799 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7600 3.34269e+13 -2.73279e+08 2204.51 -4.69634e+13 7.70905e+07 -1131.88 3.72944e+13 3.94997e+07 13411.5 GPRESSURE: 7600 3.34269e+13 -2.73279e+08 2206.15 -4.69634e+13 7.70905e+07 -1158.36 3.72944e+13 3.94997e+07 13421.5 PRESSAVG: 7600 3.34269e+13 -2.73279e+08 1854.48 -4.69634e+13 7.70919e+07 -1440.19 3.72944e+13 3.94997e+07 14185.2 GPRESSAVG: 7600 3.34269e+13 -2.73279e+08 1857.97 -4.69634e+13 7.70919e+07 -1442.24 3.72944e+13 3.94997e+07 14183.6 ENERGY: 7600 7196.1820 12949.1298 5777.3513 98.3874 -31363.2840 99999999.9999 0.0000 0.0000 8459.4671 99999999.9999 302.0432 99999999.9999 99999999.9999 299.3343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7650 3.34269e+13 -2.73278e+08 2071.59 -4.69634e+13 7.70912e+07 -605.529 3.72944e+13 3.94989e+07 14348.9 GPRESSURE: 7650 3.34269e+13 -2.73278e+08 2022.71 -4.69634e+13 7.70913e+07 -621.464 3.72944e+13 3.94989e+07 14334 PRESSAVG: 7650 3.34269e+13 -2.73279e+08 2024.08 -4.69634e+13 7.70913e+07 -1207.84 3.72944e+13 3.9499e+07 14112.4 GPRESSAVG: 7650 3.34269e+13 -2.73279e+08 2022.41 -4.69634e+13 7.70913e+07 -1209.27 3.72944e+13 3.9499e+07 14111.9 ENERGY: 7650 7194.9518 12996.7810 5809.1367 113.2769 -31380.1373 99999999.9999 0.0000 0.0000 8379.7451 99999999.9999 299.1968 99999999.9999 99999999.9999 299.0009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7700 3.34269e+13 -2.73279e+08 1560.1 -4.69634e+13 7.70918e+07 -685.092 3.72944e+13 3.95001e+07 14857 GPRESSURE: 7700 3.34269e+13 -2.73279e+08 1518.06 -4.69634e+13 7.70918e+07 -701.305 3.72944e+13 3.95001e+07 14822.8 PRESSAVG: 7700 3.34269e+13 -2.73279e+08 1784.52 -4.69634e+13 7.70914e+07 -1093.77 3.72944e+13 3.94998e+07 14038.5 GPRESSAVG: 7700 3.34269e+13 -2.73279e+08 1782.94 -4.69634e+13 7.70914e+07 -1088.59 3.72944e+13 3.94998e+07 14033.5 ENERGY: 7700 7225.2765 12969.9352 5800.9889 93.0448 -31350.3411 99999999.9999 0.0000 0.0000 8452.0909 99999999.9999 301.7799 99999999.9999 99999999.9999 298.2494 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7750 3.34269e+13 -2.73278e+08 2644.4 -4.69634e+13 7.70922e+07 -1110.83 3.72944e+13 3.94995e+07 15058.4 GPRESSURE: 7750 3.34269e+13 -2.73278e+08 2609.9 -4.69634e+13 7.70921e+07 -1088.37 3.72944e+13 3.94996e+07 15100.3 PRESSAVG: 7750 3.34269e+13 -2.73278e+08 1892.96 -4.69634e+13 7.70914e+07 -1133.2 3.72944e+13 3.94992e+07 14730.6 GPRESSAVG: 7750 3.34269e+13 -2.73278e+08 1890.59 -4.69634e+13 7.70914e+07 -1134.83 3.72944e+13 3.94993e+07 14728.4 ENERGY: 7750 7219.9677 13004.1123 5823.3106 106.1965 -31384.4742 99999999.9999 0.0000 0.0000 8381.1456 99999999.9999 299.2468 99999999.9999 99999999.9999 299.9711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7800 3.34269e+13 -2.73279e+08 1721.79 -4.69634e+13 7.7092e+07 -1215.74 3.72944e+13 3.9499e+07 14110.7 GPRESSURE: 7800 3.34269e+13 -2.73279e+08 1727.15 -4.69634e+13 7.70921e+07 -1203.55 3.72944e+13 3.9499e+07 14133.8 PRESSAVG: 7800 3.34269e+13 -2.73279e+08 2104.76 -4.69634e+13 7.70914e+07 -1267.37 3.72944e+13 3.94993e+07 14145.7 GPRESSAVG: 7800 3.34269e+13 -2.73279e+08 2111.77 -4.69634e+13 7.70914e+07 -1265.39 3.72944e+13 3.94993e+07 14141.5 ENERGY: 7800 7241.3142 12996.6418 5801.9672 102.5938 -31383.0850 99999999.9999 0.0000 0.0000 8342.8985 99999999.9999 297.8812 99999999.9999 99999999.9999 299.1907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7850 3.34269e+13 -2.73278e+08 1736.76 -4.69634e+13 7.70917e+07 -1163.82 3.72944e+13 3.94995e+07 14174 GPRESSURE: 7850 3.34269e+13 -2.73278e+08 1744.51 -4.69634e+13 7.70916e+07 -1164.07 3.72944e+13 3.94994e+07 14169.3 PRESSAVG: 7850 3.34269e+13 -2.73278e+08 1830 -4.69634e+13 7.70915e+07 -1228.76 3.72944e+13 3.94995e+07 14279 GPRESSAVG: 7850 3.34269e+13 -2.73278e+08 1824.27 -4.69634e+13 7.70915e+07 -1230.97 3.72944e+13 3.94995e+07 14275.2 ENERGY: 7850 7216.8869 13074.6706 5794.4839 90.5477 -31361.2669 99999999.9999 0.0000 0.0000 8359.6461 99999999.9999 298.4792 99999999.9999 99999999.9999 299.7323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7900 3.34269e+13 -2.73279e+08 1739.88 -4.69634e+13 7.70911e+07 -1334.18 3.72944e+13 3.94987e+07 14326.1 GPRESSURE: 7900 3.34269e+13 -2.73279e+08 1722.06 -4.69634e+13 7.70911e+07 -1246.6 3.72944e+13 3.94987e+07 14319.1 PRESSAVG: 7900 3.34269e+13 -2.73278e+08 2134.82 -4.69634e+13 7.70915e+07 -1565.28 3.72944e+13 3.94991e+07 14440.9 GPRESSAVG: 7900 3.34269e+13 -2.73278e+08 2137.84 -4.69634e+13 7.70915e+07 -1568.92 3.72944e+13 3.94991e+07 14433.9 ENERGY: 7900 7228.0736 12979.0385 5837.2156 95.1425 -31411.7711 99999999.9999 0.0000 0.0000 8423.9442 99999999.9999 300.7749 99999999.9999 99999999.9999 298.7820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 7950 3.34269e+13 -2.73278e+08 1885.31 -4.69634e+13 7.70917e+07 -1640.11 3.72944e+13 3.94991e+07 13817.1 GPRESSURE: 7950 3.34269e+13 -2.73278e+08 1931.64 -4.69634e+13 7.70917e+07 -1655.58 3.72944e+13 3.94993e+07 13825.1 PRESSAVG: 7950 3.34269e+13 -2.73279e+08 1948.61 -4.69634e+13 7.70912e+07 -1325.36 3.72944e+13 3.94991e+07 13797.6 GPRESSAVG: 7950 3.34269e+13 -2.73279e+08 1946.89 -4.69634e+13 7.70912e+07 -1320.21 3.72944e+13 3.94991e+07 13794.1 ENERGY: 7950 7214.3616 13020.0236 5817.3230 94.6006 -31344.5002 99999999.9999 0.0000 0.0000 8386.0786 99999999.9999 299.4229 99999999.9999 99999999.9999 299.6779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8000 3.34269e+13 -2.73279e+08 2359.59 -4.69634e+13 7.70917e+07 -1449.51 3.72944e+13 3.94999e+07 15349.5 GPRESSURE: 8000 3.34269e+13 -2.73279e+08 2387.17 -4.69634e+13 7.70918e+07 -1450.64 3.72944e+13 3.94999e+07 15354.7 PRESSAVG: 8000 3.34269e+13 -2.73279e+08 1793.57 -4.69634e+13 7.70917e+07 -1319.64 3.72944e+13 3.9499e+07 14163.5 GPRESSAVG: 8000 3.34269e+13 -2.73279e+08 1797.28 -4.69634e+13 7.70917e+07 -1320.63 3.72944e+13 3.9499e+07 14161 TIMING: 8000 CPU: 309.879, 0.0338879/step Wall: 309.879, 0.0338879/step, 2.28743 hours remaining, 70351 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 7218.3235 13040.7551 5800.7142 103.1023 -31360.3789 99999999.9999 0.0000 0.0000 8407.9406 99999999.9999 300.2035 99999999.9999 99999999.9999 300.1451 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8050 3.34269e+13 -2.73277e+08 2494.91 -4.69634e+13 7.70918e+07 -964.196 3.72944e+13 3.94996e+07 14806.2 GPRESSURE: 8050 3.34269e+13 -2.73277e+08 2457.44 -4.69634e+13 7.70917e+07 -1052.25 3.72944e+13 3.94995e+07 14835.4 PRESSAVG: 8050 3.34269e+13 -2.73279e+08 2152.1 -4.69634e+13 7.70915e+07 -1288.44 3.72944e+13 3.94996e+07 14366.5 GPRESSAVG: 8050 3.34269e+13 -2.73279e+08 2148.44 -4.69634e+13 7.70915e+07 -1289.06 3.72944e+13 3.94996e+07 14362.6 ENERGY: 8050 7186.6576 13135.9693 5797.9637 95.1325 -31364.7966 99999999.9999 0.0000 0.0000 8379.7761 99999999.9999 299.1979 99999999.9999 99999999.9999 299.5774 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8100 3.34269e+13 -2.7328e+08 1915.45 -4.69634e+13 7.70915e+07 -1635.84 3.72944e+13 3.94999e+07 13739.7 GPRESSURE: 8100 3.34269e+13 -2.7328e+08 1936.22 -4.69634e+13 7.70916e+07 -1603.7 3.72944e+13 3.94998e+07 13696.5 PRESSAVG: 8100 3.34269e+13 -2.73279e+08 1768.62 -4.69634e+13 7.70914e+07 -1230.21 3.72944e+13 3.94995e+07 14505.3 GPRESSAVG: 8100 3.34269e+13 -2.73279e+08 1768.07 -4.69634e+13 7.70914e+07 -1229.67 3.72944e+13 3.94995e+07 14501.4 ENERGY: 8100 7150.0016 12987.5682 5805.9254 96.8179 -31383.6328 99999999.9999 0.0000 0.0000 8479.8407 99999999.9999 302.7707 99999999.9999 99999999.9999 299.9495 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8150 3.34269e+13 -2.73277e+08 1624.61 -4.69634e+13 7.70921e+07 -1373.07 3.72944e+13 3.94993e+07 15232.7 GPRESSURE: 8150 3.34269e+13 -2.73277e+08 1621.38 -4.69634e+13 7.70921e+07 -1389.99 3.72944e+13 3.94992e+07 15202.4 PRESSAVG: 8150 3.34269e+13 -2.73279e+08 1995.51 -4.69634e+13 7.70919e+07 -1559.33 3.72944e+13 3.94995e+07 14068.7 GPRESSAVG: 8150 3.34269e+13 -2.73279e+08 1997.18 -4.69634e+13 7.70919e+07 -1560.37 3.72944e+13 3.94995e+07 14069.6 ENERGY: 8150 7175.2169 13097.9377 5772.1008 97.4343 -31363.1565 99999999.9999 0.0000 0.0000 8310.7570 99999999.9999 296.7336 99999999.9999 99999999.9999 299.5889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8200 3.34269e+13 -2.73278e+08 2279.59 -4.69634e+13 7.70911e+07 -1452.5 3.72944e+13 3.94997e+07 14658.6 GPRESSURE: 8200 3.34269e+13 -2.73278e+08 2234.38 -4.69634e+13 7.70911e+07 -1432.73 3.72944e+13 3.94997e+07 14691.9 PRESSAVG: 8200 3.34269e+13 -2.73279e+08 2237.36 -4.69634e+13 7.70916e+07 -1382.48 3.72944e+13 3.94994e+07 14397.4 GPRESSAVG: 8200 3.34269e+13 -2.73279e+08 2235.48 -4.69634e+13 7.70916e+07 -1384.01 3.72944e+13 3.94994e+07 14391.5 ENERGY: 8200 7160.7399 12972.4185 5814.9556 99.7381 -31378.5263 99999999.9999 0.0000 0.0000 8361.4859 99999999.9999 298.5449 99999999.9999 99999999.9999 297.4807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8250 3.34269e+13 -2.73278e+08 1597.04 -4.69634e+13 7.70914e+07 -1624.19 3.72944e+13 3.95003e+07 13787.9 GPRESSURE: 8250 3.34269e+13 -2.73278e+08 1591.96 -4.69634e+13 7.70914e+07 -1538.6 3.72944e+13 3.95002e+07 13817.4 PRESSAVG: 8250 3.34269e+13 -2.73278e+08 1804.07 -4.69634e+13 7.70914e+07 -1189.78 3.72944e+13 3.94991e+07 14515.3 GPRESSAVG: 8250 3.34269e+13 -2.73278e+08 1804.7 -4.69634e+13 7.70914e+07 -1188.14 3.72944e+13 3.94991e+07 14513.7 ENERGY: 8250 7241.8192 13002.8863 5796.5592 86.7434 -31399.7177 99999999.9999 0.0000 0.0000 8344.2708 99999999.9999 297.9302 99999999.9999 99999999.9999 298.6474 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8300 3.34269e+13 -2.73279e+08 1717.91 -4.69634e+13 7.70918e+07 -1619.17 3.72944e+13 3.94992e+07 14053.5 GPRESSURE: 8300 3.34269e+13 -2.73279e+08 1707.81 -4.69634e+13 7.70917e+07 -1684.42 3.72944e+13 3.94992e+07 14041.2 PRESSAVG: 8300 3.34269e+13 -2.73279e+08 1989.24 -4.69634e+13 7.70917e+07 -1395.16 3.72944e+13 3.94992e+07 13994.4 GPRESSAVG: 8300 3.34269e+13 -2.73279e+08 1987.89 -4.69634e+13 7.70917e+07 -1391.13 3.72944e+13 3.94992e+07 13990.6 ENERGY: 8300 7165.7761 13032.8147 5768.8537 89.0156 -31421.8025 99999999.9999 0.0000 0.0000 8389.1502 99999999.9999 299.5326 99999999.9999 99999999.9999 297.5127 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8350 3.34269e+13 -2.73278e+08 2592.57 -4.69634e+13 7.70916e+07 -1012.42 3.72944e+13 3.94996e+07 13901.9 GPRESSURE: 8350 3.34269e+13 -2.73278e+08 2569.2 -4.69634e+13 7.70916e+07 -1012.75 3.72944e+13 3.94997e+07 13862.9 PRESSAVG: 8350 3.34269e+13 -2.73279e+08 2068.12 -4.69634e+13 7.70913e+07 -1258.37 3.72944e+13 3.94997e+07 14446.2 GPRESSAVG: 8350 3.34269e+13 -2.73279e+08 2068.36 -4.69634e+13 7.70913e+07 -1262.46 3.72944e+13 3.94997e+07 14441.6 ENERGY: 8350 7226.1044 12927.0537 5832.9411 95.8527 -31403.1944 99999999.9999 0.0000 0.0000 8437.0298 99999999.9999 301.2421 99999999.9999 99999999.9999 297.8418 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 349.363 LOAD: AVG 2.95927 MAX 3.31193 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.944585 LDB: TIME 349.365 LOAD: AVG 2.95927 MAX 3.01514 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.944585 PRESSURE: 8400 3.34269e+13 -2.73279e+08 1944.31 -4.69634e+13 7.7092e+07 -1628.45 3.72944e+13 3.94995e+07 13730.9 GPRESSURE: 8400 3.34269e+13 -2.73279e+08 1920.14 -4.69634e+13 7.7092e+07 -1581.12 3.72944e+13 3.94995e+07 13747.6 PRESSAVG: 8400 3.34269e+13 -2.73278e+08 1903.64 -4.69634e+13 7.70915e+07 -1258.61 3.72944e+13 3.94996e+07 14117.7 GPRESSAVG: 8400 3.34269e+13 -2.73278e+08 1902.59 -4.69634e+13 7.70915e+07 -1258.71 3.72944e+13 3.94996e+07 14117.5 ENERGY: 8400 7199.5207 13020.6533 5805.3028 98.9082 -31412.2775 99999999.9999 0.0000 0.0000 8309.0034 99999999.9999 296.6710 99999999.9999 99999999.9999 297.9300 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8450 3.34269e+13 -2.73277e+08 2009.52 -4.69634e+13 7.70905e+07 -795.357 3.72944e+13 3.95006e+07 15285.6 GPRESSURE: 8450 3.34269e+13 -2.73277e+08 2095.26 -4.69634e+13 7.70905e+07 -790.109 3.72944e+13 3.95006e+07 15271.7 PRESSAVG: 8450 3.34269e+13 -2.73279e+08 1966.87 -4.69634e+13 7.70918e+07 -1109.93 3.72944e+13 3.94998e+07 14496.9 GPRESSAVG: 8450 3.34269e+13 -2.73279e+08 1970.24 -4.69634e+13 7.70918e+07 -1109.36 3.72944e+13 3.94998e+07 14494.1 ENERGY: 8450 7247.3952 12957.5043 5788.4646 91.1453 -31416.5108 99999999.9999 0.0000 0.0000 8338.4665 99999999.9999 297.7229 99999999.9999 99999999.9999 297.6911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8500 3.34269e+13 -2.73278e+08 1482.81 -4.69634e+13 7.70906e+07 -1286.55 3.72944e+13 3.94986e+07 13752.4 GPRESSURE: 8500 3.34269e+13 -2.73278e+08 1394.59 -4.69634e+13 7.70906e+07 -1301.46 3.72944e+13 3.94986e+07 13724.5 PRESSAVG: 8500 3.34269e+13 -2.73279e+08 1738.51 -4.69634e+13 7.70911e+07 -1147.24 3.72944e+13 3.94994e+07 14307.8 GPRESSAVG: 8500 3.34269e+13 -2.73279e+08 1734.74 -4.69634e+13 7.70911e+07 -1146.48 3.72944e+13 3.94994e+07 14304.8 TIMING: 8500 CPU: 326.689, 0.0336205/step Wall: 326.689, 0.0336205/step, 2.26471 hours remaining, 69931 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500 7189.8120 12903.3589 5829.5605 93.2609 -31368.9581 99999999.9999 0.0000 0.0000 8300.6747 99999999.9999 296.3736 99999999.9999 99999999.9999 296.8818 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8550 3.34269e+13 -2.73278e+08 2320.72 -4.69634e+13 7.70908e+07 -1276.47 3.72944e+13 3.94989e+07 14153.5 GPRESSURE: 8550 3.34269e+13 -2.73278e+08 2289.66 -4.69634e+13 7.70908e+07 -1276.13 3.72944e+13 3.9499e+07 14105.2 PRESSAVG: 8550 3.34269e+13 -2.73279e+08 1965.82 -4.69634e+13 7.7091e+07 -1249.54 3.72944e+13 3.94988e+07 14097.9 GPRESSAVG: 8550 3.34269e+13 -2.73279e+08 1966.19 -4.69634e+13 7.7091e+07 -1252.21 3.72944e+13 3.94988e+07 14092.5 ENERGY: 8550 7230.4130 12971.1408 5839.4004 98.1140 -31391.7269 99999999.9999 0.0000 0.0000 8346.3514 99999999.9999 298.0045 99999999.9999 99999999.9999 297.4685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8600 3.34269e+13 -2.7328e+08 1474.85 -4.69634e+13 7.70921e+07 -1287.5 3.72944e+13 3.95004e+07 13816.4 GPRESSURE: 8600 3.34269e+13 -2.7328e+08 1486.98 -4.69634e+13 7.70921e+07 -1230.11 3.72944e+13 3.95005e+07 13861.7 PRESSAVG: 8600 3.34269e+13 -2.73278e+08 1801.3 -4.69634e+13 7.70915e+07 -1342.27 3.72944e+13 3.94998e+07 14079.8 GPRESSAVG: 8600 3.34269e+13 -2.73278e+08 1801.82 -4.69634e+13 7.70915e+07 -1340.78 3.72944e+13 3.94998e+07 14083.3 ENERGY: 8600 7209.0674 13028.8016 5851.0781 101.6165 -31440.3391 99999999.9999 0.0000 0.0000 8269.9000 99999999.9999 295.2748 99999999.9999 99999999.9999 298.2946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8650 3.34269e+13 -2.73279e+08 1962.5 -4.69634e+13 7.70918e+07 -1384.82 3.72944e+13 3.9499e+07 13131.7 GPRESSURE: 8650 3.34269e+13 -2.73279e+08 1942.88 -4.69634e+13 7.70918e+07 -1431.82 3.72944e+13 3.9499e+07 13099.7 PRESSAVG: 8650 3.34269e+13 -2.73279e+08 1795.94 -4.69634e+13 7.70915e+07 -1515.78 3.72944e+13 3.94995e+07 14315.6 GPRESSAVG: 8650 3.34269e+13 -2.73279e+08 1796.39 -4.69634e+13 7.70915e+07 -1517.22 3.72944e+13 3.94995e+07 14311 ENERGY: 8650 7199.5932 13003.0036 5852.7899 92.5647 -31386.2064 99999999.9999 0.0000 0.0000 8291.5670 99999999.9999 296.0484 99999999.9999 99999999.9999 296.9825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8700 3.34269e+13 -2.73279e+08 1919.32 -4.69634e+13 7.70908e+07 -1051.85 3.72944e+13 3.95002e+07 14159.5 GPRESSURE: 8700 3.34269e+13 -2.73279e+08 1962.39 -4.69634e+13 7.70908e+07 -1020.16 3.72944e+13 3.95002e+07 14162.3 PRESSAVG: 8700 3.34269e+13 -2.73278e+08 2141.95 -4.69634e+13 7.70914e+07 -929.504 3.72944e+13 3.9499e+07 13927.9 GPRESSAVG: 8700 3.34269e+13 -2.73278e+08 2141.12 -4.69634e+13 7.70913e+07 -931.666 3.72944e+13 3.9499e+07 13924.4 ENERGY: 8700 7196.9448 12945.5614 5826.0760 101.6192 -31380.1969 99999999.9999 0.0000 0.0000 8379.0474 99999999.9999 299.1719 99999999.9999 99999999.9999 298.4336 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8750 3.34269e+13 -2.73279e+08 1914.37 -4.69634e+13 7.70903e+07 -1342.08 3.72944e+13 3.94988e+07 13812.3 GPRESSURE: 8750 3.34269e+13 -2.73279e+08 1926.78 -4.69634e+13 7.70904e+07 -1394.36 3.72944e+13 3.94986e+07 13838.7 PRESSAVG: 8750 3.34269e+13 -2.73279e+08 1846.98 -4.69634e+13 7.70915e+07 -1436.73 3.72944e+13 3.94996e+07 14426.8 GPRESSAVG: 8750 3.34269e+13 -2.73279e+08 1846.45 -4.69634e+13 7.70915e+07 -1438.56 3.72944e+13 3.94996e+07 14422.7 ENERGY: 8750 7187.9520 13105.3520 5840.7906 89.9306 -31364.2815 99999999.9999 0.0000 0.0000 8234.8260 99999999.9999 294.0225 99999999.9999 99999999.9999 297.6705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8800 3.34269e+13 -2.73279e+08 968.002 -4.69634e+13 7.70929e+07 -1093.57 3.72944e+13 3.94976e+07 13781.9 GPRESSURE: 8800 3.34269e+13 -2.73279e+08 1057.32 -4.69634e+13 7.70929e+07 -1097.57 3.72944e+13 3.94975e+07 13820.3 PRESSAVG: 8800 3.34269e+13 -2.73278e+08 1957.27 -4.69634e+13 7.70918e+07 -1346.4 3.72944e+13 3.94993e+07 14298.9 GPRESSAVG: 8800 3.34269e+13 -2.73278e+08 1958.91 -4.69634e+13 7.70918e+07 -1343.57 3.72944e+13 3.94993e+07 14295 ENERGY: 8800 7212.0150 13004.6475 5817.0712 83.5907 -31389.6155 99999999.9999 0.0000 0.0000 8427.0076 99999999.9999 300.8843 99999999.9999 99999999.9999 299.6365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8850 3.34269e+13 -2.73278e+08 1794.38 -4.69634e+13 7.70922e+07 -1873.9 3.72944e+13 3.94983e+07 14247.3 GPRESSURE: 8850 3.34269e+13 -2.73278e+08 1782.78 -4.69634e+13 7.70922e+07 -1823.81 3.72944e+13 3.94983e+07 14251.7 PRESSAVG: 8850 3.34269e+13 -2.73278e+08 1646.54 -4.69634e+13 7.70921e+07 -1120.18 3.72944e+13 3.9498e+07 14354.2 GPRESSAVG: 8850 3.34269e+13 -2.73278e+08 1649.74 -4.69634e+13 7.70921e+07 -1117.58 3.72944e+13 3.94981e+07 14349 ENERGY: 8850 7229.5242 13041.4490 5844.5251 109.8621 -31373.5968 99999999.9999 0.0000 0.0000 8392.4544 99999999.9999 299.6506 99999999.9999 99999999.9999 300.6557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8900 3.34269e+13 -2.73278e+08 1612.87 -4.69634e+13 7.70917e+07 -2230.52 3.72944e+13 3.94982e+07 14393.2 GPRESSURE: 8900 3.34269e+13 -2.73278e+08 1583.71 -4.69634e+13 7.70916e+07 -2220.23 3.72944e+13 3.94982e+07 14445.7 PRESSAVG: 8900 3.34269e+13 -2.73278e+08 2231.23 -4.69634e+13 7.70915e+07 -1460.04 3.72944e+13 3.94996e+07 14194.9 GPRESSAVG: 8900 3.34269e+13 -2.73278e+08 2227.33 -4.69634e+13 7.70915e+07 -1460.06 3.72944e+13 3.94996e+07 14192.9 ENERGY: 8900 7279.7518 12974.7031 5848.6014 105.8247 -31345.1701 99999999.9999 0.0000 0.0000 8393.9119 99999999.9999 299.7026 99999999.9999 99999999.9999 300.8500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 8950 3.34269e+13 -2.73279e+08 1676.81 -4.69634e+13 7.7091e+07 -1483.54 3.72944e+13 3.94998e+07 15919 GPRESSURE: 8950 3.34269e+13 -2.73279e+08 1686.49 -4.69634e+13 7.70911e+07 -1443.52 3.72944e+13 3.94999e+07 15915.4 PRESSAVG: 8950 3.34269e+13 -2.73279e+08 1902.39 -4.69634e+13 7.70911e+07 -1491.43 3.72944e+13 3.9499e+07 14470.1 GPRESSAVG: 8950 3.34269e+13 -2.73279e+08 1902.38 -4.69634e+13 7.70911e+07 -1492.84 3.72944e+13 3.9499e+07 14471.1 ENERGY: 8950 7196.1317 13077.6431 5777.5042 97.4514 -31350.8141 99999999.9999 0.0000 0.0000 8394.1467 99999999.9999 299.7110 99999999.9999 99999999.9999 300.3379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9000 3.34269e+13 -2.73278e+08 2097.64 -4.69634e+13 7.70912e+07 -1057.08 3.72944e+13 3.94992e+07 12661.7 GPRESSURE: 9000 3.34269e+13 -2.73278e+08 2066.37 -4.69634e+13 7.70911e+07 -1045.99 3.72944e+13 3.94992e+07 12719.6 PRESSAVG: 9000 3.34269e+13 -2.73279e+08 1948.79 -4.69634e+13 7.70917e+07 -1231.43 3.72944e+13 3.94993e+07 14184 GPRESSAVG: 9000 3.34269e+13 -2.73279e+08 1950.92 -4.69634e+13 7.70917e+07 -1231.94 3.72944e+13 3.94993e+07 14179.5 TIMING: 9000 CPU: 343.241, 0.0331044/step Wall: 343.241, 0.0331044/step, 2.22535 hours remaining, 70126 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 7164.8732 13111.8705 5788.5773 89.0566 -31363.6959 99999999.9999 0.0000 0.0000 8392.3094 99999999.9999 299.6454 99999999.9999 99999999.9999 300.8505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 PRESSURE: 9050 3.34269e+13 -2.73279e+08 2117.08 -4.69634e+13 7.70923e+07 -1375.28 3.72944e+13 3.94996e+07 14548.3 GPRESSURE: 9050 3.34269e+13 -2.73279e+08 2114.59 -4.69634e+13 7.70923e+07 -1374.98 3.72944e+13 3.94995e+07 14617.1 PRESSAVG: 9050 3.34269e+13 -2.73279e+08 2169.88 -4.69634e+13 7.70914e+07 -1141.33 3.72944e+13 3.94995e+07 14464.5 GPRESSAVG: 9050 3.34269e+13 -2.73279e+08 2168.25 -4.69634e+13 7.70914e+07 -1138.67 3.72944e+13 3.94994e+07 14461.3 ENERGY: 9050 7235.4402 12921.5007 5782.5862 97.1758 -31371.3471 99999999.9999 0.0000 0.0000 8377.8603 99999999.9999 299.1295 99999999.9999 99999999.9999 299.0387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9100 3.34269e+13 -2.73278e+08 2180.39 -4.69634e+13 7.70907e+07 -1133.89 3.72944e+13 3.95004e+07 14427.8 GPRESSURE: 9100 3.34269e+13 -2.73278e+08 2206.74 -4.69634e+13 7.70907e+07 -1180.08 3.72944e+13 3.95005e+07 14404.1 PRESSAVG: 9100 3.34269e+13 -2.73278e+08 1949.62 -4.69634e+13 7.70917e+07 -1229.46 3.72944e+13 3.9499e+07 14306.5 GPRESSAVG: 9100 3.34269e+13 -2.73278e+08 1950.66 -4.69634e+13 7.70917e+07 -1232.55 3.72944e+13 3.9499e+07 14304.3 ENERGY: 9100 7175.5408 12947.1751 5781.5974 105.6684 -31357.6476 99999999.9999 0.0000 0.0000 8417.4806 99999999.9999 300.5441 99999999.9999 99999999.9999 298.5959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9150 3.34269e+13 -2.73279e+08 1299.83 -4.69634e+13 7.70918e+07 -1289.86 3.72944e+13 3.94988e+07 14279.5 GPRESSURE: 9150 3.34269e+13 -2.73279e+08 1304.96 -4.69634e+13 7.70918e+07 -1322.28 3.72944e+13 3.94989e+07 14245.7 PRESSAVG: 9150 3.34269e+13 -2.73278e+08 1730.84 -4.69634e+13 7.70913e+07 -1635.88 3.72944e+13 3.94994e+07 14389.2 GPRESSAVG: 9150 3.34269e+13 -2.73278e+08 1733.31 -4.69634e+13 7.70912e+07 -1633.15 3.72944e+13 3.94994e+07 14382.3 ENERGY: 9150 7191.6071 13031.6561 5796.8798 94.3041 -31385.0669 99999999.9999 0.0000 0.0000 8336.7393 99999999.9999 297.6613 99999999.9999 99999999.9999 298.7686 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9200 3.34269e+13 -2.73279e+08 1754.24 -4.69634e+13 7.70918e+07 -1259.15 3.72944e+13 3.94995e+07 14758.8 GPRESSURE: 9200 3.34269e+13 -2.73279e+08 1743.8 -4.69634e+13 7.70917e+07 -1284.71 3.72944e+13 3.94995e+07 14882.1 PRESSAVG: 9200 3.34269e+13 -2.73279e+08 1613.14 -4.69634e+13 7.70916e+07 -970.636 3.72944e+13 3.94995e+07 14406.4 GPRESSAVG: 9200 3.34269e+13 -2.73279e+08 1611.47 -4.69634e+13 7.70916e+07 -975.967 3.72944e+13 3.94995e+07 14408.2 ENERGY: 9200 7174.0370 12974.2477 5782.9151 89.7124 -31412.9782 99999999.9999 0.0000 0.0000 8371.5189 99999999.9999 298.9031 99999999.9999 99999999.9999 298.8774 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9250 3.34269e+13 -2.73279e+08 1768.41 -4.69634e+13 7.70912e+07 -1576.49 3.72944e+13 3.94987e+07 14215 GPRESSURE: 9250 3.34269e+13 -2.73279e+08 1730.19 -4.69634e+13 7.70912e+07 -1534.08 3.72944e+13 3.94987e+07 14199.2 PRESSAVG: 9250 3.34269e+13 -2.73279e+08 1987.65 -4.69634e+13 7.70917e+07 -1199.57 3.72944e+13 3.94992e+07 13826.7 GPRESSAVG: 9250 3.34269e+13 -2.73279e+08 1983.07 -4.69634e+13 7.70917e+07 -1198.79 3.72944e+13 3.94992e+07 13820.9 ENERGY: 9250 7174.9095 12979.9139 5828.5611 99.1415 -31358.9591 99999999.9999 0.0000 0.0000 8328.4149 99999999.9999 297.3641 99999999.9999 99999999.9999 298.4198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9300 3.34269e+13 -2.73279e+08 1681.22 -4.69634e+13 7.70913e+07 -1226.97 3.72944e+13 3.94991e+07 15032 GPRESSURE: 9300 3.34269e+13 -2.73279e+08 1715.84 -4.69634e+13 7.70912e+07 -1181.22 3.72944e+13 3.9499e+07 15072.8 PRESSAVG: 9300 3.34269e+13 -2.73279e+08 1904.68 -4.69634e+13 7.70916e+07 -1490.1 3.72944e+13 3.9499e+07 14315.9 GPRESSAVG: 9300 3.34269e+13 -2.73279e+08 1910.69 -4.69634e+13 7.70916e+07 -1487.75 3.72944e+13 3.9499e+07 14310.9 ENERGY: 9300 7171.2521 12957.5918 5851.2305 104.2176 -31366.2558 99999999.9999 0.0000 0.0000 8266.9523 99999999.9999 295.1696 99999999.9999 99999999.9999 296.3243 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9350 3.34269e+13 -2.73278e+08 1328.05 -4.69634e+13 7.70907e+07 -1597.4 3.72944e+13 3.95011e+07 13148.6 GPRESSURE: 9350 3.34269e+13 -2.73278e+08 1330.97 -4.69634e+13 7.70907e+07 -1606.41 3.72944e+13 3.95011e+07 13179.4 PRESSAVG: 9350 3.34269e+13 -2.73278e+08 2066.2 -4.69634e+13 7.70916e+07 -1465.46 3.72944e+13 3.94994e+07 14549.8 GPRESSAVG: 9350 3.34269e+13 -2.73278e+08 2065.79 -4.69634e+13 7.70916e+07 -1465.97 3.72944e+13 3.94994e+07 14547.6 ENERGY: 9350 7256.1125 13120.9673 5788.3635 108.0439 -31358.9642 99999999.9999 0.0000 0.0000 8113.8599 99999999.9999 289.7034 99999999.9999 99999999.9999 295.5324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9400 3.34269e+13 -2.73279e+08 2287.52 -4.69634e+13 7.70909e+07 -1045.02 3.72944e+13 3.94992e+07 14977.9 GPRESSURE: 9400 3.34269e+13 -2.73279e+08 2292.51 -4.69634e+13 7.70908e+07 -1013.96 3.72944e+13 3.94992e+07 14953.9 PRESSAVG: 9400 3.34269e+13 -2.73278e+08 1837.96 -4.69634e+13 7.70916e+07 -1246.05 3.72944e+13 3.94997e+07 14061.5 GPRESSAVG: 9400 3.34269e+13 -2.73278e+08 1837.18 -4.69634e+13 7.70916e+07 -1247.85 3.72944e+13 3.94997e+07 14057.8 ENERGY: 9400 7168.7050 12991.6434 5825.3785 102.4373 -31371.2923 99999999.9999 0.0000 0.0000 8262.1339 99999999.9999 294.9975 99999999.9999 99999999.9999 296.5596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9450 3.34269e+13 -2.73279e+08 1496.45 -4.69634e+13 7.70918e+07 -1172.61 3.72944e+13 3.94993e+07 14303.7 GPRESSURE: 9450 3.34269e+13 -2.73279e+08 1539.48 -4.69634e+13 7.70918e+07 -1180.69 3.72944e+13 3.94993e+07 14305.7 PRESSAVG: 9450 3.34269e+13 -2.73279e+08 1890.36 -4.69634e+13 7.70911e+07 -1229.97 3.72944e+13 3.9499e+07 14393.4 GPRESSAVG: 9450 3.34269e+13 -2.73279e+08 1893.57 -4.69634e+13 7.70911e+07 -1233.3 3.72944e+13 3.9499e+07 14389.7 ENERGY: 9450 7198.2379 12990.3494 5820.4940 100.2367 -31381.2725 99999999.9999 0.0000 0.0000 8262.8103 99999999.9999 295.0217 99999999.9999 99999999.9999 297.4681 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9500 3.34269e+13 -2.73279e+08 1772.85 -4.69634e+13 7.70917e+07 -1205.58 3.72944e+13 3.94989e+07 12941.6 GPRESSURE: 9500 3.34269e+13 -2.73279e+08 1808.33 -4.69634e+13 7.70918e+07 -1150.89 3.72944e+13 3.94988e+07 12983 PRESSAVG: 9500 3.34269e+13 -2.73279e+08 1873.05 -4.69634e+13 7.70919e+07 -1001.6 3.72944e+13 3.94995e+07 14156.4 GPRESSAVG: 9500 3.34269e+13 -2.73279e+08 1872.32 -4.69634e+13 7.70919e+07 -999.578 3.72944e+13 3.94995e+07 14152.6 TIMING: 9500 CPU: 359.843, 0.0332034/step Wall: 359.843, 0.0332034/step, 2.2274 hours remaining, 70223 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500 7247.6651 12916.8508 5771.1982 97.6372 -31365.8139 99999999.9999 0.0000 0.0000 8376.2376 99999999.9999 299.0716 99999999.9999 99999999.9999 296.9095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9550 3.34269e+13 -2.73279e+08 1922.05 -4.69634e+13 7.70918e+07 -1576.35 3.72944e+13 3.94998e+07 14714.7 GPRESSURE: 9550 3.34269e+13 -2.73279e+08 1962.66 -4.69634e+13 7.70917e+07 -1628.19 3.72944e+13 3.94999e+07 14777.8 PRESSAVG: 9550 3.34269e+13 -2.73279e+08 2036.4 -4.69634e+13 7.70915e+07 -1105.13 3.72944e+13 3.94997e+07 14052 GPRESSAVG: 9550 3.34269e+13 -2.73279e+08 2035.92 -4.69634e+13 7.70915e+07 -1104.66 3.72944e+13 3.94997e+07 14053.7 ENERGY: 9550 7236.3300 12952.3852 5836.4506 115.3136 -31401.1853 99999999.9999 0.0000 0.0000 8252.4487 99999999.9999 294.6517 99999999.9999 99999999.9999 297.1607 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9600 3.34269e+13 -2.73278e+08 2009.98 -4.69634e+13 7.70918e+07 -1534.65 3.72944e+13 3.94999e+07 14765.9 GPRESSURE: 9600 3.34269e+13 -2.73278e+08 2044.04 -4.69634e+13 7.70917e+07 -1537.11 3.72944e+13 3.94999e+07 14838.3 PRESSAVG: 9600 3.34269e+13 -2.73278e+08 1941.29 -4.69634e+13 7.70914e+07 -1367.31 3.72944e+13 3.94992e+07 14561.5 GPRESSAVG: 9600 3.34269e+13 -2.73278e+08 1943.99 -4.69634e+13 7.70914e+07 -1366 3.72944e+13 3.94992e+07 14554.4 ENERGY: 9600 7197.0728 13034.7352 5862.5675 95.2887 -31390.1662 99999999.9999 0.0000 0.0000 8291.5441 99999999.9999 296.0476 99999999.9999 99999999.9999 296.5281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9650 3.34269e+13 -2.73279e+08 1741.59 -4.69634e+13 7.70911e+07 -1760.38 3.72944e+13 3.94994e+07 15351.7 GPRESSURE: 9650 3.34269e+13 -2.73279e+08 1723.7 -4.69634e+13 7.7091e+07 -1691.3 3.72944e+13 3.94993e+07 15364 PRESSAVG: 9650 3.34269e+13 -2.73278e+08 1881.24 -4.69634e+13 7.70917e+07 -1405.69 3.72944e+13 3.94992e+07 14139.4 GPRESSAVG: 9650 3.34269e+13 -2.73278e+08 1879.36 -4.69634e+13 7.70917e+07 -1405.5 3.72944e+13 3.94992e+07 14141.3 ENERGY: 9650 7182.1325 12923.4479 5827.7102 90.0900 -31409.6366 99999999.9999 0.0000 0.0000 8394.6690 99999999.9999 299.7296 99999999.9999 99999999.9999 297.1384 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9700 3.34269e+13 -2.73279e+08 1575.26 -4.69634e+13 7.7092e+07 -788.865 3.72944e+13 3.94997e+07 14472.3 GPRESSURE: 9700 3.34269e+13 -2.73279e+08 1578.62 -4.69634e+13 7.7092e+07 -835.927 3.72944e+13 3.94998e+07 14430.8 PRESSAVG: 9700 3.34269e+13 -2.73278e+08 1934.61 -4.69634e+13 7.70918e+07 -1197.79 3.72944e+13 3.94989e+07 14298.7 GPRESSAVG: 9700 3.34269e+13 -2.73278e+08 1933.38 -4.69634e+13 7.70918e+07 -1196.73 3.72944e+13 3.94989e+07 14291 ENERGY: 9700 7186.6538 13011.5925 5827.0641 82.5041 -31380.5433 99999999.9999 0.0000 0.0000 8257.6844 99999999.9999 294.8386 99999999.9999 99999999.9999 296.7861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9750 3.34269e+13 -2.73278e+08 2325.05 -4.69634e+13 7.70918e+07 -1252.85 3.72944e+13 3.94989e+07 13170.1 GPRESSURE: 9750 3.34269e+13 -2.73278e+08 2318.59 -4.69634e+13 7.70917e+07 -1240.28 3.72944e+13 3.9499e+07 13241.7 PRESSAVG: 9750 3.34269e+13 -2.73279e+08 1748.95 -4.69634e+13 7.70917e+07 -1177.55 3.72944e+13 3.94996e+07 14082 GPRESSAVG: 9750 3.34269e+13 -2.73279e+08 1749 -4.69634e+13 7.70917e+07 -1175.69 3.72944e+13 3.94996e+07 14083 ENERGY: 9750 7169.1387 12915.2634 5840.7671 92.1163 -31349.7071 99999999.9999 0.0000 0.0000 8414.2719 99999999.9999 300.4296 99999999.9999 99999999.9999 299.0603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9800 3.34269e+13 -2.73278e+08 2238.5 -4.69634e+13 7.70918e+07 -1247.25 3.72944e+13 3.94994e+07 14207.6 GPRESSURE: 9800 3.34269e+13 -2.73279e+08 2206.81 -4.69634e+13 7.70918e+07 -1242.19 3.72944e+13 3.94994e+07 14224.6 PRESSAVG: 9800 3.34269e+13 -2.73278e+08 1935.26 -4.69634e+13 7.70908e+07 -1283.83 3.72944e+13 3.94989e+07 14289.8 GPRESSAVG: 9800 3.34269e+13 -2.73278e+08 1935.04 -4.69634e+13 7.70908e+07 -1282.77 3.72944e+13 3.94989e+07 14285.2 ENERGY: 9800 7173.4402 12958.5615 5854.5870 97.3472 -31349.7839 99999999.9999 0.0000 0.0000 8301.6167 99999999.9999 296.4072 99999999.9999 99999999.9999 297.1725 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9850 3.34269e+13 -2.73279e+08 1890.79 -4.69634e+13 7.70914e+07 -1221.53 3.72944e+13 3.94987e+07 14177.2 GPRESSURE: 9850 3.34269e+13 -2.73279e+08 1905.76 -4.69634e+13 7.70915e+07 -1201.54 3.72944e+13 3.94987e+07 14138.6 PRESSAVG: 9850 3.34269e+13 -2.73278e+08 1869.63 -4.69634e+13 7.70913e+07 -1376.11 3.72944e+13 3.94992e+07 14674.8 GPRESSAVG: 9850 3.34269e+13 -2.73278e+08 1869.23 -4.69634e+13 7.70913e+07 -1376.82 3.72944e+13 3.94992e+07 14667.7 ENERGY: 9850 7170.3732 12892.6209 5834.6298 111.4463 -31351.1563 99999999.9999 0.0000 0.0000 8444.6074 99999999.9999 301.5127 99999999.9999 99999999.9999 296.7467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9900 3.34269e+13 -2.73278e+08 2084.26 -4.69634e+13 7.70901e+07 -1569.55 3.72944e+13 3.94987e+07 16490.5 GPRESSURE: 9900 3.34269e+13 -2.73278e+08 2082.35 -4.69634e+13 7.70901e+07 -1606.43 3.72944e+13 3.94987e+07 16459.7 PRESSAVG: 9900 3.34269e+13 -2.73279e+08 1976.11 -4.69634e+13 7.70915e+07 -1240.08 3.72944e+13 3.94991e+07 14336.5 GPRESSAVG: 9900 3.34269e+13 -2.73279e+08 1976.39 -4.69634e+13 7.70915e+07 -1243.06 3.72944e+13 3.94991e+07 14334.5 ENERGY: 9900 7259.7663 13040.9232 5797.9608 100.4175 -31368.4773 99999999.9999 0.0000 0.0000 8308.8489 99999999.9999 296.6655 99999999.9999 99999999.9999 297.9592 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 9950 3.34269e+13 -2.73278e+08 2084.58 -4.69634e+13 7.70912e+07 -905.84 3.72944e+13 3.94997e+07 14212.4 GPRESSURE: 9950 3.34269e+13 -2.73278e+08 2099.73 -4.69634e+13 7.70912e+07 -912.831 3.72944e+13 3.94998e+07 14171.7 PRESSAVG: 9950 3.34269e+13 -2.73278e+08 1823.13 -4.69634e+13 7.70913e+07 -1333.87 3.72944e+13 3.94993e+07 14456.8 GPRESSAVG: 9950 3.34269e+13 -2.73278e+08 1822.53 -4.69634e+13 7.70913e+07 -1334.89 3.72944e+13 3.94993e+07 14450.8 ENERGY: 9950 7191.1961 12967.2208 5816.0278 89.0405 -31375.6282 99999999.9999 0.0000 0.0000 8402.4737 99999999.9999 300.0083 99999999.9999 99999999.9999 297.3782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 3.34269e+13 -2.73278e+08 2576.55 -4.69634e+13 7.70916e+07 -1499.54 3.72944e+13 3.9501e+07 12690.5 GPRESSURE: 10000 3.34269e+13 -2.73278e+08 2586.61 -4.69634e+13 7.70916e+07 -1448.65 3.72944e+13 3.95009e+07 12692.7 PRESSAVG: 10000 3.34269e+13 -2.73279e+08 2044.66 -4.69634e+13 7.70915e+07 -1363.49 3.72944e+13 3.94998e+07 14276.8 GPRESSAVG: 10000 3.34269e+13 -2.73279e+08 2045.01 -4.69634e+13 7.70915e+07 -1358.54 3.72944e+13 3.94998e+07 14273.1 TIMING: 10000 CPU: 376.465, 0.0332432/step Wall: 376.465, 0.0332432/step, 2.22545 hours remaining, 70038 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 7156.5643 13000.8952 5836.3306 100.0298 -31389.8046 99999999.9999 0.0000 0.0000 8375.3891 99999999.9999 299.0413 99999999.9999 99999999.9999 298.2094 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 10050 3.34269e+13 -2.73279e+08 1841.83 -4.69634e+13 7.70928e+07 -1395.95 3.72944e+13 3.94985e+07 13796.9 GPRESSURE: 10050 3.34269e+13 -2.73279e+08 1819.37 -4.69634e+13 7.70928e+07 -1378.48 3.72944e+13 3.94985e+07 13758.3 PRESSAVG: 10050 3.34269e+13 -2.73278e+08 1891.63 -4.69634e+13 7.70916e+07 -1318.49 3.72944e+13 3.94992e+07 13961.9 GPRESSAVG: 10050 3.34269e+13 -2.73278e+08 1889.95 -4.69634e+13 7.70916e+07 -1321.03 3.72944e+13 3.94992e+07 13963.2 ENERGY: 10050 7231.7305 13065.6548 5820.3449 95.7868 -31374.0430 99999999.9999 0.0000 0.0000 8338.4694 99999999.9999 297.7230 99999999.9999 99999999.9999 298.9049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10100 3.34269e+13 -2.73278e+08 1543.46 -4.69634e+13 7.70923e+07 -1419.63 3.72944e+13 3.94986e+07 14362.5 GPRESSURE: 10100 3.34269e+13 -2.73278e+08 1519.2 -4.69634e+13 7.70922e+07 -1422.92 3.72944e+13 3.94984e+07 14336.8 PRESSAVG: 10100 3.34269e+13 -2.73279e+08 1820.25 -4.69634e+13 7.70915e+07 -1447.15 3.72944e+13 3.94993e+07 14333.4 GPRESSAVG: 10100 3.34269e+13 -2.73279e+08 1819.46 -4.69634e+13 7.70915e+07 -1446.31 3.72944e+13 3.94993e+07 14329.5 ENERGY: 10100 7203.7434 12982.2640 5804.4577 90.2385 -31363.4330 99999999.9999 0.0000 0.0000 8442.1589 99999999.9999 301.4253 99999999.9999 99999999.9999 300.0230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10150 3.34269e+13 -2.73279e+08 2342.31 -4.69634e+13 7.70926e+07 -952.224 3.72944e+13 3.9497e+07 13810.1 GPRESSURE: 10150 3.34269e+13 -2.73279e+08 2348.46 -4.69634e+13 7.70926e+07 -895.882 3.72944e+13 3.94969e+07 13854.5 PRESSAVG: 10150 3.34269e+13 -2.73278e+08 1606.03 -4.69634e+13 7.70914e+07 -1357.23 3.72944e+13 3.94989e+07 14396.7 GPRESSAVG: 10150 3.34269e+13 -2.73278e+08 1608.67 -4.69634e+13 7.70914e+07 -1354.98 3.72944e+13 3.94989e+07 14389.4 ENERGY: 10150 7213.4609 13021.6188 5833.0764 83.6507 -31366.0112 99999999.9999 0.0000 0.0000 8437.3019 99999999.9999 301.2518 99999999.9999 99999999.9999 300.8329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10200 3.34269e+13 -2.73279e+08 1851.68 -4.69634e+13 7.70921e+07 -901.546 3.72944e+13 3.94992e+07 14012.7 GPRESSURE: 10200 3.34269e+13 -2.73279e+08 1869.15 -4.69634e+13 7.7092e+07 -890.109 3.72944e+13 3.94991e+07 14063.9 PRESSAVG: 10200 3.34269e+13 -2.73279e+08 2060.29 -4.69634e+13 7.70918e+07 -885.791 3.72944e+13 3.94992e+07 14125.2 GPRESSAVG: 10200 3.34269e+13 -2.73279e+08 2057.38 -4.69634e+13 7.70918e+07 -890.223 3.72944e+13 3.94992e+07 14126.7 ENERGY: 10200 7195.8937 13067.7897 5867.3975 99.7991 -31415.0163 99999999.9999 0.0000 0.0000 8330.7173 99999999.9999 297.4463 99999999.9999 99999999.9999 300.0312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10250 3.34269e+13 -2.73279e+08 2124.42 -4.69634e+13 7.70905e+07 -753.207 3.72944e+13 3.94989e+07 15011.4 GPRESSURE: 10250 3.34269e+13 -2.73279e+08 2109.98 -4.69634e+13 7.70905e+07 -825.348 3.72944e+13 3.94989e+07 15009.5 PRESSAVG: 10250 3.34269e+13 -2.73278e+08 1734.6 -4.69634e+13 7.70913e+07 -1211.76 3.72944e+13 3.94992e+07 14226.9 GPRESSAVG: 10250 3.34269e+13 -2.73278e+08 1734.98 -4.69634e+13 7.70913e+07 -1209.7 3.72944e+13 3.94992e+07 14221.2 ENERGY: 10250 7191.5169 12976.4737 5835.3249 92.6610 -31372.5625 99999999.9999 0.0000 0.0000 8454.9431 99999999.9999 301.8817 99999999.9999 99999999.9999 299.6486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10300 3.34269e+13 -2.73278e+08 2373.63 -4.69634e+13 7.7091e+07 -1167.09 3.72944e+13 3.94996e+07 14192.4 GPRESSURE: 10300 3.34269e+13 -2.73278e+08 2349.42 -4.69634e+13 7.7091e+07 -1119.14 3.72944e+13 3.94997e+07 14210.3 PRESSAVG: 10300 3.34269e+13 -2.73279e+08 2080.96 -4.69634e+13 7.70913e+07 -1262.72 3.72944e+13 3.94986e+07 14501.2 GPRESSAVG: 10300 3.34269e+13 -2.73279e+08 2081.22 -4.69634e+13 7.70913e+07 -1259.85 3.72944e+13 3.94986e+07 14498.7 ENERGY: 10300 7116.8899 13054.2121 5837.5989 102.3013 -31379.0153 99999999.9999 0.0000 0.0000 8405.3489 99999999.9999 300.1110 99999999.9999 99999999.9999 299.9826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10350 3.34269e+13 -2.73279e+08 1254.32 -4.69634e+13 7.70913e+07 -1622.52 3.72944e+13 3.94995e+07 14551.1 GPRESSURE: 10350 3.34269e+13 -2.73279e+08 1222.13 -4.69634e+13 7.70914e+07 -1616.48 3.72944e+13 3.94995e+07 14610.9 PRESSAVG: 10350 3.34269e+13 -2.73279e+08 2123.24 -4.69634e+13 7.70916e+07 -1287.07 3.72944e+13 3.94993e+07 14254.3 GPRESSAVG: 10350 3.34269e+13 -2.73279e+08 2122.14 -4.69634e+13 7.70916e+07 -1288.23 3.72944e+13 3.94993e+07 14252.1 ENERGY: 10350 7164.7963 12980.2684 5824.2856 96.5645 -31381.2095 99999999.9999 0.0000 0.0000 8422.9795 99999999.9999 300.7405 99999999.9999 99999999.9999 299.4265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10400 3.34269e+13 -2.73279e+08 1735.46 -4.69634e+13 7.70923e+07 -1426.55 3.72944e+13 3.94988e+07 15306.2 GPRESSURE: 10400 3.34269e+13 -2.73279e+08 1765.3 -4.69634e+13 7.70923e+07 -1403.68 3.72944e+13 3.94987e+07 15254.8 PRESSAVG: 10400 3.34269e+13 -2.73279e+08 1711.33 -4.69634e+13 7.70915e+07 -1218.87 3.72944e+13 3.94993e+07 14044.4 GPRESSAVG: 10400 3.34269e+13 -2.73279e+08 1714.69 -4.69634e+13 7.70915e+07 -1216.86 3.72944e+13 3.94993e+07 14037.4 ENERGY: 10400 7223.8684 13080.5598 5832.2077 106.0694 -31398.5015 99999999.9999 0.0000 0.0000 8301.8124 99999999.9999 296.4142 99999999.9999 99999999.9999 299.7199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10450 3.34269e+13 -2.73278e+08 2153.61 -4.69634e+13 7.70926e+07 -1152.27 3.72944e+13 3.94999e+07 14545.9 GPRESSURE: 10450 3.34269e+13 -2.73278e+08 2154.52 -4.69634e+13 7.70926e+07 -1120.3 3.72944e+13 3.94999e+07 14587.8 PRESSAVG: 10450 3.34269e+13 -2.73279e+08 2005.54 -4.69634e+13 7.70916e+07 -1336.29 3.72944e+13 3.94992e+07 14364.8 GPRESSAVG: 10450 3.34269e+13 -2.73279e+08 2006.62 -4.69634e+13 7.70916e+07 -1339.76 3.72944e+13 3.94992e+07 14363.2 ENERGY: 10450 7178.1822 12980.4542 5833.5959 95.0884 -31347.1348 99999999.9999 0.0000 0.0000 8364.7684 99999999.9999 298.6621 99999999.9999 99999999.9999 298.8943 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10500 3.34269e+13 -2.73278e+08 2162.45 -4.69634e+13 7.70917e+07 -1550.5 3.72944e+13 3.94984e+07 14321.5 GPRESSURE: 10500 3.34269e+13 -2.73278e+08 2120.46 -4.69634e+13 7.70917e+07 -1510.09 3.72944e+13 3.94985e+07 14311.1 PRESSAVG: 10500 3.34269e+13 -2.73279e+08 2009.6 -4.69634e+13 7.70919e+07 -1144.09 3.72944e+13 3.94998e+07 14480.8 GPRESSAVG: 10500 3.34269e+13 -2.73279e+08 2006.74 -4.69634e+13 7.70919e+07 -1139.8 3.72944e+13 3.94998e+07 14478.9 TIMING: 10500 CPU: 393.031, 0.0331317/step Wall: 393.031, 0.0331317/step, 2.21338 hours remaining, 69954 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10500 7186.4739 12972.6369 5843.1424 104.7432 -31404.3870 99999999.9999 0.0000 0.0000 8403.0638 99999999.9999 300.0294 99999999.9999 99999999.9999 299.3360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10550 3.34269e+13 -2.73279e+08 2495.5 -4.69634e+13 7.70914e+07 -1191.33 3.72944e+13 3.94994e+07 15359.4 GPRESSURE: 10550 3.34269e+13 -2.73279e+08 2539.85 -4.69634e+13 7.70914e+07 -1226.54 3.72944e+13 3.94995e+07 15366.2 PRESSAVG: 10550 3.34269e+13 -2.73279e+08 1920.74 -4.69634e+13 7.70914e+07 -1539.94 3.72944e+13 3.9499e+07 13980.9 GPRESSAVG: 10550 3.34269e+13 -2.73279e+08 1927.28 -4.69634e+13 7.70914e+07 -1541.93 3.72944e+13 3.9499e+07 13976.2 ENERGY: 10550 7230.7180 13053.1242 5819.2320 93.7927 -31399.4350 99999999.9999 0.0000 0.0000 8361.9616 99999999.9999 298.5618 99999999.9999 99999999.9999 299.6334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10600 3.34269e+13 -2.73279e+08 2099.18 -4.69634e+13 7.7092e+07 -1407.33 3.72944e+13 3.95001e+07 13213.9 GPRESSURE: 10600 3.34269e+13 -2.73279e+08 2073.37 -4.69634e+13 7.70921e+07 -1379.73 3.72944e+13 3.95e+07 13182.2 PRESSAVG: 10600 3.34269e+13 -2.73278e+08 1847.47 -4.69634e+13 7.70912e+07 -1288.83 3.72944e+13 3.94992e+07 14108.9 GPRESSAVG: 10600 3.34269e+13 -2.73278e+08 1845.74 -4.69634e+13 7.70912e+07 -1288.04 3.72944e+13 3.94992e+07 14106.4 ENERGY: 10600 7226.3548 12941.5922 5838.4875 99.0417 -31382.9340 99999999.9999 0.0000 0.0000 8442.7397 99999999.9999 301.4460 99999999.9999 99999999.9999 300.5881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10650 3.34269e+13 -2.73279e+08 1704.04 -4.69634e+13 7.70917e+07 -1533.95 3.72944e+13 3.94974e+07 13989.3 GPRESSURE: 10650 3.34269e+13 -2.73279e+08 1716.65 -4.69634e+13 7.70917e+07 -1515.02 3.72944e+13 3.94974e+07 14044.7 PRESSAVG: 10650 3.34269e+13 -2.73279e+08 1921.05 -4.69634e+13 7.70914e+07 -1115.64 3.72944e+13 3.94991e+07 14249.1 GPRESSAVG: 10650 3.34269e+13 -2.73279e+08 1921.26 -4.69634e+13 7.70914e+07 -1118.59 3.72944e+13 3.94991e+07 14246.4 ENERGY: 10650 7214.4214 13009.3885 5810.2226 98.3004 -31391.8974 99999999.9999 0.0000 0.0000 8425.1545 99999999.9999 300.8181 99999999.9999 99999999.9999 300.0770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10700 3.34269e+13 -2.73279e+08 1688.15 -4.69634e+13 7.70918e+07 -1794.5 3.72944e+13 3.94993e+07 14209.4 GPRESSURE: 10700 3.34269e+13 -2.73279e+08 1683.38 -4.69634e+13 7.70918e+07 -1735.27 3.72944e+13 3.94993e+07 14194.6 PRESSAVG: 10700 3.34269e+13 -2.73279e+08 1947.83 -4.69634e+13 7.70915e+07 -1421.27 3.72944e+13 3.94987e+07 14385.5 GPRESSAVG: 10700 3.34269e+13 -2.73279e+08 1948.32 -4.69634e+13 7.70915e+07 -1416.07 3.72944e+13 3.94987e+07 14382.6 ENERGY: 10700 7236.8618 13032.7026 5884.6633 99.6369 -31387.9492 99999999.9999 0.0000 0.0000 8415.8647 99999999.9999 300.4864 99999999.9999 99999999.9999 299.7772 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10750 3.34269e+13 -2.73279e+08 2100.86 -4.69634e+13 7.70914e+07 -1307.43 3.72944e+13 3.94998e+07 13778.8 GPRESSURE: 10750 3.34269e+13 -2.73279e+08 2088.93 -4.69634e+13 7.70914e+07 -1307.18 3.72944e+13 3.94997e+07 13732.6 PRESSAVG: 10750 3.34269e+13 -2.73278e+08 1738.21 -4.69634e+13 7.70917e+07 -1261.96 3.72944e+13 3.94993e+07 14445.5 GPRESSAVG: 10750 3.34269e+13 -2.73278e+08 1736.77 -4.69634e+13 7.70917e+07 -1264.76 3.72944e+13 3.94993e+07 14437.4 ENERGY: 10750 7151.0701 12981.1212 5835.6089 99.8476 -31361.2756 99999999.9999 0.0000 0.0000 8447.0616 99999999.9999 301.6003 99999999.9999 99999999.9999 300.7323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10800 3.34269e+13 -2.73278e+08 2144.2 -4.69634e+13 7.70909e+07 -1637.45 3.72944e+13 3.94986e+07 14308.6 GPRESSURE: 10800 3.34269e+13 -2.73279e+08 2103.74 -4.69634e+13 7.70909e+07 -1606.31 3.72944e+13 3.94986e+07 14350 PRESSAVG: 10800 3.34269e+13 -2.73279e+08 1893.9 -4.69634e+13 7.70916e+07 -1242.27 3.72944e+13 3.94993e+07 14098.4 GPRESSAVG: 10800 3.34269e+13 -2.73279e+08 1894.73 -4.69634e+13 7.70916e+07 -1243.82 3.72944e+13 3.94993e+07 14097.7 ENERGY: 10800 7169.6329 13032.3225 5845.3880 104.1053 -31403.5844 99999999.9999 0.0000 0.0000 8383.1926 99999999.9999 299.3199 99999999.9999 99999999.9999 300.3423 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10850 3.34269e+13 -2.73279e+08 2028.62 -4.69634e+13 7.70924e+07 -791.325 3.72944e+13 3.94991e+07 14279 GPRESSURE: 10850 3.34269e+13 -2.73279e+08 2025.31 -4.69634e+13 7.70924e+07 -823.245 3.72944e+13 3.94993e+07 14321.9 PRESSAVG: 10850 3.34269e+13 -2.73279e+08 1878.42 -4.69634e+13 7.70916e+07 -1001.06 3.72944e+13 3.94997e+07 14300.4 GPRESSAVG: 10850 3.34269e+13 -2.73279e+08 1877.07 -4.69634e+13 7.70916e+07 -1000.56 3.72944e+13 3.94997e+07 14296.6 ENERGY: 10850 7184.0866 12974.0691 5851.3424 89.3241 -31365.0669 99999999.9999 0.0000 0.0000 8473.9635 99999999.9999 302.5608 99999999.9999 99999999.9999 300.4827 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10900 3.34269e+13 -2.73278e+08 1980.59 -4.69634e+13 7.70911e+07 -1255.38 3.72944e+13 3.95012e+07 14886.9 GPRESSURE: 10900 3.34269e+13 -2.73278e+08 1966.14 -4.69634e+13 7.70911e+07 -1195.84 3.72944e+13 3.95011e+07 14884.6 PRESSAVG: 10900 3.34269e+13 -2.73279e+08 1726.65 -4.69634e+13 7.70918e+07 -1165.98 3.72944e+13 3.94993e+07 14149.8 GPRESSAVG: 10900 3.34269e+13 -2.73279e+08 1727.24 -4.69634e+13 7.70918e+07 -1165.45 3.72944e+13 3.94993e+07 14145.9 ENERGY: 10900 7221.3029 13108.1169 5883.4382 98.0676 -31394.9741 99999999.9999 0.0000 0.0000 8365.4936 99999999.9999 298.6879 99999999.9999 99999999.9999 300.3918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 10950 3.34269e+13 -2.73279e+08 1903.41 -4.69634e+13 7.70917e+07 -555.333 3.72944e+13 3.95005e+07 14706.5 GPRESSURE: 10950 3.34269e+13 -2.73279e+08 1951.84 -4.69634e+13 7.70915e+07 -572.841 3.72944e+13 3.95006e+07 14799.8 PRESSAVG: 10950 3.34269e+13 -2.73279e+08 1865.57 -4.69634e+13 7.70916e+07 -1265.8 3.72944e+13 3.94994e+07 14362.5 GPRESSAVG: 10950 3.34269e+13 -2.73279e+08 1864.81 -4.69634e+13 7.70916e+07 -1270.52 3.72944e+13 3.94994e+07 14361.6 ENERGY: 10950 7232.8139 12993.2344 5853.0662 98.1900 -31410.2720 99999999.9999 0.0000 0.0000 8493.6279 99999999.9999 303.2629 99999999.9999 99999999.9999 300.7284 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 3.34269e+13 -2.73279e+08 1368.79 -4.69634e+13 7.70914e+07 -1400.07 3.72944e+13 3.94987e+07 14323.8 GPRESSURE: 11000 3.34269e+13 -2.73279e+08 1386.49 -4.69634e+13 7.70914e+07 -1351.2 3.72944e+13 3.94988e+07 14268.1 PRESSAVG: 11000 3.34269e+13 -2.73279e+08 1924.87 -4.69634e+13 7.70915e+07 -1214.88 3.72944e+13 3.94987e+07 14161.8 GPRESSAVG: 11000 3.34269e+13 -2.73279e+08 1924.88 -4.69634e+13 7.70915e+07 -1210.22 3.72944e+13 3.94987e+07 14159 TIMING: 11000 CPU: 409.622, 0.0331826/step Wall: 409.622, 0.0331826/step, 2.21217 hours remaining, 70063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 7227.3178 13012.3289 5819.0496 87.5756 -31381.4600 99999999.9999 0.0000 0.0000 8528.6072 99999999.9999 304.5119 99999999.9999 99999999.9999 301.0201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 PRESSURE: 11050 3.34269e+13 -2.73279e+08 2320.39 -4.69634e+13 7.70915e+07 -1123.14 3.72944e+13 3.9501e+07 14375.1 GPRESSURE: 11050 3.34269e+13 -2.73279e+08 2329.78 -4.69634e+13 7.70916e+07 -1131.74 3.72944e+13 3.9501e+07 14386.6 PRESSAVG: 11050 3.34269e+13 -2.73279e+08 2178.23 -4.69634e+13 7.70915e+07 -1373.7 3.72944e+13 3.94995e+07 14355.1 GPRESSAVG: 11050 3.34269e+13 -2.73279e+08 2176.9 -4.69634e+13 7.70915e+07 -1372.99 3.72944e+13 3.94995e+07 14351.2 ENERGY: 11050 7207.9650 13092.1829 5837.3259 92.7068 -31389.9604 99999999.9999 0.0000 0.0000 8406.6916 99999999.9999 300.1589 99999999.9999 99999999.9999 301.0082 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11100 3.34269e+13 -2.73279e+08 1805.72 -4.69634e+13 7.70911e+07 -1020.47 3.72944e+13 3.94991e+07 14085.8 GPRESSURE: 11100 3.34269e+13 -2.73279e+08 1839.32 -4.69634e+13 7.70911e+07 -1001.54 3.72944e+13 3.94991e+07 14038.4 PRESSAVG: 11100 3.34269e+13 -2.73278e+08 1808.19 -4.69634e+13 7.7091e+07 -1432.84 3.72944e+13 3.94995e+07 14228.5 GPRESSAVG: 11100 3.34269e+13 -2.73278e+08 1810.95 -4.69634e+13 7.7091e+07 -1435.1 3.72944e+13 3.94995e+07 14222.6 ENERGY: 11100 7200.2170 12961.0922 5857.0901 110.2328 -31369.9157 99999999.9999 0.0000 0.0000 8526.9511 99999999.9999 304.4527 99999999.9999 99999999.9999 301.5295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11150 3.34269e+13 -2.73278e+08 2463.52 -4.69634e+13 7.70917e+07 -1335.57 3.72944e+13 3.9499e+07 13332.2 GPRESSURE: 11150 3.34269e+13 -2.73278e+08 2465.7 -4.69634e+13 7.70917e+07 -1329.41 3.72944e+13 3.9499e+07 13319.5 PRESSAVG: 11150 3.34269e+13 -2.73278e+08 2223.98 -4.69634e+13 7.70917e+07 -1296.41 3.72944e+13 3.94993e+07 14265.5 GPRESSAVG: 11150 3.34269e+13 -2.73278e+08 2223.27 -4.69634e+13 7.70917e+07 -1298.73 3.72944e+13 3.94993e+07 14263.5 ENERGY: 11150 7198.7767 13091.4066 5852.3376 104.6097 -31405.1501 99999999.9999 0.0000 0.0000 8501.1473 99999999.9999 303.5314 99999999.9999 99999999.9999 301.7164 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11200 3.34269e+13 -2.73279e+08 1888.59 -4.69634e+13 7.70907e+07 -841.782 3.72944e+13 3.94988e+07 14895.4 GPRESSURE: 11200 3.34269e+13 -2.73278e+08 1890.03 -4.69634e+13 7.70907e+07 -841.85 3.72944e+13 3.94987e+07 14844.6 PRESSAVG: 11200 3.34269e+13 -2.73278e+08 1764.06 -4.69634e+13 7.70913e+07 -1285.63 3.72944e+13 3.94993e+07 14166.5 GPRESSAVG: 11200 3.34269e+13 -2.73278e+08 1766.49 -4.69634e+13 7.70913e+07 -1282.83 3.72944e+13 3.94992e+07 14164.7 ENERGY: 11200 7195.4984 13152.7611 5836.5572 110.8640 -31404.5881 99999999.9999 0.0000 0.0000 8456.7979 99999999.9999 301.9479 99999999.9999 99999999.9999 302.7893 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11250 3.34269e+13 -2.7328e+08 1977.34 -4.69634e+13 7.70915e+07 -1327.68 3.72944e+13 3.94979e+07 14219.6 GPRESSURE: 11250 3.34269e+13 -2.7328e+08 2009.3 -4.69634e+13 7.70914e+07 -1333.57 3.72944e+13 3.94979e+07 14228 PRESSAVG: 11250 3.34269e+13 -2.73279e+08 1878.77 -4.69634e+13 7.70919e+07 -1304.62 3.72944e+13 3.94987e+07 14628.7 GPRESSAVG: 11250 3.34269e+13 -2.73279e+08 1876.56 -4.69634e+13 7.70919e+07 -1304.77 3.72944e+13 3.94987e+07 14623.2 ENERGY: 11250 7176.7027 13031.9008 5833.6683 109.5290 -31383.3208 99999999.9999 0.0000 0.0000 8552.5207 99999999.9999 305.3657 99999999.9999 99999999.9999 303.7303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11300 3.34269e+13 -2.73279e+08 2197.66 -4.69634e+13 7.70922e+07 -437.744 3.72944e+13 3.95001e+07 14292.9 GPRESSURE: 11300 3.34269e+13 -2.73279e+08 2187.65 -4.69634e+13 7.70921e+07 -482.281 3.72944e+13 3.95001e+07 14269.1 PRESSAVG: 11300 3.34269e+13 -2.73279e+08 1897.43 -4.69634e+13 7.70913e+07 -1211.03 3.72944e+13 3.94991e+07 14339.9 GPRESSAVG: 11300 3.34269e+13 -2.73279e+08 1893.18 -4.69634e+13 7.70913e+07 -1212.28 3.72944e+13 3.94991e+07 14337.7 ENERGY: 11300 7179.6126 13047.5030 5825.6284 90.5932 -31366.7449 99999999.9999 0.0000 0.0000 8481.6303 99999999.9999 302.8346 99999999.9999 99999999.9999 302.2379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11350 3.34269e+13 -2.73278e+08 1903.93 -4.69634e+13 7.70927e+07 -999.262 3.72944e+13 3.94989e+07 14600.7 GPRESSURE: 11350 3.34269e+13 -2.73279e+08 1911.64 -4.69634e+13 7.70926e+07 -948.558 3.72944e+13 3.94988e+07 14627.5 PRESSAVG: 11350 3.34269e+13 -2.73278e+08 1598.36 -4.69634e+13 7.70917e+07 -1222.54 3.72944e+13 3.94991e+07 14354.4 GPRESSAVG: 11350 3.34269e+13 -2.73278e+08 1600.68 -4.69634e+13 7.70917e+07 -1223.48 3.72944e+13 3.94991e+07 14349.2 ENERGY: 11350 7225.2350 12996.4127 5872.1768 92.5810 -31352.9782 99999999.9999 0.0000 0.0000 8401.2255 99999999.9999 299.9637 99999999.9999 99999999.9999 300.5559 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11400 3.34269e+13 -2.73278e+08 2057.85 -4.69634e+13 7.7091e+07 -1713.15 3.72944e+13 3.94998e+07 14055.8 GPRESSURE: 11400 3.34269e+13 -2.73278e+08 2005.16 -4.69634e+13 7.7091e+07 -1653.76 3.72944e+13 3.94999e+07 14062.9 PRESSAVG: 11400 3.34269e+13 -2.73279e+08 2136.44 -4.69634e+13 7.70918e+07 -1282.96 3.72944e+13 3.94996e+07 14412 GPRESSAVG: 11400 3.34269e+13 -2.73279e+08 2135.88 -4.69634e+13 7.70918e+07 -1284.52 3.72944e+13 3.94996e+07 14409.1 ENERGY: 11400 7188.2608 13011.5033 5848.2364 101.6158 -31378.6897 99999999.9999 0.0000 0.0000 8357.1924 99999999.9999 298.3916 99999999.9999 99999999.9999 299.4507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11450 3.34269e+13 -2.73279e+08 2506.58 -4.69634e+13 7.70909e+07 -918.852 3.72944e+13 3.95002e+07 14206.2 GPRESSURE: 11450 3.34269e+13 -2.73279e+08 2527.98 -4.69634e+13 7.70909e+07 -902 3.72944e+13 3.95002e+07 14215.5 PRESSAVG: 11450 3.34269e+13 -2.73279e+08 1940.68 -4.69634e+13 7.70915e+07 -1200.96 3.72944e+13 3.94993e+07 14332.6 GPRESSAVG: 11450 3.34269e+13 -2.73279e+08 1940.81 -4.69634e+13 7.70915e+07 -1199.7 3.72944e+13 3.94993e+07 14327 ENERGY: 11450 7210.6775 12986.0027 5798.9231 102.9700 -31363.4195 99999999.9999 0.0000 0.0000 8360.1009 99999999.9999 298.4954 99999999.9999 99999999.9999 299.1731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11500 3.34269e+13 -2.73279e+08 2478.22 -4.69634e+13 7.70912e+07 -899.94 3.72944e+13 3.94994e+07 14066.8 GPRESSURE: 11500 3.34269e+13 -2.73279e+08 2417.28 -4.69634e+13 7.70913e+07 -964.882 3.72944e+13 3.94993e+07 14091.1 PRESSAVG: 11500 3.34269e+13 -2.73279e+08 1953.78 -4.69634e+13 7.70913e+07 -1053.54 3.72944e+13 3.94991e+07 14187.2 GPRESSAVG: 11500 3.34269e+13 -2.73279e+08 1950.24 -4.69634e+13 7.70913e+07 -1052.89 3.72944e+13 3.94991e+07 14183.3 TIMING: 11500 CPU: 426.224, 0.0332045/step Wall: 426.224, 0.0332045/step, 2.20902 hours remaining, 69942 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11500 7192.0119 13053.9013 5847.9652 93.8460 -31392.4968 99999999.9999 0.0000 0.0000 8350.1536 99999999.9999 298.1402 99999999.9999 99999999.9999 299.3997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11550 3.34269e+13 -2.73279e+08 2235.21 -4.69634e+13 7.70918e+07 -805.32 3.72944e+13 3.94981e+07 14615.2 GPRESSURE: 11550 3.34269e+13 -2.73279e+08 2254.24 -4.69634e+13 7.70918e+07 -763.282 3.72944e+13 3.94982e+07 14664.8 PRESSAVG: 11550 3.34269e+13 -2.73279e+08 1855.38 -4.69634e+13 7.70915e+07 -1382.77 3.72944e+13 3.94991e+07 14124.8 GPRESSAVG: 11550 3.34269e+13 -2.73279e+08 1856.97 -4.69634e+13 7.70915e+07 -1380.38 3.72944e+13 3.94991e+07 14122.1 ENERGY: 11550 7182.9831 13014.3327 5862.2839 94.9097 -31396.2048 99999999.9999 0.0000 0.0000 8386.4202 99999999.9999 299.4351 99999999.9999 99999999.9999 299.6134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11600 3.34269e+13 -2.73278e+08 1933.64 -4.69634e+13 7.70909e+07 -1173.21 3.72944e+13 3.95001e+07 14711.6 GPRESSURE: 11600 3.34269e+13 -2.73278e+08 1911.71 -4.69634e+13 7.7091e+07 -1209.77 3.72944e+13 3.95001e+07 14661.9 PRESSAVG: 11600 3.34269e+13 -2.73279e+08 1829.46 -4.69634e+13 7.70915e+07 -1116.91 3.72944e+13 3.94994e+07 14203.9 GPRESSAVG: 11600 3.34269e+13 -2.73279e+08 1831.59 -4.69634e+13 7.70915e+07 -1116.66 3.72944e+13 3.94994e+07 14199.4 ENERGY: 11600 7248.0888 12968.6793 5877.7746 96.3150 -31355.8494 99999999.9999 0.0000 0.0000 8367.3920 99999999.9999 298.7557 99999999.9999 99999999.9999 298.9547 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11650 3.34269e+13 -2.73278e+08 1626.52 -4.69634e+13 7.70905e+07 -1553.1 3.72944e+13 3.94985e+07 15525.7 GPRESSURE: 11650 3.34269e+13 -2.73278e+08 1593.94 -4.69634e+13 7.70906e+07 -1595.14 3.72944e+13 3.94985e+07 15521.2 PRESSAVG: 11650 3.34269e+13 -2.73278e+08 1848.44 -4.69634e+13 7.70913e+07 -1413.15 3.72944e+13 3.94995e+07 14284.7 GPRESSAVG: 11650 3.34269e+13 -2.73278e+08 1845.84 -4.69634e+13 7.70913e+07 -1414.93 3.72944e+13 3.94995e+07 14280.6 ENERGY: 11650 7209.4950 13066.0149 5843.2306 100.3251 -31367.3228 99999999.9999 0.0000 0.0000 8426.1858 99999999.9999 300.8549 99999999.9999 99999999.9999 299.3442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11700 3.34269e+13 -2.73279e+08 1089.65 -4.69634e+13 7.70913e+07 -740.297 3.72944e+13 3.94987e+07 13842.2 GPRESSURE: 11700 3.34269e+13 -2.73279e+08 1130.83 -4.69634e+13 7.70913e+07 -768.192 3.72944e+13 3.94988e+07 13830.7 PRESSAVG: 11700 3.34269e+13 -2.73279e+08 1895.36 -4.69634e+13 7.70913e+07 -1235.41 3.72944e+13 3.94992e+07 14453.5 GPRESSAVG: 11700 3.34269e+13 -2.73279e+08 1897.52 -4.69634e+13 7.70913e+07 -1240.28 3.72944e+13 3.94992e+07 14447.7 ENERGY: 11700 7134.2979 13023.9657 5850.5670 102.9105 -31401.0065 99999999.9999 0.0000 0.0000 8440.6617 99999999.9999 301.3718 99999999.9999 99999999.9999 299.8014 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11750 3.34269e+13 -2.73279e+08 1548.1 -4.69634e+13 7.70914e+07 -1302.87 3.72944e+13 3.95001e+07 13463.1 GPRESSURE: 11750 3.34269e+13 -2.73279e+08 1477.07 -4.69634e+13 7.70914e+07 -1285.41 3.72944e+13 3.95001e+07 13503.1 PRESSAVG: 11750 3.34269e+13 -2.73279e+08 1638.58 -4.69634e+13 7.70916e+07 -1249.08 3.72944e+13 3.94991e+07 14095.4 GPRESSAVG: 11750 3.34269e+13 -2.73279e+08 1638.1 -4.69634e+13 7.70916e+07 -1244.77 3.72944e+13 3.94991e+07 14093.3 ENERGY: 11750 7195.6700 12943.8974 5801.1577 99.1620 -31402.4156 99999999.9999 0.0000 0.0000 8459.6987 99999999.9999 302.0515 99999999.9999 99999999.9999 299.2909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11800 3.34269e+13 -2.73278e+08 2858.55 -4.69634e+13 7.70912e+07 -1372.76 3.72944e+13 3.94997e+07 13971.3 GPRESSURE: 11800 3.34269e+13 -2.73278e+08 2834.67 -4.69634e+13 7.70912e+07 -1332.7 3.72944e+13 3.94997e+07 13917.7 PRESSAVG: 11800 3.34269e+13 -2.73278e+08 2016.19 -4.69634e+13 7.70914e+07 -1264.11 3.72944e+13 3.94997e+07 14133.5 GPRESSAVG: 11800 3.34269e+13 -2.73278e+08 2016.86 -4.69634e+13 7.70914e+07 -1263.14 3.72944e+13 3.94997e+07 14131.7 ENERGY: 11800 7222.2122 13046.2714 5821.4053 95.8259 -31370.4269 99999999.9999 0.0000 0.0000 8374.8784 99999999.9999 299.0230 99999999.9999 99999999.9999 299.8247 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11850 3.34269e+13 -2.73279e+08 1390.67 -4.69634e+13 7.70927e+07 -1541.64 3.72944e+13 3.95e+07 14525.8 GPRESSURE: 11850 3.34269e+13 -2.73279e+08 1354.19 -4.69634e+13 7.70927e+07 -1566.28 3.72944e+13 3.94999e+07 14529.5 PRESSAVG: 11850 3.34269e+13 -2.73279e+08 2028.05 -4.69634e+13 7.70919e+07 -1205.42 3.72944e+13 3.94993e+07 14532.8 GPRESSAVG: 11850 3.34269e+13 -2.73279e+08 2025.96 -4.69634e+13 7.70919e+07 -1209.52 3.72944e+13 3.94993e+07 14529.5 ENERGY: 11850 7260.4504 12940.0258 5818.1898 104.2581 -31360.8915 99999999.9999 0.0000 0.0000 8364.7574 99999999.9999 298.6617 99999999.9999 99999999.9999 299.4936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11900 3.34269e+13 -2.73279e+08 2155 -4.69634e+13 7.70936e+07 -1104.48 3.72944e+13 3.94992e+07 14277.7 GPRESSURE: 11900 3.34269e+13 -2.73279e+08 2109.09 -4.69634e+13 7.70937e+07 -1098.48 3.72944e+13 3.94992e+07 14285.7 PRESSAVG: 11900 3.34269e+13 -2.73279e+08 1674.91 -4.69634e+13 7.7092e+07 -1319.23 3.72944e+13 3.94995e+07 14547.5 GPRESSAVG: 11900 3.34269e+13 -2.73279e+08 1676.3 -4.69634e+13 7.7092e+07 -1316.49 3.72944e+13 3.94995e+07 14543.3 ENERGY: 11900 7190.0546 13058.7238 5854.5460 103.6522 -31365.3842 99999999.9999 0.0000 0.0000 8250.3402 99999999.9999 294.5764 99999999.9999 99999999.9999 297.7799 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 11950 3.34269e+13 -2.73278e+08 1500.98 -4.69634e+13 7.70915e+07 -1388.78 3.72944e+13 3.94985e+07 15148 GPRESSURE: 11950 3.34269e+13 -2.73278e+08 1554.29 -4.69634e+13 7.70915e+07 -1414.9 3.72944e+13 3.94985e+07 15123.7 PRESSAVG: 11950 3.34269e+13 -2.73278e+08 2054.46 -4.69634e+13 7.70915e+07 -1227.75 3.72944e+13 3.94989e+07 13979.7 GPRESSAVG: 11950 3.34269e+13 -2.73278e+08 2053.45 -4.69634e+13 7.70915e+07 -1225.93 3.72944e+13 3.94989e+07 13977.8 ENERGY: 11950 7192.9043 13036.0406 5835.9021 81.0904 -31382.9816 99999999.9999 0.0000 0.0000 8433.6292 99999999.9999 301.1207 99999999.9999 99999999.9999 297.6980 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12000 3.34269e+13 -2.73279e+08 2345.92 -4.69634e+13 7.70911e+07 -1218.69 3.72944e+13 3.94975e+07 13777 GPRESSURE: 12000 3.34269e+13 -2.73279e+08 2289.72 -4.69634e+13 7.70912e+07 -1202.97 3.72944e+13 3.94976e+07 13715.1 PRESSAVG: 12000 3.34269e+13 -2.73278e+08 1715.27 -4.69634e+13 7.70913e+07 -1342.74 3.72944e+13 3.94995e+07 14385.9 GPRESSAVG: 12000 3.34269e+13 -2.73278e+08 1717.29 -4.69634e+13 7.70913e+07 -1343.05 3.72944e+13 3.94995e+07 14381.3 TIMING: 12000 CPU: 442.809, 0.03317/step Wall: 442.809, 0.03317/step, 2.20212 hours remaining, 69997 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 7206.9958 13006.8734 5795.5649 92.1243 -31409.8270 99999999.9999 0.0000 0.0000 8463.0498 99999999.9999 302.1712 99999999.9999 99999999.9999 299.6410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 PRESSURE: 12050 3.34269e+13 -2.73279e+08 2218.34 -4.69634e+13 7.70917e+07 -1505.96 3.72944e+13 3.94992e+07 13254.1 GPRESSURE: 12050 3.34269e+13 -2.73279e+08 2216.43 -4.69634e+13 7.70917e+07 -1501.88 3.72944e+13 3.94992e+07 13189.1 PRESSAVG: 12050 3.34269e+13 -2.73279e+08 1902.04 -4.69634e+13 7.70919e+07 -1239.47 3.72944e+13 3.9499e+07 14045 GPRESSAVG: 12050 3.34269e+13 -2.73279e+08 1898.73 -4.69634e+13 7.70919e+07 -1241.61 3.72944e+13 3.9499e+07 14042.1 ENERGY: 12050 7228.7716 13078.0566 5821.0602 92.6406 -31385.7264 99999999.9999 0.0000 0.0000 8371.0987 99999999.9999 298.8881 99999999.9999 99999999.9999 300.6635 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12100 3.34269e+13 -2.73278e+08 1731.35 -4.69634e+13 7.70915e+07 -1644.67 3.72944e+13 3.94986e+07 14254.5 GPRESSURE: 12100 3.34269e+13 -2.73278e+08 1725.28 -4.69634e+13 7.70915e+07 -1567.3 3.72944e+13 3.94986e+07 14301.3 PRESSAVG: 12100 3.34269e+13 -2.73279e+08 1926.23 -4.69634e+13 7.70918e+07 -1124.18 3.72944e+13 3.94995e+07 13978.7 GPRESSAVG: 12100 3.34269e+13 -2.73279e+08 1928.2 -4.69634e+13 7.70918e+07 -1118.43 3.72944e+13 3.94995e+07 13975.4 ENERGY: 12100 7206.9133 12960.4115 5834.1149 95.1764 -31395.0074 99999999.9999 0.0000 0.0000 8435.4168 99999999.9999 301.1845 99999999.9999 99999999.9999 299.5940 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12150 3.34269e+13 -2.73279e+08 1807.17 -4.69634e+13 7.70913e+07 -1798.04 3.72944e+13 3.95006e+07 14214.2 GPRESSURE: 12150 3.34269e+13 -2.73279e+08 1850.98 -4.69634e+13 7.70913e+07 -1735.61 3.72944e+13 3.95006e+07 14260.7 PRESSAVG: 12150 3.34269e+13 -2.73278e+08 2003.28 -4.69634e+13 7.70917e+07 -1435.76 3.72944e+13 3.94996e+07 14268.6 GPRESSAVG: 12150 3.34269e+13 -2.73278e+08 2004.8 -4.69634e+13 7.70917e+07 -1441.7 3.72944e+13 3.94996e+07 14269.3 ENERGY: 12150 7194.9911 13013.1074 5810.5067 99.3610 -31371.3970 99999999.9999 0.0000 0.0000 8350.2552 99999999.9999 298.1439 99999999.9999 99999999.9999 299.9593 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12200 3.34269e+13 -2.73279e+08 1593 -4.69634e+13 7.70914e+07 -1740.04 3.72944e+13 3.95007e+07 14119.1 GPRESSURE: 12200 3.34269e+13 -2.73279e+08 1597.32 -4.69634e+13 7.70914e+07 -1741.59 3.72944e+13 3.95007e+07 14064.3 PRESSAVG: 12200 3.34269e+13 -2.73279e+08 2004.58 -4.69634e+13 7.70914e+07 -1197.73 3.72944e+13 3.9499e+07 14532.3 GPRESSAVG: 12200 3.34269e+13 -2.73279e+08 2003.13 -4.69634e+13 7.70914e+07 -1195.65 3.72944e+13 3.9499e+07 14525 ENERGY: 12200 7234.5822 13017.8361 5820.2375 109.6163 -31393.9358 99999999.9999 0.0000 0.0000 8365.7961 99999999.9999 298.6987 99999999.9999 99999999.9999 298.0636 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12250 3.34269e+13 -2.73279e+08 2545.55 -4.69634e+13 7.70909e+07 -1518.55 3.72944e+13 3.94988e+07 14480.1 GPRESSURE: 12250 3.34269e+13 -2.73279e+08 2526.84 -4.69634e+13 7.70909e+07 -1487.41 3.72944e+13 3.94988e+07 14490.1 PRESSAVG: 12250 3.34269e+13 -2.73279e+08 1860.67 -4.69634e+13 7.7091e+07 -1467.62 3.72944e+13 3.94991e+07 14306.8 GPRESSAVG: 12250 3.34269e+13 -2.73279e+08 1860.62 -4.69634e+13 7.70909e+07 -1467.11 3.72944e+13 3.94991e+07 14305.2 ENERGY: 12250 7183.2543 12962.8894 5872.2687 103.4621 -31359.4829 99999999.9999 0.0000 0.0000 8299.6730 99999999.9999 296.3378 99999999.9999 99999999.9999 297.9469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12300 3.34269e+13 -2.73278e+08 2114.31 -4.69634e+13 7.70917e+07 -1893.48 3.72944e+13 3.94997e+07 14515.2 GPRESSURE: 12300 3.34269e+13 -2.73279e+08 2135.56 -4.69634e+13 7.70917e+07 -1903.93 3.72944e+13 3.94997e+07 14489.2 PRESSAVG: 12300 3.34269e+13 -2.73279e+08 2114.71 -4.69634e+13 7.70917e+07 -1380.49 3.72944e+13 3.94994e+07 14156.2 GPRESSAVG: 12300 3.34269e+13 -2.73279e+08 2115.59 -4.69634e+13 7.70917e+07 -1383.66 3.72944e+13 3.94994e+07 14153.8 ENERGY: 12300 7206.4593 12957.1897 5888.9747 92.1832 -31362.2705 99999999.9999 0.0000 0.0000 8281.4926 99999999.9999 295.6887 99999999.9999 99999999.9999 296.9988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12350 3.34269e+13 -2.73278e+08 1443.18 -4.69634e+13 7.70916e+07 -1115.52 3.72944e+13 3.94976e+07 15679.9 GPRESSURE: 12350 3.34269e+13 -2.73278e+08 1480.82 -4.69634e+13 7.70916e+07 -1067.16 3.72944e+13 3.94976e+07 15699.2 PRESSAVG: 12350 3.34269e+13 -2.73279e+08 1518.44 -4.69634e+13 7.70915e+07 -1501.32 3.72944e+13 3.9499e+07 14196.7 GPRESSAVG: 12350 3.34269e+13 -2.73279e+08 1519.01 -4.69634e+13 7.70915e+07 -1497.16 3.72944e+13 3.9499e+07 14193.1 ENERGY: 12350 7173.1546 12873.6197 5822.1747 100.2899 -31400.9020 99999999.9999 0.0000 0.0000 8426.1838 99999999.9999 300.8549 99999999.9999 99999999.9999 297.2921 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 482.103 LOAD: AVG 2.97977 MAX 3.14554 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.965453 LDB: TIME 482.105 LOAD: AVG 2.97977 MAX 3.03601 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.965453 PRESSURE: 12400 3.34269e+13 -2.73279e+08 2638.36 -4.69634e+13 7.70918e+07 -627.491 3.72944e+13 3.94985e+07 14406.9 GPRESSURE: 12400 3.34269e+13 -2.73279e+08 2708.4 -4.69634e+13 7.70919e+07 -578.01 3.72944e+13 3.94985e+07 14389.9 PRESSAVG: 12400 3.34269e+13 -2.73278e+08 1972.72 -4.69634e+13 7.70916e+07 -1170.43 3.72944e+13 3.94995e+07 14481.7 GPRESSAVG: 12400 3.34269e+13 -2.73278e+08 1974.06 -4.69634e+13 7.70916e+07 -1172.98 3.72944e+13 3.94995e+07 14480.2 ENERGY: 12400 7197.4440 12973.5685 5792.7806 98.0225 -31378.8750 99999999.9999 0.0000 0.0000 8363.5523 99999999.9999 298.6186 99999999.9999 99999999.9999 297.2305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12450 3.34269e+13 -2.73279e+08 1437.24 -4.69634e+13 7.70919e+07 -497.512 3.72944e+13 3.94993e+07 15019.6 GPRESSURE: 12450 3.34269e+13 -2.73279e+08 1466.5 -4.69634e+13 7.7092e+07 -494.007 3.72944e+13 3.94994e+07 14979 PRESSAVG: 12450 3.34269e+13 -2.73279e+08 1801.94 -4.69634e+13 7.70918e+07 -1263.14 3.72944e+13 3.94991e+07 14236 GPRESSAVG: 12450 3.34269e+13 -2.73279e+08 1800.88 -4.69634e+13 7.70918e+07 -1259.84 3.72944e+13 3.94991e+07 14231.7 ENERGY: 12450 7215.7467 12997.7130 5832.4220 100.1064 -31396.4408 99999999.9999 0.0000 0.0000 8260.0203 99999999.9999 294.9220 99999999.9999 99999999.9999 296.3609 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12500 3.34269e+13 -2.73278e+08 2367.6 -4.69634e+13 7.70921e+07 -1285.66 3.72944e+13 3.94982e+07 12798.2 GPRESSURE: 12500 3.34269e+13 -2.73278e+08 2373.42 -4.69634e+13 7.70921e+07 -1263.4 3.72944e+13 3.94982e+07 12841.8 PRESSAVG: 12500 3.34269e+13 -2.73278e+08 2179.66 -4.69634e+13 7.70917e+07 -1233.01 3.72944e+13 3.9499e+07 14139.2 GPRESSAVG: 12500 3.34269e+13 -2.73278e+08 2179.79 -4.69634e+13 7.70917e+07 -1237.15 3.72944e+13 3.9499e+07 14135.1 TIMING: 12500 CPU: 459.432, 0.0332454/step Wall: 459.432, 0.0332454/step, 2.20251 hours remaining, 70034 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12500 7238.5369 12988.3766 5836.5848 97.3322 -31414.0027 99999999.9999 0.0000 0.0000 8270.1688 99999999.9999 295.2844 99999999.9999 99999999.9999 296.5292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12550 3.34269e+13 -2.73279e+08 2118.1 -4.69634e+13 7.70925e+07 -1185.06 3.72944e+13 3.95007e+07 12995.9 GPRESSURE: 12550 3.34269e+13 -2.73279e+08 2160.97 -4.69634e+13 7.70925e+07 -1163.56 3.72944e+13 3.95007e+07 12971.3 PRESSAVG: 12550 3.34269e+13 -2.73279e+08 1934.78 -4.69634e+13 7.70917e+07 -1092.19 3.72944e+13 3.94992e+07 14365 GPRESSAVG: 12550 3.34269e+13 -2.73279e+08 1935.8 -4.69634e+13 7.70917e+07 -1092.13 3.72944e+13 3.94992e+07 14361.4 ENERGY: 12550 7167.6980 12990.2586 5858.8829 102.0375 -31406.3053 99999999.9999 0.0000 0.0000 8269.3002 99999999.9999 295.2534 99999999.9999 99999999.9999 296.4671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12600 3.34269e+13 -2.73279e+08 2103.13 -4.69634e+13 7.70911e+07 -952.984 3.72944e+13 3.95001e+07 14261.5 GPRESSURE: 12600 3.34269e+13 -2.73279e+08 2060.15 -4.69634e+13 7.70911e+07 -988.145 3.72944e+13 3.95002e+07 14262.5 PRESSAVG: 12600 3.34269e+13 -2.73279e+08 1862.54 -4.69634e+13 7.70918e+07 -1512.25 3.72944e+13 3.94992e+07 14166.9 GPRESSAVG: 12600 3.34269e+13 -2.73279e+08 1860.15 -4.69634e+13 7.70918e+07 -1510.88 3.72944e+13 3.94992e+07 14167.2 ENERGY: 12600 7206.5728 13018.9302 5830.1907 104.9925 -31421.1037 99999999.9999 0.0000 0.0000 8225.7647 99999999.9999 293.6990 99999999.9999 99999999.9999 296.4515 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12650 3.34269e+13 -2.73279e+08 1549.18 -4.69634e+13 7.70916e+07 -1875.27 3.72944e+13 3.94991e+07 13620.2 GPRESSURE: 12650 3.34269e+13 -2.73279e+08 1532.49 -4.69634e+13 7.70915e+07 -1882.35 3.72944e+13 3.94991e+07 13659.8 PRESSAVG: 12650 3.34269e+13 -2.73279e+08 1762.75 -4.69634e+13 7.70915e+07 -1144.8 3.72944e+13 3.94995e+07 14476.5 GPRESSAVG: 12650 3.34269e+13 -2.73279e+08 1765.01 -4.69634e+13 7.70915e+07 -1141.87 3.72944e+13 3.94995e+07 14470.6 ENERGY: 12650 7200.1325 12878.7335 5821.5188 89.9885 -31363.2945 99999999.9999 0.0000 0.0000 8372.3833 99999999.9999 298.9339 99999999.9999 99999999.9999 297.0912 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12700 3.34269e+13 -2.73279e+08 1483.29 -4.69634e+13 7.70926e+07 -985.489 3.72944e+13 3.94998e+07 15039.1 GPRESSURE: 12700 3.34269e+13 -2.73279e+08 1513.17 -4.69634e+13 7.70925e+07 -937.759 3.72944e+13 3.94998e+07 15025 PRESSAVG: 12700 3.34269e+13 -2.73279e+08 1951.98 -4.69634e+13 7.70915e+07 -1252.87 3.72944e+13 3.94995e+07 14223.6 GPRESSAVG: 12700 3.34269e+13 -2.73279e+08 1949.62 -4.69634e+13 7.70915e+07 -1257.35 3.72944e+13 3.94995e+07 14224.1 ENERGY: 12700 7140.6255 12980.4642 5826.8066 119.4600 -31410.3331 99999999.9999 0.0000 0.0000 8295.8755 99999999.9999 296.2022 99999999.9999 99999999.9999 295.9907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12750 3.34269e+13 -2.73279e+08 1941.11 -4.69634e+13 7.70913e+07 -961.687 3.72944e+13 3.94987e+07 14543.9 GPRESSURE: 12750 3.34269e+13 -2.73279e+08 1873.22 -4.69634e+13 7.70913e+07 -994.342 3.72944e+13 3.94986e+07 14477.2 PRESSAVG: 12750 3.34269e+13 -2.73279e+08 2214.75 -4.69634e+13 7.70914e+07 -1085.32 3.72944e+13 3.94993e+07 14192 GPRESSAVG: 12750 3.34269e+13 -2.73279e+08 2215.97 -4.69634e+13 7.70914e+07 -1083.95 3.72944e+13 3.94993e+07 14184.9 ENERGY: 12750 7224.2980 12955.7667 5827.0415 97.5730 -31414.7241 99999999.9999 0.0000 0.0000 8344.9624 99999999.9999 297.9549 99999999.9999 99999999.9999 296.4320 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12800 3.34269e+13 -2.73279e+08 2281.11 -4.69634e+13 7.70918e+07 -1381.18 3.72944e+13 3.95006e+07 14534.7 GPRESSURE: 12800 3.34269e+13 -2.73279e+08 2319.53 -4.69634e+13 7.70918e+07 -1434.1 3.72944e+13 3.95006e+07 14594.6 PRESSAVG: 12800 3.34269e+13 -2.73279e+08 1654.77 -4.69634e+13 7.70917e+07 -1329.24 3.72944e+13 3.94996e+07 14212.5 GPRESSAVG: 12800 3.34269e+13 -2.73279e+08 1657.52 -4.69634e+13 7.70917e+07 -1329.58 3.72944e+13 3.94995e+07 14210.2 ENERGY: 12800 7197.5175 13029.1052 5826.4716 93.4201 -31415.8450 99999999.9999 0.0000 0.0000 8307.7920 99999999.9999 296.6277 99999999.9999 99999999.9999 296.5282 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12850 3.34269e+13 -2.73278e+08 1755.98 -4.69634e+13 7.70919e+07 -1146.38 3.72944e+13 3.94977e+07 14301 GPRESSURE: 12850 3.34269e+13 -2.73278e+08 1784.81 -4.69634e+13 7.70919e+07 -1202.91 3.72944e+13 3.94977e+07 14285.1 PRESSAVG: 12850 3.34269e+13 -2.73279e+08 2148.2 -4.69634e+13 7.70915e+07 -1085.19 3.72944e+13 3.94991e+07 14089 GPRESSAVG: 12850 3.34269e+13 -2.73279e+08 2146.43 -4.69634e+13 7.70915e+07 -1085.65 3.72944e+13 3.94991e+07 14087.2 ENERGY: 12850 7167.9044 13028.3620 5870.1153 89.1374 -31403.4565 99999999.9999 0.0000 0.0000 8415.1707 99999999.9999 300.4617 99999999.9999 99999999.9999 297.8198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12900 3.34269e+13 -2.73278e+08 2124.36 -4.69634e+13 7.70911e+07 -1338.82 3.72944e+13 3.9499e+07 14052.3 GPRESSURE: 12900 3.34269e+13 -2.73278e+08 2082.69 -4.69634e+13 7.70911e+07 -1389.2 3.72944e+13 3.9499e+07 14044.4 PRESSAVG: 12900 3.34269e+13 -2.73279e+08 1779.54 -4.69634e+13 7.70917e+07 -1328.94 3.72944e+13 3.94992e+07 14327.1 GPRESSAVG: 12900 3.34269e+13 -2.73279e+08 1777.7 -4.69634e+13 7.70918e+07 -1327.64 3.72944e+13 3.94992e+07 14324.1 ENERGY: 12900 7140.0764 12949.7209 5849.0287 102.3016 -31429.4359 99999999.9999 0.0000 0.0000 8411.7479 99999999.9999 300.3394 99999999.9999 99999999.9999 298.7361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 12950 3.34269e+13 -2.73279e+08 2533.52 -4.69634e+13 7.70914e+07 -879.417 3.72944e+13 3.95e+07 14205.9 GPRESSURE: 12950 3.34269e+13 -2.73279e+08 2476.48 -4.69634e+13 7.70914e+07 -890.406 3.72944e+13 3.95e+07 14199.2 PRESSAVG: 12950 3.34269e+13 -2.73279e+08 1839.41 -4.69634e+13 7.70915e+07 -1406.28 3.72944e+13 3.94993e+07 14138.1 GPRESSAVG: 12950 3.34269e+13 -2.73279e+08 1835.32 -4.69634e+13 7.70915e+07 -1407.82 3.72944e+13 3.94993e+07 14132.3 ENERGY: 12950 7234.2485 13000.3762 5817.0698 101.6927 -31402.2507 99999999.9999 0.0000 0.0000 8363.6092 99999999.9999 298.6207 99999999.9999 99999999.9999 298.6742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13000 3.34269e+13 -2.73278e+08 1914.65 -4.69634e+13 7.70907e+07 -1186 3.72944e+13 3.9499e+07 14105.8 GPRESSURE: 13000 3.34269e+13 -2.73278e+08 1861.51 -4.69634e+13 7.70908e+07 -1134.38 3.72944e+13 3.94991e+07 14037.6 PRESSAVG: 13000 3.34269e+13 -2.73279e+08 2084.03 -4.69634e+13 7.70917e+07 -1169.1 3.72944e+13 3.94993e+07 14099.5 GPRESSAVG: 13000 3.34269e+13 -2.73279e+08 2086.51 -4.69634e+13 7.70917e+07 -1167.35 3.72944e+13 3.94993e+07 14098.4 TIMING: 13000 CPU: 475.934, 0.0330044/step Wall: 475.934, 0.0330044/step, 2.18196 hours remaining, 70173 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 7167.6046 12981.0609 5832.6819 102.5783 -31399.6187 99999999.9999 0.0000 0.0000 8387.0496 99999999.9999 299.4576 99999999.9999 99999999.9999 298.5878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13050 3.34269e+13 -2.73278e+08 1876.8 -4.69634e+13 7.70911e+07 -1374.13 3.72944e+13 3.94992e+07 14813.4 GPRESSURE: 13050 3.34269e+13 -2.73278e+08 1858.43 -4.69634e+13 7.70911e+07 -1347.39 3.72944e+13 3.94993e+07 14795.4 PRESSAVG: 13050 3.34269e+13 -2.73278e+08 1721.49 -4.69634e+13 7.70914e+07 -1267.76 3.72944e+13 3.94991e+07 14322 GPRESSAVG: 13050 3.34269e+13 -2.73278e+08 1723.36 -4.69634e+13 7.70914e+07 -1268.21 3.72944e+13 3.94991e+07 14315.6 ENERGY: 13050 7203.6515 13022.9606 5818.7038 94.2048 -31430.7541 99999999.9999 0.0000 0.0000 8344.3160 99999999.9999 297.9318 99999999.9999 99999999.9999 298.8260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13100 3.34269e+13 -2.73278e+08 1673.16 -4.69634e+13 7.70923e+07 -1443.05 3.72944e+13 3.94976e+07 14997.4 GPRESSURE: 13100 3.34269e+13 -2.73278e+08 1657.76 -4.69634e+13 7.70923e+07 -1408.2 3.72944e+13 3.94977e+07 14980.9 PRESSAVG: 13100 3.34269e+13 -2.73279e+08 2113.49 -4.69634e+13 7.70913e+07 -1208.12 3.72944e+13 3.9499e+07 14289.8 GPRESSAVG: 13100 3.34269e+13 -2.73279e+08 2113.7 -4.69634e+13 7.70913e+07 -1206.99 3.72944e+13 3.9499e+07 14288.3 ENERGY: 13100 7169.2290 13055.1911 5878.6187 112.9005 -31421.1775 99999999.9999 0.0000 0.0000 8340.4108 99999999.9999 297.7924 99999999.9999 99999999.9999 297.9759 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13150 3.34269e+13 -2.73279e+08 1993.63 -4.69634e+13 7.70904e+07 -1019.6 3.72944e+13 3.94994e+07 14264.3 GPRESSURE: 13150 3.34269e+13 -2.73279e+08 1952.85 -4.69634e+13 7.70904e+07 -1044.93 3.72944e+13 3.94994e+07 14282.9 PRESSAVG: 13150 3.34269e+13 -2.73279e+08 1678.21 -4.69634e+13 7.70915e+07 -1208.47 3.72944e+13 3.94992e+07 14389 GPRESSAVG: 13150 3.34269e+13 -2.73279e+08 1678.16 -4.69634e+13 7.70915e+07 -1210.74 3.72944e+13 3.94992e+07 14387.6 ENERGY: 13150 7182.8588 13069.0094 5865.8234 110.3140 -31424.2531 99999999.9999 0.0000 0.0000 8378.0712 99999999.9999 299.1370 99999999.9999 99999999.9999 299.1643 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13200 3.34269e+13 -2.73279e+08 1804.75 -4.69634e+13 7.70914e+07 -1172.64 3.72944e+13 3.94998e+07 13923.9 GPRESSURE: 13200 3.34269e+13 -2.73279e+08 1868.56 -4.69634e+13 7.70914e+07 -1161.72 3.72944e+13 3.95e+07 13941.8 PRESSAVG: 13200 3.34269e+13 -2.73279e+08 2067.32 -4.69634e+13 7.70912e+07 -1299.58 3.72944e+13 3.94993e+07 13968.5 GPRESSAVG: 13200 3.34269e+13 -2.73279e+08 2071.85 -4.69634e+13 7.70912e+07 -1296.08 3.72944e+13 3.94993e+07 13962.9 ENERGY: 13200 7176.7951 13058.5947 5880.0231 84.4034 -31415.3897 99999999.9999 0.0000 0.0000 8359.5635 99999999.9999 298.4762 99999999.9999 99999999.9999 299.8681 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13250 3.34269e+13 -2.73279e+08 1691.69 -4.69634e+13 7.70918e+07 -1327.21 3.72944e+13 3.94985e+07 12966.2 GPRESSURE: 13250 3.34269e+13 -2.7328e+08 1622.33 -4.69634e+13 7.70919e+07 -1316.48 3.72944e+13 3.94985e+07 12916.4 PRESSAVG: 13250 3.34269e+13 -2.73279e+08 1622.63 -4.69634e+13 7.70916e+07 -1552.63 3.72944e+13 3.94995e+07 14214.3 GPRESSAVG: 13250 3.34269e+13 -2.73279e+08 1622.16 -4.69634e+13 7.70916e+07 -1549.73 3.72944e+13 3.94994e+07 14210.7 ENERGY: 13250 7194.7527 13019.2796 5863.8604 106.2969 -31396.0554 99999999.9999 0.0000 0.0000 8394.3964 99999999.9999 299.7199 99999999.9999 99999999.9999 298.5346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13300 3.34269e+13 -2.73278e+08 2113.83 -4.69634e+13 7.70915e+07 -1471.19 3.72944e+13 3.95008e+07 14107 GPRESSURE: 13300 3.34269e+13 -2.73278e+08 2116.42 -4.69634e+13 7.70915e+07 -1408.14 3.72944e+13 3.95008e+07 14115.8 PRESSAVG: 13300 3.34269e+13 -2.73279e+08 2027.18 -4.69634e+13 7.70919e+07 -1568.98 3.72944e+13 3.9499e+07 14424.9 GPRESSAVG: 13300 3.34269e+13 -2.73279e+08 2025.26 -4.69634e+13 7.70919e+07 -1569.98 3.72944e+13 3.9499e+07 14422 ENERGY: 13300 7231.6804 12901.8261 5854.9480 111.3854 -31392.6754 99999999.9999 0.0000 0.0000 8502.9692 99999999.9999 303.5965 99999999.9999 99999999.9999 300.7292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13350 3.34269e+13 -2.73278e+08 1553.38 -4.69634e+13 7.70924e+07 -1387.8 3.72944e+13 3.95e+07 13287.8 GPRESSURE: 13350 3.34269e+13 -2.73278e+08 1567.25 -4.69634e+13 7.70923e+07 -1399.92 3.72944e+13 3.95e+07 13343.4 PRESSAVG: 13350 3.34269e+13 -2.73279e+08 1852.46 -4.69634e+13 7.70915e+07 -1230.07 3.72944e+13 3.9499e+07 14113 GPRESSAVG: 13350 3.34269e+13 -2.73279e+08 1854.08 -4.69634e+13 7.70915e+07 -1229.44 3.72944e+13 3.9499e+07 14109.6 ENERGY: 13350 7196.8525 13023.0937 5927.0352 98.1305 -31412.4115 99999999.9999 0.0000 0.0000 8334.9908 99999999.9999 297.5988 99999999.9999 99999999.9999 299.7663 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13400 3.34269e+13 -2.73278e+08 1958.61 -4.69634e+13 7.70917e+07 -1226.23 3.72944e+13 3.95e+07 14262.1 GPRESSURE: 13400 3.34269e+13 -2.73278e+08 1976.4 -4.69634e+13 7.70917e+07 -1193.52 3.72944e+13 3.95e+07 14248.3 PRESSAVG: 13400 3.34269e+13 -2.73278e+08 1961.48 -4.69634e+13 7.70915e+07 -1426.87 3.72944e+13 3.94995e+07 14598.4 GPRESSAVG: 13400 3.34269e+13 -2.73278e+08 1961.23 -4.69634e+13 7.70915e+07 -1426.47 3.72944e+13 3.94995e+07 14594.6 ENERGY: 13400 7276.5594 13026.5654 5892.0554 109.5140 -31405.5203 99999999.9999 0.0000 0.0000 8358.4725 99999999.9999 298.4373 99999999.9999 99999999.9999 299.9353 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13450 3.34269e+13 -2.73279e+08 1743.73 -4.69634e+13 7.70922e+07 -1930.97 3.72944e+13 3.94995e+07 14422.9 GPRESSURE: 13450 3.34269e+13 -2.73279e+08 1723.82 -4.69634e+13 7.70922e+07 -1863.91 3.72944e+13 3.94996e+07 14386.2 PRESSAVG: 13450 3.34269e+13 -2.73279e+08 1877.94 -4.69634e+13 7.70918e+07 -1161.94 3.72944e+13 3.94992e+07 14430 GPRESSAVG: 13450 3.34269e+13 -2.73279e+08 1879.86 -4.69634e+13 7.70918e+07 -1161.47 3.72944e+13 3.94992e+07 14429.4 ENERGY: 13450 7243.3557 13085.8856 5913.8218 97.7355 -31442.9895 99999999.9999 0.0000 0.0000 8398.1649 99999999.9999 299.8545 99999999.9999 99999999.9999 300.7065 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13500 3.34269e+13 -2.73278e+08 2470.73 -4.69634e+13 7.70912e+07 -751.95 3.72944e+13 3.9498e+07 14272.2 GPRESSURE: 13500 3.34269e+13 -2.73278e+08 2431.75 -4.69634e+13 7.70913e+07 -730.545 3.72944e+13 3.94981e+07 14255.3 PRESSAVG: 13500 3.34269e+13 -2.73279e+08 2143.87 -4.69634e+13 7.70917e+07 -1094.03 3.72944e+13 3.94993e+07 14278 GPRESSAVG: 13500 3.34269e+13 -2.73279e+08 2139.37 -4.69634e+13 7.70917e+07 -1093.46 3.72944e+13 3.94993e+07 14275.4 TIMING: 13500 CPU: 492.422, 0.0329766/step Wall: 492.422, 0.0329766/step, 2.17554 hours remaining, 70104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13500 7169.3891 13087.0747 5844.5074 99.8733 -31421.0703 99999999.9999 0.0000 0.0000 8464.6320 99999999.9999 302.2277 99999999.9999 99999999.9999 302.8727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13550 3.34269e+13 -2.73279e+08 1961.68 -4.69634e+13 7.70914e+07 -1021.15 3.72944e+13 3.94992e+07 14063.9 GPRESSURE: 13550 3.34269e+13 -2.73279e+08 1983.97 -4.69634e+13 7.70914e+07 -1096.15 3.72944e+13 3.94992e+07 14009.9 PRESSAVG: 13550 3.34269e+13 -2.73279e+08 1772.17 -4.69634e+13 7.70915e+07 -1478.31 3.72944e+13 3.94992e+07 14410.3 GPRESSAVG: 13550 3.34269e+13 -2.73279e+08 1779.56 -4.69634e+13 7.70915e+07 -1481.86 3.72944e+13 3.94992e+07 14405.2 ENERGY: 13550 7156.6300 12994.3028 5870.0864 87.5257 -31430.0716 99999999.9999 0.0000 0.0000 8492.2692 99999999.9999 303.2144 99999999.9999 99999999.9999 302.4297 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13600 3.34269e+13 -2.73279e+08 1777.74 -4.69634e+13 7.70903e+07 -1031.36 3.72944e+13 3.95e+07 14593.8 GPRESSURE: 13600 3.34269e+13 -2.73279e+08 1767.91 -4.69634e+13 7.70904e+07 -1099.26 3.72944e+13 3.95e+07 14594.1 PRESSAVG: 13600 3.34269e+13 -2.73278e+08 2132.46 -4.69634e+13 7.70915e+07 -1294.92 3.72944e+13 3.94995e+07 14031.1 GPRESSAVG: 13600 3.34269e+13 -2.73278e+08 2129.05 -4.69634e+13 7.70915e+07 -1294.52 3.72944e+13 3.94995e+07 14028.9 ENERGY: 13600 7236.6422 13040.8309 5862.6546 96.2980 -31428.2949 99999999.9999 0.0000 0.0000 8377.9107 99999999.9999 299.1313 99999999.9999 99999999.9999 301.4100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13650 3.34269e+13 -2.73279e+08 2269.4 -4.69634e+13 7.70916e+07 -1247.18 3.72944e+13 3.94982e+07 13743.1 GPRESSURE: 13650 3.34269e+13 -2.73279e+08 2274.89 -4.69634e+13 7.70916e+07 -1252.47 3.72944e+13 3.94982e+07 13751.5 PRESSAVG: 13650 3.34269e+13 -2.73279e+08 1895.48 -4.69634e+13 7.70915e+07 -1260.56 3.72944e+13 3.94994e+07 14097.9 GPRESSAVG: 13650 3.34269e+13 -2.73279e+08 1894.42 -4.69634e+13 7.70916e+07 -1256.89 3.72944e+13 3.94994e+07 14095.2 ENERGY: 13650 7172.8030 12960.4374 5879.0248 104.0494 -31412.3939 99999999.9999 0.0000 0.0000 8495.5608 99999999.9999 303.3320 99999999.9999 99999999.9999 301.0740 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13700 3.34269e+13 -2.73279e+08 1797.84 -4.69634e+13 7.70922e+07 -754.003 3.72944e+13 3.95002e+07 12971.6 GPRESSURE: 13700 3.34269e+13 -2.73279e+08 1805.58 -4.69634e+13 7.70921e+07 -753.998 3.72944e+13 3.95002e+07 12988.7 PRESSAVG: 13700 3.34269e+13 -2.73279e+08 1970.25 -4.69634e+13 7.70915e+07 -1085.56 3.72944e+13 3.94991e+07 14603.9 GPRESSAVG: 13700 3.34269e+13 -2.73279e+08 1972.83 -4.69634e+13 7.70915e+07 -1089.69 3.72944e+13 3.94991e+07 14603.5 ENERGY: 13700 7202.0199 13021.7752 5831.8943 89.6428 -31414.8248 99999999.9999 0.0000 0.0000 8533.4253 99999999.9999 304.6839 99999999.9999 99999999.9999 302.0679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13750 3.34269e+13 -2.73279e+08 2188.88 -4.69634e+13 7.70914e+07 -1234.27 3.72944e+13 3.94988e+07 14770.6 GPRESSURE: 13750 3.34269e+13 -2.73279e+08 2210.78 -4.69634e+13 7.70914e+07 -1226.25 3.72944e+13 3.94988e+07 14753.1 PRESSAVG: 13750 3.34269e+13 -2.73279e+08 1933.96 -4.69634e+13 7.70915e+07 -1305.35 3.72944e+13 3.94995e+07 14203.4 GPRESSAVG: 13750 3.34269e+13 -2.73279e+08 1932.4 -4.69634e+13 7.70915e+07 -1307.26 3.72944e+13 3.94995e+07 14196.5 ENERGY: 13750 7174.4200 13005.0310 5882.2907 100.3712 -31443.8321 99999999.9999 0.0000 0.0000 8510.3597 99999999.9999 303.8604 99999999.9999 99999999.9999 301.6838 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13800 3.34269e+13 -2.73278e+08 1949.41 -4.69634e+13 7.70915e+07 -1137.7 3.72944e+13 3.94987e+07 14052.8 GPRESSURE: 13800 3.34269e+13 -2.73278e+08 1917.62 -4.69634e+13 7.70914e+07 -1062.95 3.72944e+13 3.94987e+07 14085.2 PRESSAVG: 13800 3.34269e+13 -2.73279e+08 1877.6 -4.69634e+13 7.70915e+07 -1110.7 3.72944e+13 3.94993e+07 14662.1 GPRESSAVG: 13800 3.34269e+13 -2.73279e+08 1875.54 -4.69634e+13 7.70915e+07 -1112.21 3.72944e+13 3.94993e+07 14660.5 ENERGY: 13800 7186.6834 13011.0647 5837.5095 108.2381 -31433.8947 99999999.9999 0.0000 0.0000 8427.1972 99999999.9999 300.8911 99999999.9999 99999999.9999 301.8429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13850 3.34269e+13 -2.7328e+08 2193.13 -4.69634e+13 7.70914e+07 -2057.76 3.72944e+13 3.94981e+07 14684.9 GPRESSURE: 13850 3.34269e+13 -2.7328e+08 2186.61 -4.69634e+13 7.70913e+07 -2089.87 3.72944e+13 3.9498e+07 14685.7 PRESSAVG: 13850 3.34269e+13 -2.73279e+08 1960.58 -4.69634e+13 7.70918e+07 -1307.99 3.72944e+13 3.94995e+07 13938.1 GPRESSAVG: 13850 3.34269e+13 -2.73279e+08 1958.96 -4.69634e+13 7.70917e+07 -1307 3.72944e+13 3.94995e+07 13934 ENERGY: 13850 7178.3884 13051.3644 5849.6279 98.2810 -31429.6527 99999999.9999 0.0000 0.0000 8462.5092 99999999.9999 302.1519 99999999.9999 99999999.9999 301.3327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13900 3.34269e+13 -2.73278e+08 2168.7 -4.69634e+13 7.7092e+07 -1534.28 3.72944e+13 3.94981e+07 14779.6 GPRESSURE: 13900 3.34269e+13 -2.73278e+08 2230.82 -4.69634e+13 7.7092e+07 -1521.43 3.72944e+13 3.94981e+07 14809.2 PRESSAVG: 13900 3.34269e+13 -2.73279e+08 1963.64 -4.69634e+13 7.70921e+07 -1473.28 3.72944e+13 3.94992e+07 13979.1 GPRESSAVG: 13900 3.34269e+13 -2.73279e+08 1963.59 -4.69634e+13 7.70921e+07 -1472.41 3.72944e+13 3.94992e+07 13973.2 ENERGY: 13900 7169.8892 13152.5052 5920.0998 95.2361 -31419.5797 99999999.9999 0.0000 0.0000 8366.3124 99999999.9999 298.7172 99999999.9999 99999999.9999 301.0080 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 13950 3.34269e+13 -2.73278e+08 2148.62 -4.69634e+13 7.70921e+07 -1010.75 3.72944e+13 3.94992e+07 14371.8 GPRESSURE: 13950 3.34269e+13 -2.73278e+08 2143.34 -4.69634e+13 7.7092e+07 -1010.63 3.72944e+13 3.94991e+07 14435 PRESSAVG: 13950 3.34269e+13 -2.73278e+08 1643.78 -4.69634e+13 7.70916e+07 -1589.28 3.72944e+13 3.94992e+07 14513.8 GPRESSAVG: 13950 3.34269e+13 -2.73278e+08 1644.34 -4.69634e+13 7.70916e+07 -1588 3.72944e+13 3.94993e+07 14512.8 ENERGY: 13950 7212.0112 13048.5866 5869.1071 99.3244 -31427.1322 99999999.9999 0.0000 0.0000 8524.4266 99999999.9999 304.3626 99999999.9999 99999999.9999 302.7265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14000 3.34269e+13 -2.73279e+08 1941.31 -4.69634e+13 7.70915e+07 -303.705 3.72944e+13 3.95006e+07 14227.5 GPRESSURE: 14000 3.34269e+13 -2.73279e+08 1962.17 -4.69634e+13 7.70915e+07 -308.912 3.72944e+13 3.95005e+07 14213.8 PRESSAVG: 14000 3.34269e+13 -2.73279e+08 2042.23 -4.69634e+13 7.70913e+07 -1119.49 3.72944e+13 3.94996e+07 14093.3 GPRESSAVG: 14000 3.34269e+13 -2.73279e+08 2036.93 -4.69634e+13 7.70913e+07 -1117.9 3.72944e+13 3.94996e+07 14087.6 TIMING: 14000 CPU: 508.921, 0.0329974/step Wall: 508.921, 0.0329974/step, 2.17233 hours remaining, 70136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 7171.3908 13182.9169 5855.2455 93.1855 -31449.1204 99999999.9999 0.0000 0.0000 8426.9031 99999999.9999 300.8806 99999999.9999 99999999.9999 303.1242 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14050 3.34269e+13 -2.73278e+08 2369.26 -4.69634e+13 7.70927e+07 -1881.04 3.72944e+13 3.95004e+07 13628.6 GPRESSURE: 14050 3.34269e+13 -2.73278e+08 2419.19 -4.69634e+13 7.70926e+07 -1839.46 3.72944e+13 3.95004e+07 13657 PRESSAVG: 14050 3.34269e+13 -2.73278e+08 1831.65 -4.69634e+13 7.70916e+07 -924.324 3.72944e+13 3.94992e+07 14064.1 GPRESSAVG: 14050 3.34269e+13 -2.73278e+08 1834.36 -4.69634e+13 7.70916e+07 -924.575 3.72944e+13 3.94992e+07 14065.4 ENERGY: 14050 7265.0215 12984.6005 5886.7406 90.0658 -31415.7684 99999999.9999 0.0000 0.0000 8429.4655 99999999.9999 300.9720 99999999.9999 99999999.9999 301.6918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14100 3.34269e+13 -2.73279e+08 1411.14 -4.69634e+13 7.70911e+07 -1205.27 3.72944e+13 3.95009e+07 14561 GPRESSURE: 14100 3.34269e+13 -2.73279e+08 1436.09 -4.69634e+13 7.70912e+07 -1229.21 3.72944e+13 3.9501e+07 14563.1 PRESSAVG: 14100 3.34269e+13 -2.73279e+08 1964.01 -4.69634e+13 7.70916e+07 -1109.78 3.72944e+13 3.94994e+07 14264.2 GPRESSAVG: 14100 3.34269e+13 -2.73279e+08 1964.23 -4.69634e+13 7.70916e+07 -1111.25 3.72944e+13 3.94994e+07 14257.7 ENERGY: 14100 7193.3377 13033.3183 5877.9793 97.0478 -31420.3290 99999999.9999 0.0000 0.0000 8435.5517 99999999.9999 301.1893 99999999.9999 99999999.9999 300.6929 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14150 3.34269e+13 -2.73278e+08 2029.48 -4.69634e+13 7.70916e+07 -1132.67 3.72944e+13 3.94972e+07 14347.6 GPRESSURE: 14150 3.34269e+13 -2.73278e+08 2072.68 -4.69634e+13 7.70915e+07 -1135.71 3.72944e+13 3.94973e+07 14362.4 PRESSAVG: 14150 3.34269e+13 -2.73279e+08 1629.95 -4.69634e+13 7.70912e+07 -1350.26 3.72944e+13 3.94994e+07 14286.4 GPRESSAVG: 14150 3.34269e+13 -2.73279e+08 1632.45 -4.69634e+13 7.70912e+07 -1352.64 3.72944e+13 3.94994e+07 14284.9 ENERGY: 14150 7175.4059 13088.1557 5859.7439 97.1826 -31426.7448 99999999.9999 0.0000 0.0000 8346.8868 99999999.9999 298.0236 99999999.9999 99999999.9999 300.0655 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14200 3.34269e+13 -2.73279e+08 1830.42 -4.69634e+13 7.70912e+07 -1465.11 3.72944e+13 3.94987e+07 13702.4 GPRESSURE: 14200 3.34269e+13 -2.73279e+08 1812.41 -4.69634e+13 7.70912e+07 -1533.33 3.72944e+13 3.94987e+07 13682.5 PRESSAVG: 14200 3.34269e+13 -2.73278e+08 1838.2 -4.69634e+13 7.70917e+07 -1151 3.72944e+13 3.94993e+07 14161.5 GPRESSAVG: 14200 3.34269e+13 -2.73278e+08 1836.2 -4.69634e+13 7.70917e+07 -1146.66 3.72944e+13 3.94993e+07 14155.7 ENERGY: 14200 7198.1327 12970.0321 5889.7664 90.8578 -31413.2322 99999999.9999 0.0000 0.0000 8488.9348 99999999.9999 303.0954 99999999.9999 99999999.9999 301.5247 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14250 3.34269e+13 -2.73278e+08 2140.86 -4.69634e+13 7.70927e+07 -1577.94 3.72944e+13 3.94992e+07 14221 GPRESSURE: 14250 3.34269e+13 -2.73278e+08 2142.7 -4.69634e+13 7.70927e+07 -1597.43 3.72944e+13 3.94993e+07 14177.2 PRESSAVG: 14250 3.34269e+13 -2.73279e+08 1693.09 -4.69634e+13 7.70917e+07 -1526.93 3.72944e+13 3.94989e+07 14256.5 GPRESSAVG: 14250 3.34269e+13 -2.73279e+08 1693.04 -4.69634e+13 7.70917e+07 -1528.61 3.72944e+13 3.94989e+07 14250 ENERGY: 14250 7194.9935 12999.6645 5841.8190 92.4397 -31425.9958 99999999.9999 0.0000 0.0000 8488.5130 99999999.9999 303.0803 99999999.9999 99999999.9999 301.5680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14300 3.34269e+13 -2.73279e+08 2062.73 -4.69634e+13 7.70919e+07 -1146.73 3.72944e+13 3.94986e+07 14301 GPRESSURE: 14300 3.34269e+13 -2.73279e+08 2074.4 -4.69634e+13 7.70919e+07 -1167.41 3.72944e+13 3.94986e+07 14424.8 PRESSAVG: 14300 3.34269e+13 -2.73279e+08 2072.27 -4.69634e+13 7.70916e+07 -1218.07 3.72944e+13 3.94994e+07 14293.7 GPRESSAVG: 14300 3.34269e+13 -2.73279e+08 2072.48 -4.69634e+13 7.70916e+07 -1217.22 3.72944e+13 3.94994e+07 14294.7 ENERGY: 14300 7197.7022 13034.9521 5886.7147 95.5609 -31419.9676 99999999.9999 0.0000 0.0000 8370.1928 99999999.9999 298.8557 99999999.9999 99999999.9999 300.0739 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14350 3.34269e+13 -2.73278e+08 2217.49 -4.69634e+13 7.70917e+07 -1299.06 3.72944e+13 3.9498e+07 15412.7 GPRESSURE: 14350 3.34269e+13 -2.73278e+08 2243.42 -4.69634e+13 7.70917e+07 -1316.49 3.72944e+13 3.94981e+07 15435.2 PRESSAVG: 14350 3.34269e+13 -2.73279e+08 2003.52 -4.69634e+13 7.70916e+07 -1123.57 3.72944e+13 3.94992e+07 14340.2 GPRESSAVG: 14350 3.34269e+13 -2.73279e+08 2000.53 -4.69634e+13 7.70916e+07 -1123.67 3.72944e+13 3.94992e+07 14335.8 ENERGY: 14350 7206.6021 13049.7821 5820.4332 92.1703 -31406.9508 99999999.9999 0.0000 0.0000 8375.4436 99999999.9999 299.0432 99999999.9999 99999999.9999 299.9531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14400 3.34269e+13 -2.73278e+08 1982.98 -4.69634e+13 7.70912e+07 -1005.46 3.72944e+13 3.94991e+07 13681.9 GPRESSURE: 14400 3.34269e+13 -2.73278e+08 1963.15 -4.69634e+13 7.70912e+07 -967.942 3.72944e+13 3.94992e+07 13692.8 PRESSAVG: 14400 3.34269e+13 -2.73279e+08 1758.47 -4.69634e+13 7.70919e+07 -1085.73 3.72944e+13 3.94997e+07 14583.9 GPRESSAVG: 14400 3.34269e+13 -2.73279e+08 1765.84 -4.69634e+13 7.70919e+07 -1086.73 3.72944e+13 3.94997e+07 14579.5 ENERGY: 14400 7224.0467 13082.0809 5862.3689 83.7261 -31440.0461 99999999.9999 0.0000 0.0000 8383.2867 99999999.9999 299.3232 99999999.9999 99999999.9999 300.9297 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14450 3.34269e+13 -2.73279e+08 2752.26 -4.69634e+13 7.7091e+07 -1289.72 3.72944e+13 3.94987e+07 14172.2 GPRESSURE: 14450 3.34269e+13 -2.73279e+08 2730.26 -4.69634e+13 7.70909e+07 -1339.46 3.72944e+13 3.94987e+07 14238.1 PRESSAVG: 14450 3.34269e+13 -2.73279e+08 2195.75 -4.69634e+13 7.70916e+07 -1200.41 3.72944e+13 3.9499e+07 14283 GPRESSAVG: 14450 3.34269e+13 -2.73279e+08 2191.4 -4.69634e+13 7.70916e+07 -1201.21 3.72944e+13 3.9499e+07 14282.3 ENERGY: 14450 7207.7984 12972.3515 5856.6761 92.0755 -31433.2816 99999999.9999 0.0000 0.0000 8450.3235 99999999.9999 301.7168 99999999.9999 99999999.9999 301.5447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14500 3.34269e+13 -2.73279e+08 1829.25 -4.69634e+13 7.7091e+07 -1190.41 3.72944e+13 3.94991e+07 14366.9 GPRESSURE: 14500 3.34269e+13 -2.73279e+08 1866.36 -4.69634e+13 7.7091e+07 -1219.32 3.72944e+13 3.94991e+07 14310.7 PRESSAVG: 14500 3.34269e+13 -2.73279e+08 2095.15 -4.69634e+13 7.70913e+07 -1476.67 3.72944e+13 3.94995e+07 14391.9 GPRESSAVG: 14500 3.34269e+13 -2.73279e+08 2096.58 -4.69634e+13 7.70913e+07 -1475.55 3.72944e+13 3.94995e+07 14384.6 TIMING: 14500 CPU: 525.397, 0.0329524/step Wall: 525.397, 0.0329524/step, 2.16479 hours remaining, 70028 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14500 7209.3128 13006.6964 5888.0095 86.5979 -31429.7653 99999999.9999 0.0000 0.0000 8399.4888 99999999.9999 299.9017 99999999.9999 99999999.9999 300.7233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14550 3.34269e+13 -2.73278e+08 1421.23 -4.69634e+13 7.70914e+07 -1599.68 3.72944e+13 3.94997e+07 13584.6 GPRESSURE: 14550 3.34269e+13 -2.73278e+08 1396.59 -4.69634e+13 7.70914e+07 -1558.14 3.72944e+13 3.94996e+07 13562.6 PRESSAVG: 14550 3.34269e+13 -2.73279e+08 1746.99 -4.69634e+13 7.70913e+07 -1260.22 3.72944e+13 3.94996e+07 14333.4 GPRESSAVG: 14550 3.34269e+13 -2.73279e+08 1745.61 -4.69634e+13 7.70913e+07 -1260.13 3.72944e+13 3.94996e+07 14330.8 ENERGY: 14550 7178.0547 12994.8426 5854.7437 94.9836 -31436.4888 99999999.9999 0.0000 0.0000 8437.5818 99999999.9999 301.2618 99999999.9999 99999999.9999 299.2259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14600 3.34269e+13 -2.73279e+08 1043.02 -4.69634e+13 7.70922e+07 -1735.43 3.72944e+13 3.94983e+07 13954.2 GPRESSURE: 14600 3.34269e+13 -2.73279e+08 1042.15 -4.69634e+13 7.70922e+07 -1720.72 3.72944e+13 3.94984e+07 13907.2 PRESSAVG: 14600 3.34269e+13 -2.73278e+08 2030.69 -4.69634e+13 7.70917e+07 -1454.12 3.72944e+13 3.9499e+07 14238.1 GPRESSAVG: 14600 3.34269e+13 -2.73278e+08 2030.24 -4.69634e+13 7.70917e+07 -1451.45 3.72944e+13 3.9499e+07 14233.7 ENERGY: 14600 7197.9006 13039.4801 5863.0817 85.3291 -31458.3231 99999999.9999 0.0000 0.0000 8372.2563 99999999.9999 298.9294 99999999.9999 99999999.9999 300.2998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14650 3.34269e+13 -2.73278e+08 2231.17 -4.69634e+13 7.70925e+07 -592.667 3.72944e+13 3.94995e+07 14481.2 GPRESSURE: 14650 3.34269e+13 -2.73278e+08 2237.93 -4.69634e+13 7.70925e+07 -542.898 3.72944e+13 3.94995e+07 14479.4 PRESSAVG: 14650 3.34269e+13 -2.73279e+08 1842.14 -4.69634e+13 7.70917e+07 -1491.22 3.72944e+13 3.94992e+07 14237.9 GPRESSAVG: 14650 3.34269e+13 -2.73279e+08 1844.94 -4.69634e+13 7.70917e+07 -1494.49 3.72944e+13 3.94992e+07 14234.6 ENERGY: 14650 7161.8068 13068.8026 5820.2785 88.6848 -31429.8680 99999999.9999 0.0000 0.0000 8303.4364 99999999.9999 296.4722 99999999.9999 99999999.9999 299.6133 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14700 3.34269e+13 -2.73278e+08 1902.19 -4.69634e+13 7.7091e+07 -1859.12 3.72944e+13 3.94992e+07 14145.5 GPRESSURE: 14700 3.34269e+13 -2.73279e+08 1895.24 -4.69634e+13 7.7091e+07 -1889.74 3.72944e+13 3.94992e+07 14093 PRESSAVG: 14700 3.34269e+13 -2.73279e+08 1907.85 -4.69634e+13 7.70915e+07 -1059.81 3.72944e+13 3.94995e+07 14454.8 GPRESSAVG: 14700 3.34269e+13 -2.73279e+08 1908.05 -4.69634e+13 7.70915e+07 -1061.68 3.72944e+13 3.94995e+07 14453 ENERGY: 14700 7228.5817 13013.6571 5854.4603 79.5078 -31468.2078 99999999.9999 0.0000 0.0000 8390.0223 99999999.9999 299.5637 99999999.9999 99999999.9999 298.2756 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14750 3.34269e+13 -2.73278e+08 1602.16 -4.69634e+13 7.70911e+07 -1360.18 3.72944e+13 3.95002e+07 13278.7 GPRESSURE: 14750 3.34269e+13 -2.73278e+08 1605.42 -4.69634e+13 7.70911e+07 -1417.02 3.72944e+13 3.95003e+07 13290.1 PRESSAVG: 14750 3.34269e+13 -2.73278e+08 1755.28 -4.69634e+13 7.70913e+07 -1195.33 3.72944e+13 3.94991e+07 13730.1 GPRESSAVG: 14750 3.34269e+13 -2.73278e+08 1750.35 -4.69634e+13 7.70913e+07 -1195.02 3.72944e+13 3.94991e+07 13728.4 ENERGY: 14750 7174.3712 13001.2943 5819.8487 97.1312 -31444.7807 99999999.9999 0.0000 0.0000 8462.5405 99999999.9999 302.1530 99999999.9999 99999999.9999 299.7019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14800 3.34269e+13 -2.73278e+08 1908.13 -4.69634e+13 7.70906e+07 -1191.17 3.72944e+13 3.94998e+07 13258.5 GPRESSURE: 14800 3.34269e+13 -2.73278e+08 1901.27 -4.69634e+13 7.70906e+07 -1198.53 3.72944e+13 3.94998e+07 13291.9 PRESSAVG: 14800 3.34269e+13 -2.73279e+08 1934.93 -4.69634e+13 7.70912e+07 -1197.99 3.72944e+13 3.94996e+07 14282.9 GPRESSAVG: 14800 3.34269e+13 -2.73279e+08 1934.89 -4.69634e+13 7.70912e+07 -1198.38 3.72944e+13 3.94996e+07 14278.1 ENERGY: 14800 7199.5076 13012.9816 5872.9101 94.7311 -31480.2049 99999999.9999 0.0000 0.0000 8424.7337 99999999.9999 300.8031 99999999.9999 99999999.9999 300.8286 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14850 3.34269e+13 -2.7328e+08 1846.64 -4.69634e+13 7.70917e+07 -1573.83 3.72944e+13 3.94996e+07 15304.1 GPRESSURE: 14850 3.34269e+13 -2.73279e+08 1852.67 -4.69634e+13 7.70916e+07 -1510.53 3.72944e+13 3.94996e+07 15332.8 PRESSAVG: 14850 3.34269e+13 -2.73279e+08 1962.34 -4.69634e+13 7.70916e+07 -1263.81 3.72944e+13 3.94991e+07 14187.4 GPRESSAVG: 14850 3.34269e+13 -2.73279e+08 1966.03 -4.69634e+13 7.70916e+07 -1261.72 3.72944e+13 3.94991e+07 14182.8 ENERGY: 14850 7166.6482 13126.4980 5775.0332 100.0598 -31455.8256 99999999.9999 0.0000 0.0000 8446.0740 99999999.9999 301.5650 99999999.9999 99999999.9999 301.2692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14900 3.34269e+13 -2.73279e+08 1658.79 -4.69634e+13 7.70917e+07 -1060 3.72944e+13 3.94996e+07 13800.4 GPRESSURE: 14900 3.34269e+13 -2.73279e+08 1640.18 -4.69634e+13 7.70917e+07 -1090.04 3.72944e+13 3.94995e+07 13800.4 PRESSAVG: 14900 3.34269e+13 -2.73279e+08 1736.62 -4.69634e+13 7.70915e+07 -1031.35 3.72944e+13 3.94992e+07 14218.4 GPRESSAVG: 14900 3.34269e+13 -2.73279e+08 1732.32 -4.69634e+13 7.70915e+07 -1034.61 3.72944e+13 3.94992e+07 14214 ENERGY: 14900 7213.8852 13024.5434 5843.2379 94.2678 -31417.2763 99999999.9999 0.0000 0.0000 8434.6370 99999999.9999 301.1567 99999999.9999 99999999.9999 301.6758 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 14950 3.34269e+13 -2.73279e+08 1715.94 -4.69634e+13 7.70914e+07 -1763.65 3.72944e+13 3.94984e+07 13845.7 GPRESSURE: 14950 3.34269e+13 -2.73279e+08 1687.02 -4.69634e+13 7.70913e+07 -1757.49 3.72944e+13 3.94983e+07 13913.2 PRESSAVG: 14950 3.34269e+13 -2.73279e+08 1903.15 -4.69634e+13 7.70918e+07 -1438.11 3.72944e+13 3.94995e+07 14200.9 GPRESSAVG: 14950 3.34269e+13 -2.73279e+08 1905.64 -4.69634e+13 7.70918e+07 -1433.19 3.72944e+13 3.94995e+07 14199.6 ENERGY: 14950 7219.3712 13099.1641 5813.3812 89.4794 -31396.4900 99999999.9999 0.0000 0.0000 8448.1282 99999999.9999 301.6384 99999999.9999 99999999.9999 301.8943 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15000 3.34269e+13 -2.73278e+08 2067.5 -4.69634e+13 7.70923e+07 -1600.35 3.72944e+13 3.94998e+07 15162.4 GPRESSURE: 15000 3.34269e+13 -2.73278e+08 2048.3 -4.69634e+13 7.70923e+07 -1583.85 3.72944e+13 3.94997e+07 15175.9 PRESSAVG: 15000 3.34269e+13 -2.73279e+08 1948.7 -4.69634e+13 7.70913e+07 -1347.02 3.72944e+13 3.94994e+07 14451.5 GPRESSAVG: 15000 3.34269e+13 -2.73279e+08 1948.6 -4.69634e+13 7.70913e+07 -1350.67 3.72944e+13 3.94994e+07 14447.2 TIMING: 15000 CPU: 541.851, 0.0329082/step Wall: 541.851, 0.0329082/step, 2.15732 hours remaining, 70254 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 7245.7603 13086.3307 5865.2707 91.7481 -31371.6386 99999999.9999 0.0000 0.0000 8340.7870 99999999.9999 297.8058 99999999.9999 99999999.9999 300.2468 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 PRESSURE: 15050 3.34269e+13 -2.73279e+08 1316 -4.69634e+13 7.70915e+07 -767.775 3.72944e+13 3.94998e+07 13589.9 GPRESSURE: 15050 3.34269e+13 -2.73279e+08 1270.09 -4.69634e+13 7.70915e+07 -760.716 3.72944e+13 3.94998e+07 13565 PRESSAVG: 15050 3.34269e+13 -2.73278e+08 2172.93 -4.69634e+13 7.70917e+07 -1078.53 3.72944e+13 3.94994e+07 14627.8 GPRESSAVG: 15050 3.34269e+13 -2.73278e+08 2170.16 -4.69634e+13 7.70917e+07 -1079.52 3.72944e+13 3.94994e+07 14623.2 ENERGY: 15050 7210.7859 13120.1326 5842.2212 97.6298 -31416.2348 99999999.9999 0.0000 0.0000 8355.2755 99999999.9999 298.3231 99999999.9999 99999999.9999 299.4122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15100 3.34269e+13 -2.73277e+08 1862.67 -4.69634e+13 7.70916e+07 -1656.19 3.72944e+13 3.94993e+07 13934.9 GPRESSURE: 15100 3.34269e+13 -2.73277e+08 1857.63 -4.69634e+13 7.70916e+07 -1618.29 3.72944e+13 3.94992e+07 13970.9 PRESSAVG: 15100 3.34269e+13 -2.73279e+08 1526.28 -4.69634e+13 7.70915e+07 -1296.58 3.72944e+13 3.94992e+07 14075.4 GPRESSAVG: 15100 3.34269e+13 -2.73279e+08 1531.33 -4.69634e+13 7.70915e+07 -1295.91 3.72944e+13 3.94992e+07 14074.6 ENERGY: 15100 7188.7272 13049.3533 5821.9258 103.4773 -31394.5982 99999999.9999 0.0000 0.0000 8407.4097 99999999.9999 300.1845 99999999.9999 99999999.9999 300.9819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15150 3.34269e+13 -2.73279e+08 1421.1 -4.69634e+13 7.70909e+07 -1451.94 3.72944e+13 3.94988e+07 14183.9 GPRESSURE: 15150 3.34269e+13 -2.73279e+08 1415.12 -4.69634e+13 7.70908e+07 -1358.78 3.72944e+13 3.94987e+07 14208.7 PRESSAVG: 15150 3.34269e+13 -2.73279e+08 2112.79 -4.69634e+13 7.70918e+07 -1197.12 3.72944e+13 3.94993e+07 14695.5 GPRESSAVG: 15150 3.34269e+13 -2.73279e+08 2108.51 -4.69634e+13 7.70918e+07 -1196.45 3.72944e+13 3.94993e+07 14692.3 ENERGY: 15150 7204.7938 13143.7062 5841.4021 98.9192 -31425.5628 99999999.9999 0.0000 0.0000 8328.9675 99999999.9999 297.3838 99999999.9999 99999999.9999 300.0563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15200 3.34269e+13 -2.73279e+08 2456.45 -4.69634e+13 7.7092e+07 -1752.59 3.72944e+13 3.94985e+07 14772 GPRESSURE: 15200 3.34269e+13 -2.73279e+08 2453.42 -4.69634e+13 7.70921e+07 -1722.55 3.72944e+13 3.94985e+07 14761.9 PRESSAVG: 15200 3.34269e+13 -2.73279e+08 1834.12 -4.69634e+13 7.70919e+07 -903.638 3.72944e+13 3.94992e+07 14319 GPRESSAVG: 15200 3.34269e+13 -2.73279e+08 1835.97 -4.69634e+13 7.70919e+07 -900.805 3.72944e+13 3.94992e+07 14313.8 ENERGY: 15200 7174.1754 13016.8824 5819.4203 94.8097 -31385.9216 99999999.9999 0.0000 0.0000 8424.8609 99999999.9999 300.8076 99999999.9999 99999999.9999 299.6342 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15250 3.34269e+13 -2.7328e+08 1181.92 -4.69634e+13 7.7092e+07 -1168.39 3.72944e+13 3.94998e+07 14456.4 GPRESSURE: 15250 3.34269e+13 -2.7328e+08 1178.81 -4.69634e+13 7.70919e+07 -1134.77 3.72944e+13 3.94998e+07 14448.5 PRESSAVG: 15250 3.34269e+13 -2.73278e+08 1901.75 -4.69634e+13 7.70915e+07 -1398.6 3.72944e+13 3.94994e+07 14494.8 GPRESSAVG: 15250 3.34269e+13 -2.73278e+08 1903.03 -4.69634e+13 7.70915e+07 -1399.82 3.72944e+13 3.94994e+07 14491.7 ENERGY: 15250 7204.3842 12946.5274 5870.2685 96.5582 -31427.9872 99999999.9999 0.0000 0.0000 8446.3587 99999999.9999 301.5752 99999999.9999 99999999.9999 300.3525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15300 3.34269e+13 -2.7328e+08 1667.94 -4.69634e+13 7.70915e+07 -854.92 3.72944e+13 3.95006e+07 14127.6 GPRESSURE: 15300 3.34269e+13 -2.7328e+08 1661.75 -4.69634e+13 7.70914e+07 -817.894 3.72944e+13 3.95005e+07 14133.4 PRESSAVG: 15300 3.34269e+13 -2.73279e+08 1668.56 -4.69634e+13 7.70916e+07 -1166.5 3.72944e+13 3.94995e+07 14230.1 GPRESSAVG: 15300 3.34269e+13 -2.73279e+08 1666.95 -4.69634e+13 7.70916e+07 -1168.11 3.72944e+13 3.94995e+07 14227.8 ENERGY: 15300 7201.7986 13024.3016 5867.6450 99.2645 -31402.3020 99999999.9999 0.0000 0.0000 8481.8344 99999999.9999 302.8419 99999999.9999 99999999.9999 301.4040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15350 3.34269e+13 -2.73279e+08 1798.8 -4.69634e+13 7.70913e+07 -1800 3.72944e+13 3.94977e+07 14849.9 GPRESSURE: 15350 3.34269e+13 -2.73279e+08 1796.22 -4.69634e+13 7.70913e+07 -1753.51 3.72944e+13 3.94976e+07 14843 PRESSAVG: 15350 3.34269e+13 -2.73279e+08 1676.54 -4.69634e+13 7.70917e+07 -1365.14 3.72944e+13 3.94994e+07 14022.3 GPRESSAVG: 15350 3.34269e+13 -2.73279e+08 1675.45 -4.69634e+13 7.70917e+07 -1365.5 3.72944e+13 3.94994e+07 14020 ENERGY: 15350 7237.8122 12980.4715 5853.9728 90.6655 -31420.0451 99999999.9999 0.0000 0.0000 8523.2715 99999999.9999 304.3214 99999999.9999 99999999.9999 302.8242 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15400 3.34269e+13 -2.73279e+08 2239.91 -4.69634e+13 7.70917e+07 -1390.85 3.72944e+13 3.95001e+07 15199.4 GPRESSURE: 15400 3.34269e+13 -2.73279e+08 2255.82 -4.69634e+13 7.70918e+07 -1366.13 3.72944e+13 3.95001e+07 15121.2 PRESSAVG: 15400 3.34269e+13 -2.73279e+08 1982.15 -4.69634e+13 7.70913e+07 -1461.56 3.72944e+13 3.94992e+07 14440.8 GPRESSAVG: 15400 3.34269e+13 -2.73279e+08 1982.61 -4.69634e+13 7.70913e+07 -1460.38 3.72944e+13 3.94992e+07 14435.7 ENERGY: 15400 7203.6300 13065.1245 5865.0884 85.5981 -31438.4340 99999999.9999 0.0000 0.0000 8497.3547 99999999.9999 303.3960 99999999.9999 99999999.9999 301.7816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15450 3.34269e+13 -2.73278e+08 2069.57 -4.69634e+13 7.70922e+07 -1521.61 3.72944e+13 3.94989e+07 14472.6 GPRESSURE: 15450 3.34269e+13 -2.73279e+08 2055.93 -4.69634e+13 7.70922e+07 -1495.76 3.72944e+13 3.9499e+07 14448 PRESSAVG: 15450 3.34269e+13 -2.73279e+08 1804.6 -4.69634e+13 7.70917e+07 -1044.47 3.72944e+13 3.9499e+07 14539.5 GPRESSAVG: 15450 3.34269e+13 -2.73279e+08 1804.83 -4.69634e+13 7.70917e+07 -1041.82 3.72944e+13 3.9499e+07 14535 ENERGY: 15450 7229.3594 12989.7718 5868.6866 87.0618 -31457.5123 99999999.9999 0.0000 0.0000 8603.8492 99999999.9999 307.1984 99999999.9999 99999999.9999 303.2198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15500 3.34269e+13 -2.73278e+08 1996.52 -4.69634e+13 7.70916e+07 -1194.71 3.72944e+13 3.94997e+07 13478.9 GPRESSURE: 15500 3.34269e+13 -2.73278e+08 1956.82 -4.69634e+13 7.70915e+07 -1280.11 3.72944e+13 3.94996e+07 13576.6 PRESSAVG: 15500 3.34269e+13 -2.73278e+08 2262.68 -4.69634e+13 7.70914e+07 -1266.41 3.72944e+13 3.94992e+07 14139.7 GPRESSAVG: 15500 3.34269e+13 -2.73278e+08 2261.33 -4.69634e+13 7.70914e+07 -1270.03 3.72944e+13 3.94992e+07 14140 TIMING: 15500 CPU: 558.34, 0.0329764/step Wall: 558.34, 0.0329764/step, 2.1572 hours remaining, 70013 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15500 7201.7026 13001.3770 5898.4460 90.9513 -31456.2837 99999999.9999 0.0000 0.0000 8533.5786 99999999.9999 304.6894 99999999.9999 99999999.9999 303.3859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15550 3.34269e+13 -2.73278e+08 1718.37 -4.69634e+13 7.70919e+07 -1218.2 3.72944e+13 3.95002e+07 15132.3 GPRESSURE: 15550 3.34269e+13 -2.73278e+08 1727.3 -4.69634e+13 7.70919e+07 -1228.96 3.72944e+13 3.95003e+07 15097.3 PRESSAVG: 15550 3.34269e+13 -2.73278e+08 1762.87 -4.69634e+13 7.7091e+07 -1459.08 3.72944e+13 3.94994e+07 14318.6 GPRESSAVG: 15550 3.34269e+13 -2.73278e+08 1762.55 -4.69634e+13 7.7091e+07 -1459.86 3.72944e+13 3.94994e+07 14315.2 ENERGY: 15550 7229.6884 12980.4901 5862.2876 96.8448 -31418.4539 99999999.9999 0.0000 0.0000 8513.1657 99999999.9999 303.9605 99999999.9999 99999999.9999 303.2883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15600 3.34269e+13 -2.73278e+08 1575.76 -4.69634e+13 7.70913e+07 -1219.93 3.72944e+13 3.94988e+07 14229.9 GPRESSURE: 15600 3.34269e+13 -2.73278e+08 1543.39 -4.69634e+13 7.70913e+07 -1204.87 3.72944e+13 3.94988e+07 14202.5 PRESSAVG: 15600 3.34269e+13 -2.73279e+08 1755.93 -4.69634e+13 7.70913e+07 -1177.07 3.72944e+13 3.94995e+07 14219.2 GPRESSAVG: 15600 3.34269e+13 -2.73279e+08 1756.05 -4.69634e+13 7.70913e+07 -1175.58 3.72944e+13 3.94995e+07 14217.8 ENERGY: 15600 7210.3100 12974.0109 5849.2957 92.5526 -31406.6460 99999999.9999 0.0000 0.0000 8416.6510 99999999.9999 300.5145 99999999.9999 99999999.9999 300.8149 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15650 3.34269e+13 -2.73279e+08 2325.23 -4.69634e+13 7.70924e+07 -1963.52 3.72944e+13 3.95011e+07 12959.5 GPRESSURE: 15650 3.34269e+13 -2.73279e+08 2316.69 -4.69634e+13 7.70924e+07 -1975.78 3.72944e+13 3.95011e+07 12973.4 PRESSAVG: 15650 3.34269e+13 -2.73279e+08 2064.03 -4.69634e+13 7.70914e+07 -1231.9 3.72944e+13 3.94997e+07 14378.7 GPRESSAVG: 15650 3.34269e+13 -2.73279e+08 2064.47 -4.69634e+13 7.70914e+07 -1230.49 3.72944e+13 3.94997e+07 14372.9 ENERGY: 15650 7210.9441 12944.1492 5851.9038 106.6170 -31399.6174 99999999.9999 0.0000 0.0000 8427.9980 99999999.9999 300.9196 99999999.9999 99999999.9999 300.1854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15700 3.34269e+13 -2.73279e+08 2142.49 -4.69634e+13 7.70913e+07 -809.643 3.72944e+13 3.94983e+07 14412.1 GPRESSURE: 15700 3.34269e+13 -2.73279e+08 2155.04 -4.69634e+13 7.70913e+07 -851.232 3.72944e+13 3.94983e+07 14377.9 PRESSAVG: 15700 3.34269e+13 -2.73278e+08 1845.51 -4.69634e+13 7.70918e+07 -1360.42 3.72944e+13 3.94993e+07 14443.5 GPRESSAVG: 15700 3.34269e+13 -2.73278e+08 1847.59 -4.69634e+13 7.70918e+07 -1364.27 3.72944e+13 3.94993e+07 14438 ENERGY: 15700 7172.6351 13059.1301 5839.5251 97.2122 -31414.2891 99999999.9999 0.0000 0.0000 8332.3578 99999999.9999 297.5048 99999999.9999 99999999.9999 299.2470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15750 3.34269e+13 -2.7328e+08 2047.05 -4.69634e+13 7.70914e+07 -983.154 3.72944e+13 3.94981e+07 15563.7 GPRESSURE: 15750 3.34269e+13 -2.7328e+08 2073.61 -4.69634e+13 7.70914e+07 -944.603 3.72944e+13 3.94981e+07 15562.1 PRESSAVG: 15750 3.34269e+13 -2.73279e+08 1907.12 -4.69634e+13 7.70916e+07 -1535.17 3.72944e+13 3.9499e+07 14192.5 GPRESSAVG: 15750 3.34269e+13 -2.73279e+08 1908.61 -4.69634e+13 7.70916e+07 -1533.82 3.72944e+13 3.9499e+07 14188.2 ENERGY: 15750 7209.3465 13034.2046 5836.9481 97.6116 -31425.2969 99999999.9999 0.0000 0.0000 8323.3972 99999999.9999 297.1849 99999999.9999 99999999.9999 300.0330 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15800 3.34269e+13 -2.73279e+08 996.29 -4.69634e+13 7.7092e+07 -895.743 3.72944e+13 3.94988e+07 14288.4 GPRESSURE: 15800 3.34269e+13 -2.73279e+08 1000.63 -4.69634e+13 7.7092e+07 -964.91 3.72944e+13 3.94988e+07 14275 PRESSAVG: 15800 3.34269e+13 -2.73279e+08 1818.66 -4.69634e+13 7.70913e+07 -1047.62 3.72944e+13 3.94996e+07 14286.5 GPRESSAVG: 15800 3.34269e+13 -2.73279e+08 1817.23 -4.69634e+13 7.70913e+07 -1050.21 3.72944e+13 3.94996e+07 14280.9 ENERGY: 15800 7206.6790 12870.9529 5890.2965 91.7971 -31408.2669 99999999.9999 0.0000 0.0000 8421.6061 99999999.9999 300.6914 99999999.9999 99999999.9999 299.4206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15850 3.34269e+13 -2.73279e+08 1804.29 -4.69634e+13 7.70919e+07 -1366.02 3.72944e+13 3.9499e+07 15058.6 GPRESSURE: 15850 3.34269e+13 -2.73279e+08 1939.84 -4.69634e+13 7.7092e+07 -1345.54 3.72944e+13 3.9499e+07 15047.7 PRESSAVG: 15850 3.34269e+13 -2.73279e+08 1726.51 -4.69634e+13 7.70918e+07 -1278.52 3.72944e+13 3.94991e+07 14314.4 GPRESSAVG: 15850 3.34269e+13 -2.73279e+08 1727.2 -4.69634e+13 7.70918e+07 -1276.54 3.72944e+13 3.94991e+07 14312.1 ENERGY: 15850 7207.1870 13074.1042 5861.7543 94.5500 -31435.1838 99999999.9999 0.0000 0.0000 8382.1827 99999999.9999 299.2838 99999999.9999 99999999.9999 300.1426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15900 3.34269e+13 -2.73279e+08 1764.15 -4.69634e+13 7.70919e+07 -2009.49 3.72944e+13 3.94999e+07 14148.7 GPRESSURE: 15900 3.34269e+13 -2.73279e+08 1705.69 -4.69634e+13 7.70919e+07 -2000.19 3.72944e+13 3.94998e+07 14131.4 PRESSAVG: 15900 3.34269e+13 -2.73279e+08 2230.22 -4.69634e+13 7.70916e+07 -1347.78 3.72944e+13 3.94998e+07 14328 GPRESSAVG: 15900 3.34269e+13 -2.73279e+08 2229.31 -4.69634e+13 7.70915e+07 -1344.83 3.72944e+13 3.94998e+07 14324.4 ENERGY: 15900 7207.6791 13044.4352 5869.2401 89.7078 -31414.5167 99999999.9999 0.0000 0.0000 8386.1086 99999999.9999 299.4240 99999999.9999 99999999.9999 300.5138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 15950 3.34269e+13 -2.73279e+08 2181.38 -4.69634e+13 7.70912e+07 -205.283 3.72944e+13 3.9499e+07 13164.9 GPRESSURE: 15950 3.34269e+13 -2.73279e+08 2162.96 -4.69634e+13 7.70913e+07 -275.31 3.72944e+13 3.94988e+07 13151.6 PRESSAVG: 15950 3.34269e+13 -2.73279e+08 1816.5 -4.69634e+13 7.70914e+07 -1127.32 3.72944e+13 3.94993e+07 14186.9 GPRESSAVG: 15950 3.34269e+13 -2.73279e+08 1816.82 -4.69634e+13 7.70914e+07 -1129.59 3.72944e+13 3.94993e+07 14180.8 ENERGY: 15950 7251.6067 13023.8124 5849.6901 93.7900 -31416.9974 99999999.9999 0.0000 0.0000 8380.6028 99999999.9999 299.2274 99999999.9999 99999999.9999 300.7185 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16000 3.34269e+13 -2.73278e+08 2335.14 -4.69634e+13 7.70919e+07 -1664.67 3.72944e+13 3.94988e+07 13792 GPRESSURE: 16000 3.34269e+13 -2.73278e+08 2381.85 -4.69634e+13 7.70918e+07 -1706.02 3.72944e+13 3.94987e+07 13858.1 PRESSAVG: 16000 3.34269e+13 -2.73278e+08 2069 -4.69634e+13 7.70916e+07 -1168.7 3.72944e+13 3.94989e+07 14330.7 GPRESSAVG: 16000 3.34269e+13 -2.73278e+08 2068.01 -4.69634e+13 7.70916e+07 -1169.88 3.72944e+13 3.94989e+07 14328.7 TIMING: 16000 CPU: 575.074, 0.0334696/step Wall: 575.074, 0.0334696/step, 2.18482 hours remaining, 70084 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 7202.9377 12989.5731 5828.2882 93.3380 -31425.4092 99999999.9999 0.0000 0.0000 8474.4365 99999999.9999 302.5777 99999999.9999 99999999.9999 300.3820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 PRESSURE: 16050 3.34269e+13 -2.73278e+08 1219.37 -4.69634e+13 7.70918e+07 -1683.24 3.72944e+13 3.95007e+07 15245 GPRESSURE: 16050 3.34269e+13 -2.73278e+08 1237.9 -4.69634e+13 7.70918e+07 -1713.03 3.72944e+13 3.95006e+07 15207.7 PRESSAVG: 16050 3.34269e+13 -2.73279e+08 1687.89 -4.69634e+13 7.70916e+07 -1483.15 3.72944e+13 3.95e+07 14240.3 GPRESSAVG: 16050 3.34269e+13 -2.73279e+08 1689.77 -4.69634e+13 7.70916e+07 -1483.86 3.72944e+13 3.95e+07 14236.2 ENERGY: 16050 7193.8721 12987.9575 5831.2340 81.4539 -31386.8448 99999999.9999 0.0000 0.0000 8542.3487 99999999.9999 305.0025 99999999.9999 99999999.9999 300.9303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16100 3.34269e+13 -2.73278e+08 1701.52 -4.69634e+13 7.7091e+07 -1155.25 3.72944e+13 3.95001e+07 14128.5 GPRESSURE: 16100 3.34269e+13 -2.73278e+08 1631.93 -4.69634e+13 7.7091e+07 -1206.34 3.72944e+13 3.95001e+07 14100.1 PRESSAVG: 16100 3.34269e+13 -2.73279e+08 1860.23 -4.69634e+13 7.70917e+07 -1098.47 3.72944e+13 3.9499e+07 14419.8 GPRESSAVG: 16100 3.34269e+13 -2.73279e+08 1854.59 -4.69634e+13 7.70917e+07 -1097.02 3.72944e+13 3.9499e+07 14414 ENERGY: 16100 7233.6524 13028.0767 5862.4850 92.8430 -31433.9010 99999999.9999 0.0000 0.0000 8492.0976 99999999.9999 303.2083 99999999.9999 99999999.9999 302.4076 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16150 3.34269e+13 -2.73278e+08 1320.94 -4.69634e+13 7.70909e+07 -1011.83 3.72944e+13 3.9499e+07 14508.5 GPRESSURE: 16150 3.34269e+13 -2.73278e+08 1310.98 -4.69634e+13 7.7091e+07 -967.779 3.72944e+13 3.94991e+07 14461.7 PRESSAVG: 16150 3.34269e+13 -2.73279e+08 1673.75 -4.69634e+13 7.70918e+07 -1393.26 3.72944e+13 3.94993e+07 14256.1 GPRESSAVG: 16150 3.34269e+13 -2.73279e+08 1674.74 -4.69634e+13 7.70918e+07 -1390.51 3.72944e+13 3.94993e+07 14251 ENERGY: 16150 7186.8393 13001.5875 5833.3617 88.2986 -31443.2381 99999999.9999 0.0000 0.0000 8491.6914 99999999.9999 303.1938 99999999.9999 99999999.9999 300.5989 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16200 3.34269e+13 -2.73279e+08 2432.03 -4.69634e+13 7.70924e+07 -664.012 3.72944e+13 3.94998e+07 13302.3 GPRESSURE: 16200 3.34269e+13 -2.73279e+08 2393.88 -4.69634e+13 7.70924e+07 -668.767 3.72944e+13 3.95e+07 13299.4 PRESSAVG: 16200 3.34269e+13 -2.73279e+08 1901.87 -4.69634e+13 7.70917e+07 -998.773 3.72944e+13 3.94995e+07 13977.7 GPRESSAVG: 16200 3.34269e+13 -2.73279e+08 1902.25 -4.69634e+13 7.70917e+07 -1002.91 3.72944e+13 3.94995e+07 13975.7 ENERGY: 16200 7175.7855 13022.1844 5852.0980 91.0501 -31422.9777 99999999.9999 0.0000 0.0000 8564.0217 99999999.9999 305.7763 99999999.9999 99999999.9999 301.8968 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16250 3.34269e+13 -2.73279e+08 2077.84 -4.69634e+13 7.70914e+07 -1448.67 3.72944e+13 3.94987e+07 15203.9 GPRESSURE: 16250 3.34269e+13 -2.73279e+08 2072.64 -4.69634e+13 7.70914e+07 -1443.46 3.72944e+13 3.94987e+07 15230.5 PRESSAVG: 16250 3.34269e+13 -2.73278e+08 2134.69 -4.69634e+13 7.70911e+07 -1179.05 3.72944e+13 3.94989e+07 14521.8 GPRESSAVG: 16250 3.34269e+13 -2.73278e+08 2133.18 -4.69634e+13 7.70911e+07 -1177.2 3.72944e+13 3.94989e+07 14520.2 ENERGY: 16250 7202.4896 13047.7045 5853.0103 89.0215 -31420.6020 99999999.9999 0.0000 0.0000 8517.6605 99999999.9999 304.1210 99999999.9999 99999999.9999 302.2341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16300 3.34269e+13 -2.73279e+08 1765.53 -4.69634e+13 7.70913e+07 -1382.52 3.72944e+13 3.94986e+07 15209.9 GPRESSURE: 16300 3.34269e+13 -2.73279e+08 1792.17 -4.69634e+13 7.70913e+07 -1332.08 3.72944e+13 3.94986e+07 15253.3 PRESSAVG: 16300 3.34269e+13 -2.73279e+08 2062.54 -4.69634e+13 7.70915e+07 -1369.77 3.72944e+13 3.94993e+07 14019.5 GPRESSAVG: 16300 3.34269e+13 -2.73279e+08 2063.37 -4.69634e+13 7.70915e+07 -1375.52 3.72944e+13 3.94993e+07 14018 ENERGY: 16300 7263.2551 12984.9610 5822.0162 97.4793 -31389.7804 99999999.9999 0.0000 0.0000 8442.9761 99999999.9999 301.4544 99999999.9999 99999999.9999 302.5287 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16350 3.34269e+13 -2.73279e+08 1464.09 -4.69634e+13 7.7092e+07 -881.698 3.72944e+13 3.94981e+07 13956.3 GPRESSURE: 16350 3.34269e+13 -2.73279e+08 1446.3 -4.69634e+13 7.70919e+07 -873.462 3.72944e+13 3.94981e+07 13956.4 PRESSAVG: 16350 3.34269e+13 -2.73279e+08 1650.86 -4.69634e+13 7.70917e+07 -1486.63 3.72944e+13 3.94994e+07 14390.4 GPRESSAVG: 16350 3.34269e+13 -2.73279e+08 1651.96 -4.69634e+13 7.70917e+07 -1488.55 3.72944e+13 3.94994e+07 14387.8 ENERGY: 16350 7213.6150 12986.7533 5890.4914 95.7587 -31428.1954 99999999.9999 0.0000 0.0000 8422.8211 99999999.9999 300.7348 99999999.9999 99999999.9999 301.7404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 614.295 LOAD: AVG 2.97905 MAX 3.15084 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.962648 LDB: TIME 614.296 LOAD: AVG 2.97905 MAX 3.03805 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.962648 PRESSURE: 16400 3.34269e+13 -2.73279e+08 2013.56 -4.69634e+13 7.70911e+07 -1325.1 3.72944e+13 3.94998e+07 13569.6 GPRESSURE: 16400 3.34269e+13 -2.73279e+08 2016.3 -4.69634e+13 7.70911e+07 -1290.67 3.72944e+13 3.94998e+07 13585.9 PRESSAVG: 16400 3.34269e+13 -2.73279e+08 1856.02 -4.69634e+13 7.70913e+07 -1241.5 3.72944e+13 3.94992e+07 14165.3 GPRESSAVG: 16400 3.34269e+13 -2.73279e+08 1857.94 -4.69634e+13 7.70913e+07 -1237.8 3.72944e+13 3.94992e+07 14161 ENERGY: 16400 7189.8796 12959.5216 5874.3845 83.4479 -31421.2082 99999999.9999 0.0000 0.0000 8465.1153 99999999.9999 302.2449 99999999.9999 99999999.9999 300.8039 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16450 3.34269e+13 -2.73278e+08 1592.42 -4.69634e+13 7.70919e+07 -351.989 3.72944e+13 3.94993e+07 15351.2 GPRESSURE: 16450 3.34269e+13 -2.73278e+08 1559.39 -4.69634e+13 7.7092e+07 -416.95 3.72944e+13 3.94993e+07 15363.7 PRESSAVG: 16450 3.34269e+13 -2.73279e+08 2085.99 -4.69634e+13 7.70915e+07 -1067.1 3.72944e+13 3.94996e+07 14537.7 GPRESSAVG: 16450 3.34269e+13 -2.73279e+08 2086.33 -4.69634e+13 7.70915e+07 -1066.75 3.72944e+13 3.94996e+07 14535.5 ENERGY: 16450 7197.0671 12957.4547 5886.9632 81.8444 -31433.9423 99999999.9999 0.0000 0.0000 8429.3245 99999999.9999 300.9670 99999999.9999 99999999.9999 299.8576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16500 3.34269e+13 -2.73278e+08 1793.24 -4.69634e+13 7.70912e+07 -899.433 3.72944e+13 3.94985e+07 13730 GPRESSURE: 16500 3.34269e+13 -2.73278e+08 1804.78 -4.69634e+13 7.70912e+07 -939.792 3.72944e+13 3.94985e+07 13747.5 PRESSAVG: 16500 3.34269e+13 -2.73279e+08 2042.81 -4.69634e+13 7.70917e+07 -1124.5 3.72944e+13 3.9499e+07 14154.2 GPRESSAVG: 16500 3.34269e+13 -2.73279e+08 2042.49 -4.69634e+13 7.70917e+07 -1127.05 3.72944e+13 3.9499e+07 14147.5 TIMING: 16500 CPU: 591.646, 0.0331422/step Wall: 591.645, 0.0331422/step, 2.15885 hours remaining, 70061 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16500 7225.5089 12995.9761 5837.3502 101.4743 -31452.1298 99999999.9999 0.0000 0.0000 8476.0240 99999999.9999 302.6344 99999999.9999 99999999.9999 300.6172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16550 3.34269e+13 -2.73279e+08 1905.38 -4.69634e+13 7.70914e+07 -822.563 3.72944e+13 3.94997e+07 14348.1 GPRESSURE: 16550 3.34269e+13 -2.73279e+08 1868.25 -4.69634e+13 7.70914e+07 -823.591 3.72944e+13 3.94997e+07 14310.4 PRESSAVG: 16550 3.34269e+13 -2.73279e+08 1855.2 -4.69634e+13 7.70916e+07 -1284.3 3.72944e+13 3.94992e+07 14624.3 GPRESSAVG: 16550 3.34269e+13 -2.73279e+08 1853.09 -4.69634e+13 7.70916e+07 -1285.63 3.72944e+13 3.94992e+07 14622.9 ENERGY: 16550 7168.3137 13030.6163 5884.1581 89.2948 -31406.9543 99999999.9999 0.0000 0.0000 8438.7546 99999999.9999 301.3037 99999999.9999 99999999.9999 300.5661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16600 3.34269e+13 -2.73278e+08 1705.44 -4.69634e+13 7.70915e+07 -1690.2 3.72944e+13 3.94996e+07 13652.5 GPRESSURE: 16600 3.34269e+13 -2.73278e+08 1657.69 -4.69634e+13 7.70915e+07 -1736.31 3.72944e+13 3.94995e+07 13613.2 PRESSAVG: 16600 3.34269e+13 -2.73279e+08 1602.39 -4.69634e+13 7.70915e+07 -1083.7 3.72944e+13 3.94994e+07 13926.8 GPRESSAVG: 16600 3.34269e+13 -2.73279e+08 1602.1 -4.69634e+13 7.70915e+07 -1084.95 3.72944e+13 3.94994e+07 13923.1 ENERGY: 16600 7184.3525 13006.2200 5880.5203 98.9598 -31401.1476 99999999.9999 0.0000 0.0000 8428.1085 99999999.9999 300.9236 99999999.9999 99999999.9999 300.7711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16650 3.34269e+13 -2.73278e+08 2149.98 -4.69634e+13 7.70917e+07 -1347.14 3.72944e+13 3.94991e+07 14579.5 GPRESSURE: 16650 3.34269e+13 -2.73278e+08 2147.42 -4.69634e+13 7.70917e+07 -1325.26 3.72944e+13 3.94992e+07 14616.2 PRESSAVG: 16650 3.34269e+13 -2.73279e+08 2183.05 -4.69634e+13 7.70914e+07 -1493.88 3.72944e+13 3.94992e+07 14314.5 GPRESSAVG: 16650 3.34269e+13 -2.73279e+08 2185.88 -4.69634e+13 7.70914e+07 -1492.21 3.72944e+13 3.94992e+07 14315.9 ENERGY: 16650 7263.6843 13020.8509 5876.9565 94.5392 -31406.3452 99999999.9999 0.0000 0.0000 8440.5330 99999999.9999 301.3672 99999999.9999 99999999.9999 301.6919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16700 3.34269e+13 -2.73279e+08 1279.35 -4.69634e+13 7.70913e+07 -922.361 3.72944e+13 3.9499e+07 14882.6 GPRESSURE: 16700 3.34269e+13 -2.73279e+08 1254.24 -4.69634e+13 7.70912e+07 -946.85 3.72944e+13 3.9499e+07 14889.3 PRESSAVG: 16700 3.34269e+13 -2.73279e+08 1999.36 -4.69634e+13 7.70917e+07 -1435.77 3.72944e+13 3.94993e+07 14350.8 GPRESSAVG: 16700 3.34269e+13 -2.73279e+08 1994.72 -4.69634e+13 7.70917e+07 -1437.02 3.72944e+13 3.94993e+07 14348.7 ENERGY: 16700 7177.9707 13036.4912 5869.1416 87.8120 -31413.1945 99999999.9999 0.0000 0.0000 8420.2996 99999999.9999 300.6448 99999999.9999 99999999.9999 300.9555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16750 3.34269e+13 -2.73279e+08 1386.59 -4.69634e+13 7.70909e+07 -728.375 3.72944e+13 3.94994e+07 14725.9 GPRESSURE: 16750 3.34269e+13 -2.73279e+08 1376.96 -4.69634e+13 7.70909e+07 -745.417 3.72944e+13 3.94993e+07 14682.9 PRESSAVG: 16750 3.34269e+13 -2.73278e+08 1712.68 -4.69634e+13 7.70913e+07 -1146.98 3.72944e+13 3.94992e+07 14397.3 GPRESSAVG: 16750 3.34269e+13 -2.73278e+08 1716.05 -4.69634e+13 7.70913e+07 -1149.45 3.72944e+13 3.94991e+07 14391.8 ENERGY: 16750 7190.5164 13088.9221 5850.4035 92.8209 -31404.0547 99999999.9999 0.0000 0.0000 8371.2487 99999999.9999 298.8934 99999999.9999 99999999.9999 300.8713 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16800 3.34269e+13 -2.73278e+08 2060.84 -4.69634e+13 7.70906e+07 -1021.64 3.72944e+13 3.94993e+07 14793.9 GPRESSURE: 16800 3.34269e+13 -2.73278e+08 2003.48 -4.69634e+13 7.70906e+07 -1006.72 3.72944e+13 3.94993e+07 14808.4 PRESSAVG: 16800 3.34269e+13 -2.73279e+08 1848.55 -4.69634e+13 7.70916e+07 -1229.23 3.72944e+13 3.94992e+07 14397.2 GPRESSAVG: 16800 3.34269e+13 -2.73279e+08 1844.99 -4.69634e+13 7.70916e+07 -1229.32 3.72944e+13 3.94992e+07 14395.1 ENERGY: 16800 7216.1785 13008.6936 5856.7193 88.5347 -31429.9737 99999999.9999 0.0000 0.0000 8445.1527 99999999.9999 301.5322 99999999.9999 99999999.9999 301.0324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16850 3.34269e+13 -2.73278e+08 2091.24 -4.69634e+13 7.70912e+07 -900.084 3.72944e+13 3.94988e+07 14120.5 GPRESSURE: 16850 3.34269e+13 -2.73278e+08 2175.08 -4.69634e+13 7.70911e+07 -922.904 3.72944e+13 3.94988e+07 14090.7 PRESSAVG: 16850 3.34269e+13 -2.73279e+08 2027.45 -4.69634e+13 7.70911e+07 -1159.8 3.72944e+13 3.94994e+07 14222.7 GPRESSAVG: 16850 3.34269e+13 -2.73279e+08 2028.78 -4.69634e+13 7.70911e+07 -1158.65 3.72944e+13 3.94994e+07 14219.8 ENERGY: 16850 7238.2246 13084.6209 5828.3693 89.6128 -31407.3285 99999999.9999 0.0000 0.0000 8449.9175 99999999.9999 301.7023 99999999.9999 99999999.9999 301.6320 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16900 3.34269e+13 -2.73278e+08 1913.95 -4.69634e+13 7.70913e+07 -1169.08 3.72944e+13 3.94986e+07 13540.6 GPRESSURE: 16900 3.34269e+13 -2.73277e+08 1933.51 -4.69634e+13 7.70913e+07 -1190.04 3.72944e+13 3.94987e+07 13588.7 PRESSAVG: 16900 3.34269e+13 -2.73278e+08 2045.24 -4.69634e+13 7.70916e+07 -934.205 3.72944e+13 3.94989e+07 14238.9 GPRESSAVG: 16900 3.34269e+13 -2.73278e+08 2045.38 -4.69634e+13 7.70916e+07 -932.685 3.72944e+13 3.94989e+07 14235.2 ENERGY: 16900 7139.0181 13048.8571 5876.5778 94.8139 -31417.5080 99999999.9999 0.0000 0.0000 8505.6652 99999999.9999 303.6927 99999999.9999 99999999.9999 301.2601 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 16950 3.34269e+13 -2.73279e+08 1947.19 -4.69634e+13 7.70918e+07 -1665.28 3.72944e+13 3.9498e+07 14331.3 GPRESSURE: 16950 3.34269e+13 -2.73279e+08 1989.86 -4.69634e+13 7.70918e+07 -1674.29 3.72944e+13 3.94978e+07 14348.6 PRESSAVG: 16950 3.34269e+13 -2.73279e+08 2033.06 -4.69634e+13 7.70918e+07 -1338.73 3.72944e+13 3.94991e+07 14148.1 GPRESSAVG: 16950 3.34269e+13 -2.73279e+08 2036.19 -4.69634e+13 7.70918e+07 -1337.88 3.72944e+13 3.94991e+07 14147.6 ENERGY: 16950 7202.7171 12958.0888 5878.3209 93.0800 -31398.2964 99999999.9999 0.0000 0.0000 8452.3155 99999999.9999 301.7879 99999999.9999 99999999.9999 301.2672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17000 3.34269e+13 -2.73279e+08 2068.86 -4.69634e+13 7.70918e+07 -1156.96 3.72944e+13 3.95005e+07 14436.4 GPRESSURE: 17000 3.34269e+13 -2.73279e+08 2040.08 -4.69634e+13 7.70918e+07 -1138.08 3.72944e+13 3.95005e+07 14421.7 PRESSAVG: 17000 3.34269e+13 -2.73279e+08 2004.93 -4.69634e+13 7.70917e+07 -1212.06 3.72944e+13 3.94996e+07 14407.1 GPRESSAVG: 17000 3.34269e+13 -2.73279e+08 1999.8 -4.69634e+13 7.70917e+07 -1213.03 3.72944e+13 3.94996e+07 14403.5 TIMING: 17000 CPU: 608.056, 0.0328207/step Wall: 608.056, 0.0328207/step, 2.13334 hours remaining, 70186 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 7187.9637 13074.0537 5818.5784 91.3726 -31397.9665 99999999.9999 0.0000 0.0000 8415.1824 99999999.9999 300.4621 99999999.9999 99999999.9999 301.4328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17050 3.34269e+13 -2.73279e+08 1919.06 -4.69634e+13 7.7092e+07 -1905.75 3.72944e+13 3.94991e+07 15106.8 GPRESSURE: 17050 3.34269e+13 -2.73279e+08 1932.98 -4.69634e+13 7.7092e+07 -1927.49 3.72944e+13 3.94991e+07 15074.7 PRESSAVG: 17050 3.34269e+13 -2.73278e+08 1967.8 -4.69634e+13 7.70915e+07 -1272.37 3.72944e+13 3.94993e+07 14145.8 GPRESSAVG: 17050 3.34269e+13 -2.73278e+08 1971.11 -4.69634e+13 7.70915e+07 -1273.41 3.72944e+13 3.94993e+07 14138.9 ENERGY: 17050 7208.5858 13031.5175 5825.6285 101.2352 -31386.7312 99999999.9999 0.0000 0.0000 8417.9804 99999999.9999 300.5620 99999999.9999 99999999.9999 301.0889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17100 3.34269e+13 -2.73278e+08 1779.75 -4.69634e+13 7.70927e+07 -2032.62 3.72944e+13 3.94997e+07 14037.1 GPRESSURE: 17100 3.34269e+13 -2.73278e+08 1790.3 -4.69634e+13 7.70927e+07 -2053.16 3.72944e+13 3.94996e+07 14054.2 PRESSAVG: 17100 3.34269e+13 -2.73279e+08 1698.04 -4.69634e+13 7.70915e+07 -1539.86 3.72944e+13 3.9499e+07 14409.4 GPRESSAVG: 17100 3.34269e+13 -2.73279e+08 1697.9 -4.69634e+13 7.70915e+07 -1539.03 3.72944e+13 3.9499e+07 14410.6 ENERGY: 17100 7182.0960 12994.4943 5831.7889 94.1414 -31386.0285 99999999.9999 0.0000 0.0000 8399.3648 99999999.9999 299.8973 99999999.9999 99999999.9999 300.6376 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17150 3.34269e+13 -2.73278e+08 2332.6 -4.69634e+13 7.70912e+07 -1391.38 3.72944e+13 3.94993e+07 14315.9 GPRESSURE: 17150 3.34269e+13 -2.73278e+08 2363.32 -4.69634e+13 7.70912e+07 -1417.83 3.72944e+13 3.94994e+07 14387.7 PRESSAVG: 17150 3.34269e+13 -2.73279e+08 2124.32 -4.69634e+13 7.70918e+07 -1201.13 3.72944e+13 3.94993e+07 14365.5 GPRESSAVG: 17150 3.34269e+13 -2.73279e+08 2123.28 -4.69634e+13 7.70918e+07 -1203.62 3.72944e+13 3.94993e+07 14363 ENERGY: 17150 7178.2432 13033.1516 5809.9973 105.1408 -31414.4026 99999999.9999 0.0000 0.0000 8410.1053 99999999.9999 300.2808 99999999.9999 99999999.9999 299.6512 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17200 3.34269e+13 -2.73278e+08 2496.54 -4.69634e+13 7.70908e+07 -1342.71 3.72944e+13 3.9499e+07 14012.4 GPRESSURE: 17200 3.34269e+13 -2.73278e+08 2551.87 -4.69634e+13 7.70908e+07 -1312.39 3.72944e+13 3.9499e+07 13975.1 PRESSAVG: 17200 3.34269e+13 -2.73278e+08 1781.3 -4.69634e+13 7.70912e+07 -1201.28 3.72944e+13 3.94994e+07 14206.2 GPRESSAVG: 17200 3.34269e+13 -2.73278e+08 1782.94 -4.69634e+13 7.70912e+07 -1202.45 3.72944e+13 3.94994e+07 14206.4 ENERGY: 17200 7186.2648 12932.8603 5845.7350 99.2333 -31382.8282 99999999.9999 0.0000 0.0000 8473.6744 99999999.9999 302.5505 99999999.9999 99999999.9999 299.3029 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17250 3.34269e+13 -2.73279e+08 1488.48 -4.69634e+13 7.70911e+07 -1655.28 3.72944e+13 3.95005e+07 13950.6 GPRESSURE: 17250 3.34269e+13 -2.73279e+08 1488.98 -4.69634e+13 7.70911e+07 -1683.03 3.72944e+13 3.95005e+07 13952.2 PRESSAVG: 17250 3.34269e+13 -2.73278e+08 2023.76 -4.69634e+13 7.70915e+07 -1385.7 3.72944e+13 3.94999e+07 13925.7 GPRESSAVG: 17250 3.34269e+13 -2.73278e+08 2024.82 -4.69634e+13 7.70915e+07 -1382.74 3.72944e+13 3.94999e+07 13919.8 ENERGY: 17250 7202.6701 13136.0039 5784.1708 96.8974 -31395.8218 99999999.9999 0.0000 0.0000 8298.3412 99999999.9999 296.2903 99999999.9999 99999999.9999 299.4720 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17300 3.34269e+13 -2.73278e+08 1454.34 -4.69634e+13 7.70917e+07 -197.395 3.72944e+13 3.94993e+07 14221.3 GPRESSURE: 17300 3.34269e+13 -2.73278e+08 1457.37 -4.69634e+13 7.70916e+07 -201.649 3.72944e+13 3.94993e+07 14235.2 PRESSAVG: 17300 3.34269e+13 -2.73279e+08 1797.7 -4.69634e+13 7.70911e+07 -898.896 3.72944e+13 3.94987e+07 14306.9 GPRESSAVG: 17300 3.34269e+13 -2.73279e+08 1796.74 -4.69634e+13 7.70911e+07 -899.789 3.72944e+13 3.94987e+07 14302.2 ENERGY: 17300 7201.3683 13123.4956 5793.4143 86.3078 -31421.3869 99999999.9999 0.0000 0.0000 8395.8215 99999999.9999 299.7708 99999999.9999 99999999.9999 299.6987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17350 3.34269e+13 -2.73279e+08 2193.02 -4.69634e+13 7.70909e+07 -1759.25 3.72944e+13 3.9501e+07 14634 GPRESSURE: 17350 3.34269e+13 -2.73279e+08 2166.7 -4.69634e+13 7.70909e+07 -1706.11 3.72944e+13 3.9501e+07 14564.6 PRESSAVG: 17350 3.34269e+13 -2.73278e+08 2047.98 -4.69634e+13 7.7091e+07 -1261.42 3.72944e+13 3.94991e+07 14536.6 GPRESSAVG: 17350 3.34269e+13 -2.73278e+08 2049.05 -4.69634e+13 7.7091e+07 -1262.1 3.72944e+13 3.94991e+07 14536.7 ENERGY: 17350 7241.4976 12997.9570 5816.2197 95.5221 -31405.4554 99999999.9999 0.0000 0.0000 8420.1100 99999999.9999 300.6380 99999999.9999 99999999.9999 299.7617 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17400 3.34269e+13 -2.73278e+08 1671.86 -4.69634e+13 7.70922e+07 -696.306 3.72944e+13 3.94991e+07 14083.9 GPRESSURE: 17400 3.34269e+13 -2.73278e+08 1739.92 -4.69634e+13 7.70922e+07 -681.213 3.72944e+13 3.94992e+07 14069.1 PRESSAVG: 17400 3.34269e+13 -2.73278e+08 2041.62 -4.69634e+13 7.70913e+07 -1206.49 3.72944e+13 3.94993e+07 14247 GPRESSAVG: 17400 3.34269e+13 -2.73278e+08 2040.35 -4.69634e+13 7.70913e+07 -1206.73 3.72944e+13 3.94993e+07 14240.3 ENERGY: 17400 7202.9812 13048.9588 5800.0094 90.1051 -31418.7003 99999999.9999 0.0000 0.0000 8422.3172 99999999.9999 300.7168 99999999.9999 99999999.9999 299.9260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17450 3.34269e+13 -2.73279e+08 2351.24 -4.69634e+13 7.70918e+07 -1073.82 3.72944e+13 3.95012e+07 14380.6 GPRESSURE: 17450 3.34269e+13 -2.73279e+08 2359.86 -4.69634e+13 7.70918e+07 -1083.76 3.72944e+13 3.95012e+07 14390 PRESSAVG: 17450 3.34269e+13 -2.73278e+08 2066 -4.69634e+13 7.70917e+07 -1117.35 3.72944e+13 3.94994e+07 14213.4 GPRESSAVG: 17450 3.34269e+13 -2.73278e+08 2066.6 -4.69634e+13 7.70917e+07 -1115.56 3.72944e+13 3.94995e+07 14212.9 ENERGY: 17450 7174.9074 13008.6108 5824.6605 95.7013 -31379.2173 99999999.9999 0.0000 0.0000 8469.5496 99999999.9999 302.4032 99999999.9999 99999999.9999 301.6349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17500 3.34269e+13 -2.7328e+08 997.843 -4.69634e+13 7.70919e+07 -1417.29 3.72944e+13 3.94997e+07 14519.1 GPRESSURE: 17500 3.34269e+13 -2.7328e+08 988.755 -4.69634e+13 7.7092e+07 -1434.44 3.72944e+13 3.94997e+07 14501.3 PRESSAVG: 17500 3.34269e+13 -2.73279e+08 1773.31 -4.69634e+13 7.70919e+07 -1334.6 3.72944e+13 3.94992e+07 14018.6 GPRESSAVG: 17500 3.34269e+13 -2.73279e+08 1774.15 -4.69634e+13 7.70919e+07 -1337.67 3.72944e+13 3.94992e+07 14016.7 TIMING: 17500 CPU: 624.616, 0.0331208/step Wall: 624.616, 0.0331208/step, 2.14825 hours remaining, 70069 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17500 7226.0844 12861.0339 5849.7169 104.3117 -31401.6687 99999999.9999 0.0000 0.0000 8520.3353 99999999.9999 304.2165 99999999.9999 99999999.9999 301.8238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17550 3.34269e+13 -2.73278e+08 2165.4 -4.69634e+13 7.70912e+07 -1515.69 3.72944e+13 3.94994e+07 13893.4 GPRESSURE: 17550 3.34269e+13 -2.73278e+08 2095.42 -4.69634e+13 7.70912e+07 -1502.45 3.72944e+13 3.94994e+07 13924.7 PRESSAVG: 17550 3.34269e+13 -2.73279e+08 2020.57 -4.69634e+13 7.70918e+07 -1727.02 3.72944e+13 3.94994e+07 14695.1 GPRESSAVG: 17550 3.34269e+13 -2.73279e+08 2019.51 -4.69634e+13 7.70918e+07 -1720.33 3.72944e+13 3.94994e+07 14691.5 ENERGY: 17550 7195.5618 13035.3320 5857.3793 87.4288 -31421.1786 99999999.9999 0.0000 0.0000 8324.6980 99999999.9999 297.2313 99999999.9999 99999999.9999 300.6512 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17600 3.34269e+13 -2.73278e+08 2130.37 -4.69634e+13 7.7091e+07 -1439.09 3.72944e+13 3.94995e+07 15572.5 GPRESSURE: 17600 3.34269e+13 -2.73278e+08 2175.52 -4.69634e+13 7.7091e+07 -1414.1 3.72944e+13 3.94995e+07 15565.1 PRESSAVG: 17600 3.34269e+13 -2.73278e+08 1835.94 -4.69634e+13 7.70913e+07 -1182.08 3.72944e+13 3.94993e+07 14178.4 GPRESSAVG: 17600 3.34269e+13 -2.73278e+08 1830.92 -4.69634e+13 7.70912e+07 -1185.75 3.72944e+13 3.94993e+07 14175 ENERGY: 17600 7204.1343 12918.2538 5818.4439 92.7746 -31424.7491 99999999.9999 0.0000 0.0000 8581.3460 99999999.9999 306.3949 99999999.9999 99999999.9999 300.4485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17650 3.34269e+13 -2.73278e+08 1632.99 -4.69634e+13 7.70914e+07 -1321.46 3.72944e+13 3.9498e+07 12836.8 GPRESSURE: 17650 3.34269e+13 -2.73278e+08 1628.94 -4.69634e+13 7.70914e+07 -1280.78 3.72944e+13 3.9498e+07 12839.7 PRESSAVG: 17650 3.34269e+13 -2.73278e+08 1672.47 -4.69634e+13 7.70914e+07 -1348.59 3.72944e+13 3.94996e+07 14096.5 GPRESSAVG: 17650 3.34269e+13 -2.73278e+08 1679.91 -4.69634e+13 7.70914e+07 -1345.9 3.72944e+13 3.94996e+07 14086.4 ENERGY: 17650 7205.9538 12963.7893 5847.9328 96.0576 -31434.0844 99999999.9999 0.0000 0.0000 8422.7154 99999999.9999 300.7310 99999999.9999 99999999.9999 299.5993 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17700 3.34269e+13 -2.73279e+08 1526.48 -4.69634e+13 7.70911e+07 -1177.95 3.72944e+13 3.94988e+07 14615.9 GPRESSURE: 17700 3.34269e+13 -2.73279e+08 1556.46 -4.69634e+13 7.7091e+07 -1167.3 3.72944e+13 3.94987e+07 14622.5 PRESSAVG: 17700 3.34269e+13 -2.73279e+08 1729.19 -4.69634e+13 7.70914e+07 -1046.54 3.72944e+13 3.9499e+07 14292 GPRESSAVG: 17700 3.34269e+13 -2.73279e+08 1724.18 -4.69634e+13 7.70914e+07 -1050.5 3.72944e+13 3.9499e+07 14293.3 ENERGY: 17700 7181.7987 12994.8344 5880.6813 96.0069 -31410.9441 99999999.9999 0.0000 0.0000 8355.4842 99999999.9999 298.3306 99999999.9999 99999999.9999 299.1761 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17750 3.34269e+13 -2.73278e+08 2571.96 -4.69634e+13 7.7092e+07 -1006.52 3.72944e+13 3.94997e+07 15086.3 GPRESSURE: 17750 3.34269e+13 -2.73278e+08 2552.36 -4.69634e+13 7.7092e+07 -1024.79 3.72944e+13 3.94997e+07 15038.2 PRESSAVG: 17750 3.34269e+13 -2.73279e+08 1972.7 -4.69634e+13 7.70915e+07 -1197.05 3.72944e+13 3.94992e+07 14251.2 GPRESSAVG: 17750 3.34269e+13 -2.73279e+08 1970.86 -4.69634e+13 7.70915e+07 -1196.13 3.72944e+13 3.94992e+07 14243.4 ENERGY: 17750 7212.6739 12996.3397 5899.8237 98.5925 -31423.0148 99999999.9999 0.0000 0.0000 8346.7823 99999999.9999 298.0199 99999999.9999 99999999.9999 299.4308 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17800 3.34269e+13 -2.73279e+08 2785.87 -4.69634e+13 7.70909e+07 -1233.92 3.72944e+13 3.94988e+07 13650.7 GPRESSURE: 17800 3.34269e+13 -2.73279e+08 2796.6 -4.69634e+13 7.70908e+07 -1251.77 3.72944e+13 3.94987e+07 13690.3 PRESSAVG: 17800 3.34269e+13 -2.73279e+08 2344.12 -4.69634e+13 7.70915e+07 -1302.61 3.72944e+13 3.94995e+07 14293.5 GPRESSAVG: 17800 3.34269e+13 -2.73279e+08 2349.74 -4.69634e+13 7.70915e+07 -1298.2 3.72944e+13 3.94995e+07 14291.7 ENERGY: 17800 7176.2045 12884.9878 5855.7107 93.6974 -31413.3333 99999999.9999 0.0000 0.0000 8471.1505 99999999.9999 302.4604 99999999.9999 99999999.9999 299.5096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17850 3.34269e+13 -2.73278e+08 2044.85 -4.69634e+13 7.70919e+07 -1614.56 3.72944e+13 3.94989e+07 15464.2 GPRESSURE: 17850 3.34269e+13 -2.73278e+08 2078.76 -4.69634e+13 7.7092e+07 -1640.76 3.72944e+13 3.94989e+07 15448 PRESSAVG: 17850 3.34269e+13 -2.73279e+08 1602.69 -4.69634e+13 7.70912e+07 -1317.21 3.72944e+13 3.94993e+07 14361.9 GPRESSAVG: 17850 3.34269e+13 -2.73279e+08 1604.02 -4.69634e+13 7.70912e+07 -1322.6 3.72944e+13 3.94993e+07 14360.2 ENERGY: 17850 7199.4478 12985.5459 5834.9961 87.0035 -31412.4289 99999999.9999 0.0000 0.0000 8457.8168 99999999.9999 301.9843 99999999.9999 99999999.9999 299.4209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17900 3.34269e+13 -2.73278e+08 1849.38 -4.69634e+13 7.70923e+07 -1362.51 3.72944e+13 3.95e+07 13426.8 GPRESSURE: 17900 3.34269e+13 -2.73278e+08 1846.69 -4.69634e+13 7.70923e+07 -1380.59 3.72944e+13 3.95e+07 13446.3 PRESSAVG: 17900 3.34269e+13 -2.73279e+08 1988.53 -4.69634e+13 7.70918e+07 -1302.54 3.72944e+13 3.94993e+07 13970 GPRESSAVG: 17900 3.34269e+13 -2.73279e+08 1987.13 -4.69634e+13 7.70918e+07 -1300.04 3.72944e+13 3.94993e+07 13965.2 ENERGY: 17900 7223.9330 12984.7232 5862.6902 90.3285 -31403.9488 99999999.9999 0.0000 0.0000 8359.7431 99999999.9999 298.4826 99999999.9999 99999999.9999 300.0518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 17950 3.34269e+13 -2.73279e+08 2450.93 -4.69634e+13 7.70919e+07 -1955.23 3.72944e+13 3.94994e+07 13751.4 GPRESSURE: 17950 3.34269e+13 -2.73279e+08 2410.05 -4.69634e+13 7.70918e+07 -1964.86 3.72944e+13 3.94994e+07 13813.2 PRESSAVG: 17950 3.34269e+13 -2.73279e+08 2069.44 -4.69634e+13 7.70917e+07 -1182.86 3.72944e+13 3.94989e+07 14268.9 GPRESSAVG: 17950 3.34269e+13 -2.73279e+08 2071.66 -4.69634e+13 7.70917e+07 -1181.82 3.72944e+13 3.94989e+07 14264.2 ENERGY: 17950 7210.6266 13001.3778 5810.2542 87.9379 -31418.7277 99999999.9999 0.0000 0.0000 8355.0586 99999999.9999 298.3154 99999999.9999 99999999.9999 297.9618 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18000 3.34269e+13 -2.73278e+08 2287.1 -4.69634e+13 7.70909e+07 -1606.73 3.72944e+13 3.95e+07 14742.5 GPRESSURE: 18000 3.34269e+13 -2.73278e+08 2282.33 -4.69634e+13 7.7091e+07 -1664.97 3.72944e+13 3.95001e+07 14715.1 PRESSAVG: 18000 3.34269e+13 -2.73279e+08 1907.91 -4.69634e+13 7.70911e+07 -1275.98 3.72944e+13 3.94993e+07 14428 GPRESSAVG: 18000 3.34269e+13 -2.73279e+08 1908.77 -4.69634e+13 7.70911e+07 -1277.74 3.72944e+13 3.94993e+07 14424.4 TIMING: 18000 CPU: 641.099, 0.0329663/step Wall: 641.099, 0.0329663/step, 2.13365 hours remaining, 70099 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 7214.7893 12997.2221 5780.5752 90.5477 -31395.3579 99999999.9999 0.0000 0.0000 8420.5400 99999999.9999 300.6534 99999999.9999 99999999.9999 299.4656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 PRESSURE: 18050 3.34269e+13 -2.73279e+08 2433.6 -4.69634e+13 7.70912e+07 -1593.51 3.72944e+13 3.94985e+07 14080.6 GPRESSURE: 18050 3.34269e+13 -2.7328e+08 2373.7 -4.69634e+13 7.70913e+07 -1641.55 3.72944e+13 3.94985e+07 14078.6 PRESSAVG: 18050 3.34269e+13 -2.73279e+08 2006.88 -4.69634e+13 7.70915e+07 -1388.58 3.72944e+13 3.94994e+07 14360.8 GPRESSAVG: 18050 3.34269e+13 -2.73279e+08 2006.77 -4.69634e+13 7.70915e+07 -1385.83 3.72944e+13 3.94994e+07 14361.5 ENERGY: 18050 7217.9855 12950.0926 5812.5283 91.8420 -31375.3088 99999999.9999 0.0000 0.0000 8375.3676 99999999.9999 299.0405 99999999.9999 99999999.9999 299.5715 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18100 3.34269e+13 -2.73279e+08 1875.86 -4.69634e+13 7.70917e+07 -1432.24 3.72944e+13 3.94989e+07 14703.7 GPRESSURE: 18100 3.34269e+13 -2.73279e+08 1901.34 -4.69634e+13 7.70916e+07 -1440.72 3.72944e+13 3.94989e+07 14718.5 PRESSAVG: 18100 3.34269e+13 -2.73279e+08 1915.53 -4.69634e+13 7.70915e+07 -1312.7 3.72944e+13 3.94995e+07 14045.8 GPRESSAVG: 18100 3.34269e+13 -2.73279e+08 1917.03 -4.69634e+13 7.70915e+07 -1314.2 3.72944e+13 3.94995e+07 14042.4 ENERGY: 18100 7181.4967 12975.1229 5815.0840 93.8434 -31403.4365 99999999.9999 0.0000 0.0000 8376.9768 99999999.9999 299.0979 99999999.9999 99999999.9999 299.0510 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18150 3.34269e+13 -2.73278e+08 1410.48 -4.69634e+13 7.70922e+07 -771.289 3.72944e+13 3.94988e+07 14009.3 GPRESSURE: 18150 3.34269e+13 -2.73278e+08 1406.58 -4.69634e+13 7.70922e+07 -789.469 3.72944e+13 3.94989e+07 13968.9 PRESSAVG: 18150 3.34269e+13 -2.73278e+08 1702.84 -4.69634e+13 7.70916e+07 -1010.12 3.72944e+13 3.94993e+07 14502.2 GPRESSAVG: 18150 3.34269e+13 -2.73278e+08 1700.57 -4.69634e+13 7.70916e+07 -1010.82 3.72944e+13 3.94993e+07 14496.7 ENERGY: 18150 7195.1336 12979.0365 5853.7169 86.0578 -31379.9303 99999999.9999 0.0000 0.0000 8325.1664 99999999.9999 297.2481 99999999.9999 99999999.9999 299.1406 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18200 3.34269e+13 -2.73278e+08 2160.2 -4.69634e+13 7.70911e+07 -1579.44 3.72944e+13 3.94984e+07 14981 GPRESSURE: 18200 3.34269e+13 -2.73278e+08 2168.08 -4.69634e+13 7.70912e+07 -1492.68 3.72944e+13 3.94983e+07 14959.3 PRESSAVG: 18200 3.34269e+13 -2.73278e+08 1791.46 -4.69634e+13 7.70914e+07 -1463.77 3.72944e+13 3.94991e+07 14051.2 GPRESSAVG: 18200 3.34269e+13 -2.73278e+08 1789.14 -4.69634e+13 7.70914e+07 -1460.14 3.72944e+13 3.94991e+07 14046.6 ENERGY: 18200 7185.6658 12919.3253 5847.2391 90.3240 -31395.8378 99999999.9999 0.0000 0.0000 8376.6949 99999999.9999 299.0879 99999999.9999 99999999.9999 297.7858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18250 3.34269e+13 -2.73279e+08 1541.82 -4.69634e+13 7.70918e+07 -1170.6 3.72944e+13 3.95007e+07 14781.2 GPRESSURE: 18250 3.34269e+13 -2.73279e+08 1533.77 -4.69634e+13 7.70917e+07 -1071.87 3.72944e+13 3.95006e+07 14814 PRESSAVG: 18250 3.34269e+13 -2.73279e+08 2032.27 -4.69634e+13 7.70914e+07 -1302.47 3.72944e+13 3.94994e+07 14286.4 GPRESSAVG: 18250 3.34269e+13 -2.73279e+08 2035.52 -4.69634e+13 7.70913e+07 -1302.42 3.72944e+13 3.94994e+07 14284.2 ENERGY: 18250 7158.7001 12946.4228 5838.0699 103.9776 -31397.6287 99999999.9999 0.0000 0.0000 8303.8327 99999999.9999 296.4864 99999999.9999 99999999.9999 297.3990 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18300 3.34269e+13 -2.7328e+08 2019.25 -4.69634e+13 7.70918e+07 -1215.16 3.72944e+13 3.95003e+07 13497.9 GPRESSURE: 18300 3.34269e+13 -2.7328e+08 2016.31 -4.69634e+13 7.70918e+07 -1181.9 3.72944e+13 3.95003e+07 13494.5 PRESSAVG: 18300 3.34269e+13 -2.73279e+08 1746.08 -4.69634e+13 7.70914e+07 -1321.08 3.72944e+13 3.94995e+07 14127.2 GPRESSAVG: 18300 3.34269e+13 -2.73279e+08 1745.97 -4.69634e+13 7.70914e+07 -1319.7 3.72944e+13 3.94995e+07 14123.9 ENERGY: 18300 7134.6732 13000.5224 5800.1645 89.1625 -31364.9161 99999999.9999 0.0000 0.0000 8301.8785 99999999.9999 296.4166 99999999.9999 99999999.9999 297.1537 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18350 3.34269e+13 -2.73278e+08 2716.81 -4.69634e+13 7.70926e+07 -1545.62 3.72944e+13 3.94982e+07 14808.7 GPRESSURE: 18350 3.34269e+13 -2.73278e+08 2700.3 -4.69634e+13 7.70927e+07 -1579.26 3.72944e+13 3.94982e+07 14771.6 PRESSAVG: 18350 3.34269e+13 -2.73279e+08 2221.93 -4.69634e+13 7.70919e+07 -1181 3.72944e+13 3.94993e+07 14586 GPRESSAVG: 18350 3.34269e+13 -2.73279e+08 2223.89 -4.69634e+13 7.7092e+07 -1182 3.72944e+13 3.94993e+07 14580.4 ENERGY: 18350 7199.6338 12957.4212 5801.5149 94.1195 -31388.1236 99999999.9999 0.0000 0.0000 8384.8352 99999999.9999 299.3785 99999999.9999 99999999.9999 297.5137 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18400 3.34269e+13 -2.73278e+08 2246.58 -4.69634e+13 7.70915e+07 -863.086 3.72944e+13 3.95e+07 14082.7 GPRESSURE: 18400 3.34269e+13 -2.73278e+08 2167.41 -4.69634e+13 7.70915e+07 -864.936 3.72944e+13 3.95e+07 14086.6 PRESSAVG: 18400 3.34269e+13 -2.73279e+08 2082.8 -4.69634e+13 7.70918e+07 -1208.7 3.72944e+13 3.94997e+07 14149.7 GPRESSAVG: 18400 3.34269e+13 -2.73279e+08 2077.7 -4.69634e+13 7.70918e+07 -1210.2 3.72944e+13 3.94997e+07 14145.8 ENERGY: 18400 7211.6773 12958.2061 5835.4642 91.0785 -31421.7961 99999999.9999 0.0000 0.0000 8312.3053 99999999.9999 296.7889 99999999.9999 99999999.9999 297.5830 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18450 3.34269e+13 -2.73279e+08 1312.64 -4.69634e+13 7.70909e+07 -1045.38 3.72944e+13 3.94985e+07 14104.3 GPRESSURE: 18450 3.34269e+13 -2.73279e+08 1332.75 -4.69634e+13 7.7091e+07 -1003.06 3.72944e+13 3.94986e+07 14105.9 PRESSAVG: 18450 3.34269e+13 -2.73279e+08 2176.59 -4.69634e+13 7.70922e+07 -1035.22 3.72944e+13 3.94994e+07 14402.3 GPRESSAVG: 18450 3.34269e+13 -2.73279e+08 2177.42 -4.69634e+13 7.70922e+07 -1031.83 3.72944e+13 3.94994e+07 14397.8 ENERGY: 18450 7210.5052 12930.0029 5856.8439 89.8270 -31433.9407 99999999.9999 0.0000 0.0000 8297.0203 99999999.9999 296.2431 99999999.9999 99999999.9999 297.7905 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18500 3.34269e+13 -2.73278e+08 1917.51 -4.69634e+13 7.70913e+07 -671.236 3.72944e+13 3.94996e+07 12822.4 GPRESSURE: 18500 3.34269e+13 -2.73278e+08 1894.02 -4.69634e+13 7.70913e+07 -721.302 3.72944e+13 3.94997e+07 12806.3 PRESSAVG: 18500 3.34269e+13 -2.73279e+08 1933.9 -4.69634e+13 7.70916e+07 -1252.93 3.72944e+13 3.94992e+07 13992.4 GPRESSAVG: 18500 3.34269e+13 -2.73279e+08 1933.03 -4.69634e+13 7.70916e+07 -1255.91 3.72944e+13 3.94992e+07 13987.5 TIMING: 18500 CPU: 657.579, 0.0329589/step Wall: 657.579, 0.0329589/step, 2.12859 hours remaining, 70055 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18500 7175.9241 12968.7706 5793.4469 90.2016 -31409.3031 99999999.9999 0.0000 0.0000 8357.1774 99999999.9999 298.3910 99999999.9999 99999999.9999 297.1793 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18550 3.34269e+13 -2.73279e+08 1988.31 -4.69634e+13 7.70914e+07 -1387.9 3.72944e+13 3.94976e+07 14592.9 GPRESSURE: 18550 3.34269e+13 -2.73279e+08 1951.95 -4.69634e+13 7.70914e+07 -1390.8 3.72944e+13 3.94977e+07 14603.6 PRESSAVG: 18550 3.34269e+13 -2.73278e+08 1661.68 -4.69634e+13 7.70917e+07 -1393.55 3.72944e+13 3.94993e+07 14520.3 GPRESSAVG: 18550 3.34269e+13 -2.73278e+08 1665.49 -4.69634e+13 7.70917e+07 -1392.45 3.72944e+13 3.94993e+07 14516.1 ENERGY: 18550 7164.0726 12923.6186 5832.1069 88.8614 -31381.2500 99999999.9999 0.0000 0.0000 8320.6559 99999999.9999 297.0870 99999999.9999 99999999.9999 297.7122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18600 3.34269e+13 -2.73278e+08 1874.6 -4.69634e+13 7.70917e+07 -1654.43 3.72944e+13 3.94996e+07 14344.3 GPRESSURE: 18600 3.34269e+13 -2.73278e+08 1888.39 -4.69634e+13 7.70916e+07 -1634.94 3.72944e+13 3.94996e+07 14361.8 PRESSAVG: 18600 3.34269e+13 -2.73279e+08 1842.47 -4.69634e+13 7.70915e+07 -1279.91 3.72944e+13 3.94995e+07 14001.6 GPRESSAVG: 18600 3.34269e+13 -2.73279e+08 1844.87 -4.69634e+13 7.70915e+07 -1281.21 3.72944e+13 3.94995e+07 14000.6 ENERGY: 18600 7190.6056 12824.7250 5833.1473 94.7666 -31403.7557 99999999.9999 0.0000 0.0000 8495.8196 99999999.9999 303.3412 99999999.9999 99999999.9999 298.2090 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18650 3.34269e+13 -2.73279e+08 1708.89 -4.69634e+13 7.70912e+07 -1157.76 3.72944e+13 3.94996e+07 14611.8 GPRESSURE: 18650 3.34269e+13 -2.73279e+08 1725.65 -4.69634e+13 7.70911e+07 -1212.18 3.72944e+13 3.94995e+07 14602.3 PRESSAVG: 18650 3.34269e+13 -2.73279e+08 1926.77 -4.69634e+13 7.70917e+07 -1478.81 3.72944e+13 3.94989e+07 14497.8 GPRESSAVG: 18650 3.34269e+13 -2.73279e+08 1925.27 -4.69634e+13 7.70917e+07 -1479.52 3.72944e+13 3.94989e+07 14494.7 ENERGY: 18650 7185.3096 12902.5990 5853.8179 90.4148 -31370.8012 99999999.9999 0.0000 0.0000 8378.2551 99999999.9999 299.1436 99999999.9999 99999999.9999 297.2484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18700 3.34269e+13 -2.73278e+08 1643.21 -4.69634e+13 7.70923e+07 -780.975 3.72944e+13 3.95007e+07 13686.9 GPRESSURE: 18700 3.34269e+13 -2.73278e+08 1708.44 -4.69634e+13 7.70923e+07 -753.026 3.72944e+13 3.95008e+07 13631.1 PRESSAVG: 18700 3.34269e+13 -2.73279e+08 2132.73 -4.69634e+13 7.70913e+07 -1004.39 3.72944e+13 3.94992e+07 14076 GPRESSAVG: 18700 3.34269e+13 -2.73279e+08 2133.42 -4.69634e+13 7.70913e+07 -1004.09 3.72944e+13 3.94992e+07 14069.1 ENERGY: 18700 7168.9911 12848.5563 5832.4190 94.1704 -31349.1389 99999999.9999 0.0000 0.0000 8398.4858 99999999.9999 299.8659 99999999.9999 99999999.9999 297.6987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18750 3.34269e+13 -2.73278e+08 1577.62 -4.69634e+13 7.70915e+07 -1398.84 3.72944e+13 3.94993e+07 15823.8 GPRESSURE: 18750 3.34269e+13 -2.73278e+08 1531.61 -4.69634e+13 7.70914e+07 -1415.17 3.72944e+13 3.94994e+07 15880.2 PRESSAVG: 18750 3.34269e+13 -2.73278e+08 1830.13 -4.69634e+13 7.7092e+07 -1153.37 3.72944e+13 3.94995e+07 14424 GPRESSAVG: 18750 3.34269e+13 -2.73278e+08 1830.11 -4.69634e+13 7.7092e+07 -1153.92 3.72944e+13 3.94995e+07 14420.6 ENERGY: 18750 7179.5706 12924.3294 5823.9428 80.1706 -31384.7991 99999999.9999 0.0000 0.0000 8358.1049 99999999.9999 298.4241 99999999.9999 99999999.9999 297.4770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18800 3.34269e+13 -2.73279e+08 1715.52 -4.69634e+13 7.70912e+07 -1107.96 3.72944e+13 3.94981e+07 13209.8 GPRESSURE: 18800 3.34269e+13 -2.73279e+08 1711.47 -4.69634e+13 7.70911e+07 -1154.16 3.72944e+13 3.94981e+07 13210.4 PRESSAVG: 18800 3.34269e+13 -2.73279e+08 1826.87 -4.69634e+13 7.7091e+07 -1170.34 3.72944e+13 3.94993e+07 14309.3 GPRESSAVG: 18800 3.34269e+13 -2.73279e+08 1827.31 -4.69634e+13 7.7091e+07 -1170.45 3.72944e+13 3.94993e+07 14311.4 ENERGY: 18800 7229.8061 13014.0804 5842.3180 84.2435 -31394.8265 99999999.9999 0.0000 0.0000 8375.1046 99999999.9999 299.0311 99999999.9999 99999999.9999 298.3231 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18850 3.34269e+13 -2.73278e+08 1389.73 -4.69634e+13 7.70907e+07 -1131.64 3.72944e+13 3.95001e+07 14033 GPRESSURE: 18850 3.34269e+13 -2.73278e+08 1374.79 -4.69634e+13 7.70906e+07 -1126.99 3.72944e+13 3.95001e+07 14078.6 PRESSAVG: 18850 3.34269e+13 -2.73279e+08 1914.46 -4.69634e+13 7.70912e+07 -1385.85 3.72944e+13 3.94997e+07 14293.5 GPRESSAVG: 18850 3.34269e+13 -2.73279e+08 1910.81 -4.69634e+13 7.70912e+07 -1384.89 3.72944e+13 3.94997e+07 14286.9 ENERGY: 18850 7214.0126 12908.0579 5853.1883 81.2830 -31393.2028 99999999.9999 0.0000 0.0000 8405.7695 99999999.9999 300.1260 99999999.9999 99999999.9999 298.8262 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18900 3.34269e+13 -2.73279e+08 1367.31 -4.69634e+13 7.70918e+07 -1294.27 3.72944e+13 3.94999e+07 13513.8 GPRESSURE: 18900 3.34269e+13 -2.73279e+08 1362.24 -4.69634e+13 7.70919e+07 -1272.81 3.72944e+13 3.95e+07 13513.3 PRESSAVG: 18900 3.34269e+13 -2.73278e+08 1906.16 -4.69634e+13 7.70912e+07 -1169.21 3.72944e+13 3.94993e+07 14264.1 GPRESSAVG: 18900 3.34269e+13 -2.73278e+08 1907.11 -4.69634e+13 7.70912e+07 -1170.05 3.72944e+13 3.94993e+07 14263.9 ENERGY: 18900 7147.6527 12944.0150 5802.2607 100.4912 -31357.9378 99999999.9999 0.0000 0.0000 8424.7188 99999999.9999 300.8026 99999999.9999 99999999.9999 298.3616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 18950 3.34269e+13 -2.73278e+08 2735.75 -4.69634e+13 7.70912e+07 -1379.38 3.72944e+13 3.94996e+07 15216.2 GPRESSURE: 18950 3.34269e+13 -2.73278e+08 2691.54 -4.69634e+13 7.70913e+07 -1308.76 3.72944e+13 3.94995e+07 15179.4 PRESSAVG: 18950 3.34269e+13 -2.73279e+08 1790.29 -4.69634e+13 7.70918e+07 -1147.71 3.72944e+13 3.94996e+07 14377.2 GPRESSAVG: 18950 3.34269e+13 -2.73279e+08 1789.02 -4.69634e+13 7.70918e+07 -1149.09 3.72944e+13 3.94996e+07 14369.5 ENERGY: 18950 7187.6535 13030.3052 5796.8620 89.7792 -31394.3111 99999999.9999 0.0000 0.0000 8371.5002 99999999.9999 298.9024 99999999.9999 99999999.9999 298.8382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19000 3.34269e+13 -2.73278e+08 2359.91 -4.69634e+13 7.70916e+07 -1310.36 3.72944e+13 3.94985e+07 13736.9 GPRESSURE: 19000 3.34269e+13 -2.73278e+08 2387.21 -4.69634e+13 7.70915e+07 -1269.2 3.72944e+13 3.94984e+07 13773.2 PRESSAVG: 19000 3.34269e+13 -2.73279e+08 2183.41 -4.69634e+13 7.70916e+07 -1365.76 3.72944e+13 3.94996e+07 14378.2 GPRESSAVG: 19000 3.34269e+13 -2.73279e+08 2189.28 -4.69634e+13 7.70916e+07 -1361.73 3.72944e+13 3.94996e+07 14374.7 TIMING: 19000 CPU: 674.049, 0.0329407/step Wall: 674.049, 0.0329407/step, 2.12284 hours remaining, 70215 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 7214.7240 13033.7507 5819.1965 92.3433 -31361.7107 99999999.9999 0.0000 0.0000 8301.3677 99999999.9999 296.3983 99999999.9999 99999999.9999 297.7249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19050 3.34269e+13 -2.73278e+08 2770.97 -4.69634e+13 7.70911e+07 -1621.64 3.72944e+13 3.94997e+07 15109.8 GPRESSURE: 19050 3.34269e+13 -2.73278e+08 2783.79 -4.69634e+13 7.70911e+07 -1612.94 3.72944e+13 3.94997e+07 15021.5 PRESSAVG: 19050 3.34269e+13 -2.73278e+08 2008.59 -4.69634e+13 7.70914e+07 -1207 3.72944e+13 3.94991e+07 14000.7 GPRESSAVG: 19050 3.34269e+13 -2.73278e+08 2007.09 -4.69634e+13 7.70914e+07 -1208.64 3.72944e+13 3.94991e+07 14002 ENERGY: 19050 7185.4608 12996.3885 5833.2150 99.7211 -31364.2518 99999999.9999 0.0000 0.0000 8339.3129 99999999.9999 297.7532 99999999.9999 99999999.9999 299.1905 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19100 3.34269e+13 -2.73279e+08 1826.37 -4.69634e+13 7.70915e+07 -688.291 3.72944e+13 3.9499e+07 14656.3 GPRESSURE: 19100 3.34269e+13 -2.73279e+08 1805.91 -4.69634e+13 7.70915e+07 -623.52 3.72944e+13 3.94991e+07 14729.6 PRESSAVG: 19100 3.34269e+13 -2.73279e+08 1756.6 -4.69634e+13 7.70915e+07 -1216.07 3.72944e+13 3.94992e+07 14509.1 GPRESSAVG: 19100 3.34269e+13 -2.73279e+08 1754.23 -4.69634e+13 7.70915e+07 -1212.79 3.72944e+13 3.94992e+07 14504.6 ENERGY: 19100 7100.4031 13010.6628 5821.3200 98.4621 -31387.9167 99999999.9999 0.0000 0.0000 8380.0706 99999999.9999 299.2084 99999999.9999 99999999.9999 298.3046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19150 3.34269e+13 -2.73279e+08 2087.5 -4.69634e+13 7.70914e+07 -1325.96 3.72944e+13 3.94996e+07 14281.9 GPRESSURE: 19150 3.34269e+13 -2.73279e+08 2065.41 -4.69634e+13 7.70913e+07 -1361.33 3.72944e+13 3.94995e+07 14283.4 PRESSAVG: 19150 3.34269e+13 -2.73279e+08 1775.38 -4.69634e+13 7.70912e+07 -1187.88 3.72944e+13 3.94994e+07 14110.9 GPRESSAVG: 19150 3.34269e+13 -2.73279e+08 1775.26 -4.69634e+13 7.70912e+07 -1188.21 3.72944e+13 3.94994e+07 14112.2 ENERGY: 19150 7239.3263 12902.6081 5818.0178 97.2874 -31382.9806 99999999.9999 0.0000 0.0000 8334.6132 99999999.9999 297.5854 99999999.9999 99999999.9999 297.8547 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19200 3.34269e+13 -2.73279e+08 1987.57 -4.69634e+13 7.7092e+07 -977.488 3.72944e+13 3.94988e+07 13539.2 GPRESSURE: 19200 3.34269e+13 -2.73279e+08 1929.98 -4.69634e+13 7.7092e+07 -980.984 3.72944e+13 3.94988e+07 13541.7 PRESSAVG: 19200 3.34269e+13 -2.73279e+08 2035.18 -4.69634e+13 7.70918e+07 -1496.76 3.72944e+13 3.94993e+07 14259.6 GPRESSAVG: 19200 3.34269e+13 -2.73279e+08 2037.23 -4.69634e+13 7.70917e+07 -1497.52 3.72944e+13 3.94993e+07 14254.8 ENERGY: 19200 7180.6923 12945.7130 5847.7712 88.9740 -31357.8443 99999999.9999 0.0000 0.0000 8275.8101 99999999.9999 295.4858 99999999.9999 99999999.9999 297.2837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19250 3.34269e+13 -2.73277e+08 1677.59 -4.69634e+13 7.70917e+07 -1645.13 3.72944e+13 3.94989e+07 14365.1 GPRESSURE: 19250 3.34269e+13 -2.73277e+08 1697.29 -4.69634e+13 7.70917e+07 -1629.42 3.72944e+13 3.94989e+07 14342.7 PRESSAVG: 19250 3.34269e+13 -2.73279e+08 2027.15 -4.69634e+13 7.70913e+07 -1282.88 3.72944e+13 3.94994e+07 14467.7 GPRESSAVG: 19250 3.34269e+13 -2.73279e+08 2026.04 -4.69634e+13 7.70913e+07 -1282.12 3.72944e+13 3.94994e+07 14467.3 ENERGY: 19250 7220.2659 12934.6705 5834.9208 88.7258 -31418.9546 99999999.9999 0.0000 0.0000 8320.3103 99999999.9999 297.0747 99999999.9999 99999999.9999 297.5960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19300 3.34269e+13 -2.73279e+08 812.725 -4.69634e+13 7.70917e+07 -1611.22 3.72944e+13 3.95009e+07 13402.5 GPRESSURE: 19300 3.34269e+13 -2.73279e+08 781.171 -4.69634e+13 7.70917e+07 -1641.04 3.72944e+13 3.95009e+07 13431.1 PRESSAVG: 19300 3.34269e+13 -2.73279e+08 1828.24 -4.69634e+13 7.70915e+07 -1143.19 3.72944e+13 3.94995e+07 14319.6 GPRESSAVG: 19300 3.34269e+13 -2.73279e+08 1832.33 -4.69634e+13 7.70915e+07 -1147.63 3.72944e+13 3.94995e+07 14312.8 ENERGY: 19300 7100.6928 12923.1190 5826.7203 93.3334 -31374.6413 99999999.9999 0.0000 0.0000 8412.1128 99999999.9999 300.3525 99999999.9999 99999999.9999 297.7873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19350 3.34269e+13 -2.73278e+08 2219.06 -4.69634e+13 7.7092e+07 -1576.99 3.72944e+13 3.95002e+07 14177.6 GPRESSURE: 19350 3.34269e+13 -2.73278e+08 2202.41 -4.69634e+13 7.70921e+07 -1474.97 3.72944e+13 3.95001e+07 14136.4 PRESSAVG: 19350 3.34269e+13 -2.73279e+08 1728.29 -4.69634e+13 7.70914e+07 -1280.61 3.72944e+13 3.94994e+07 13962.4 GPRESSAVG: 19350 3.34269e+13 -2.73279e+08 1723.74 -4.69634e+13 7.70914e+07 -1276.16 3.72944e+13 3.94994e+07 13959.7 ENERGY: 19350 7169.9524 12932.0107 5849.4131 105.0196 -31361.5474 99999999.9999 0.0000 0.0000 8257.9063 99999999.9999 294.8466 99999999.9999 99999999.9999 297.4998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19400 3.34269e+13 -2.73278e+08 1646.77 -4.69634e+13 7.70921e+07 -1561.51 3.72944e+13 3.9499e+07 13099.1 GPRESSURE: 19400 3.34269e+13 -2.73278e+08 1638.49 -4.69634e+13 7.70921e+07 -1625.5 3.72944e+13 3.94989e+07 13105.5 PRESSAVG: 19400 3.34269e+13 -2.73279e+08 1829.74 -4.69634e+13 7.70915e+07 -1332.97 3.72944e+13 3.94992e+07 14371.9 GPRESSAVG: 19400 3.34269e+13 -2.73279e+08 1833.02 -4.69634e+13 7.70915e+07 -1336.16 3.72944e+13 3.94992e+07 14367 ENERGY: 19400 7157.6466 12982.2803 5818.3609 93.4428 -31375.3564 99999999.9999 0.0000 0.0000 8263.6924 99999999.9999 295.0532 99999999.9999 99999999.9999 296.3687 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19450 3.34269e+13 -2.73278e+08 1648.7 -4.69634e+13 7.70917e+07 -1392.28 3.72944e+13 3.94998e+07 14928.1 GPRESSURE: 19450 3.34269e+13 -2.73278e+08 1558.25 -4.69634e+13 7.70916e+07 -1431.58 3.72944e+13 3.94998e+07 14945.8 PRESSAVG: 19450 3.34269e+13 -2.73279e+08 1806.46 -4.69634e+13 7.70916e+07 -1190.63 3.72944e+13 3.94997e+07 14073.7 GPRESSAVG: 19450 3.34269e+13 -2.73279e+08 1806.7 -4.69634e+13 7.70916e+07 -1192.5 3.72944e+13 3.94997e+07 14068 ENERGY: 19450 7158.2646 12910.1521 5851.0208 92.8729 -31373.8422 99999999.9999 0.0000 0.0000 8389.4622 99999999.9999 299.5437 99999999.9999 99999999.9999 297.0788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19500 3.34269e+13 -2.73278e+08 2183.19 -4.69634e+13 7.70917e+07 -1550.39 3.72944e+13 3.94981e+07 14288.2 GPRESSURE: 19500 3.34269e+13 -2.73278e+08 2174.45 -4.69634e+13 7.70917e+07 -1449.85 3.72944e+13 3.94981e+07 14289.9 PRESSAVG: 19500 3.34269e+13 -2.73279e+08 1828.81 -4.69634e+13 7.70916e+07 -1445.14 3.72944e+13 3.94992e+07 13969.4 GPRESSAVG: 19500 3.34269e+13 -2.73279e+08 1823.35 -4.69634e+13 7.70916e+07 -1440.58 3.72944e+13 3.94992e+07 13966.9 TIMING: 19500 CPU: 690.531, 0.0329628/step Wall: 690.531, 0.0329628/step, 2.11969 hours remaining, 70014 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19500 7165.5392 12936.3491 5842.8843 86.6098 -31333.3253 99999999.9999 0.0000 0.0000 8257.5313 99999999.9999 294.8332 99999999.9999 99999999.9999 296.6168 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19550 3.34269e+13 -2.73278e+08 1785.88 -4.69634e+13 7.70918e+07 -1029.86 3.72944e+13 3.94996e+07 15056.3 GPRESSURE: 19550 3.34269e+13 -2.73278e+08 1880.49 -4.69634e+13 7.70917e+07 -1048.96 3.72944e+13 3.94996e+07 15031.4 PRESSAVG: 19550 3.34269e+13 -2.73279e+08 1728.83 -4.69634e+13 7.70916e+07 -1264.07 3.72944e+13 3.94991e+07 14368.1 GPRESSAVG: 19550 3.34269e+13 -2.73279e+08 1733.24 -4.69634e+13 7.70916e+07 -1265.18 3.72944e+13 3.94991e+07 14365.7 ENERGY: 19550 7201.5561 12854.2386 5897.6949 92.4655 -31380.9896 99999999.9999 0.0000 0.0000 8310.8103 99999999.9999 296.7355 99999999.9999 99999999.9999 295.9047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19600 3.34269e+13 -2.73279e+08 2632.38 -4.69634e+13 7.70916e+07 -739.883 3.72944e+13 3.94998e+07 14396.2 GPRESSURE: 19600 3.34269e+13 -2.73279e+08 2659.99 -4.69634e+13 7.70916e+07 -805.649 3.72944e+13 3.94998e+07 14353.4 PRESSAVG: 19600 3.34269e+13 -2.73279e+08 1933.29 -4.69634e+13 7.70917e+07 -1013.19 3.72944e+13 3.94996e+07 14631.8 GPRESSAVG: 19600 3.34269e+13 -2.73279e+08 1935.9 -4.69634e+13 7.70917e+07 -1017.39 3.72944e+13 3.94996e+07 14629.2 ENERGY: 19600 7157.9594 12928.0544 5815.5538 89.5131 -31378.4755 99999999.9999 0.0000 0.0000 8416.2392 99999999.9999 300.4998 99999999.9999 99999999.9999 294.8104 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19650 3.34269e+13 -2.73278e+08 1322.53 -4.69634e+13 7.70912e+07 -1106.1 3.72944e+13 3.94986e+07 14338.7 GPRESSURE: 19650 3.34269e+13 -2.73278e+08 1310.47 -4.69634e+13 7.70912e+07 -1004.82 3.72944e+13 3.94987e+07 14366.4 PRESSAVG: 19650 3.34269e+13 -2.73278e+08 2078.1 -4.69634e+13 7.70913e+07 -1114.26 3.72944e+13 3.94989e+07 13871.9 GPRESSAVG: 19650 3.34269e+13 -2.73278e+08 2073.46 -4.69634e+13 7.70913e+07 -1110.73 3.72944e+13 3.94989e+07 13868.3 ENERGY: 19650 7193.0830 12832.0034 5841.4232 97.2243 -31371.4744 99999999.9999 0.0000 0.0000 8348.7880 99999999.9999 298.0915 99999999.9999 99999999.9999 295.7602 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19700 3.34269e+13 -2.73279e+08 2133.81 -4.69634e+13 7.70917e+07 -572.76 3.72944e+13 3.95015e+07 13523.9 GPRESSURE: 19700 3.34269e+13 -2.73279e+08 2145.64 -4.69634e+13 7.70916e+07 -575.403 3.72944e+13 3.95015e+07 13542.9 PRESSAVG: 19700 3.34269e+13 -2.73278e+08 1642.53 -4.69634e+13 7.70913e+07 -1020.51 3.72944e+13 3.94995e+07 14893.6 GPRESSAVG: 19700 3.34269e+13 -2.73278e+08 1642.01 -4.69634e+13 7.70913e+07 -1018.08 3.72944e+13 3.94995e+07 14891.6 ENERGY: 19700 7185.5632 12988.7238 5861.6776 90.9645 -31356.6073 99999999.9999 0.0000 0.0000 8275.0136 99999999.9999 295.4574 99999999.9999 99999999.9999 295.8086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19750 3.34269e+13 -2.73278e+08 942.126 -4.69634e+13 7.70911e+07 -1383.95 3.72944e+13 3.95003e+07 14564.4 GPRESSURE: 19750 3.34269e+13 -2.73278e+08 998.322 -4.69634e+13 7.70912e+07 -1486.31 3.72944e+13 3.95004e+07 14572.4 PRESSAVG: 19750 3.34269e+13 -2.73279e+08 2026.08 -4.69634e+13 7.70912e+07 -1228.58 3.72944e+13 3.94992e+07 14232.2 GPRESSAVG: 19750 3.34269e+13 -2.73279e+08 2028.87 -4.69634e+13 7.70912e+07 -1232.81 3.72944e+13 3.94992e+07 14231.8 ENERGY: 19750 7160.6188 12956.7039 5861.9330 81.4749 -31352.5480 99999999.9999 0.0000 0.0000 8285.8942 99999999.9999 295.8459 99999999.9999 99999999.9999 295.9982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19800 3.34269e+13 -2.73279e+08 1999.47 -4.69634e+13 7.70919e+07 -826.714 3.72944e+13 3.94998e+07 14152.3 GPRESSURE: 19800 3.34269e+13 -2.73279e+08 2020.79 -4.69634e+13 7.70918e+07 -794.77 3.72944e+13 3.94998e+07 14114.1 PRESSAVG: 19800 3.34269e+13 -2.73278e+08 1840.87 -4.69634e+13 7.70917e+07 -1404.61 3.72944e+13 3.94996e+07 14237.1 GPRESSAVG: 19800 3.34269e+13 -2.73278e+08 1839.75 -4.69634e+13 7.70917e+07 -1402.43 3.72944e+13 3.94996e+07 14229.6 ENERGY: 19800 7191.2584 13000.7598 5860.5664 98.0684 -31391.5227 99999999.9999 0.0000 0.0000 8313.0579 99999999.9999 296.8157 99999999.9999 99999999.9999 298.1117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19850 3.34269e+13 -2.73278e+08 2869.91 -4.69634e+13 7.70915e+07 -1201.72 3.72944e+13 3.94993e+07 13338.6 GPRESSURE: 19850 3.34269e+13 -2.73278e+08 2835.27 -4.69634e+13 7.70915e+07 -1209.43 3.72944e+13 3.94991e+07 13337.1 PRESSAVG: 19850 3.34269e+13 -2.73279e+08 1918.52 -4.69634e+13 7.70916e+07 -1356.21 3.72944e+13 3.94996e+07 14347.2 GPRESSAVG: 19850 3.34269e+13 -2.73279e+08 1922.62 -4.69634e+13 7.70916e+07 -1357.39 3.72944e+13 3.94996e+07 14346.8 ENERGY: 19850 7205.1412 12908.4028 5860.6125 88.5978 -31356.0506 99999999.9999 0.0000 0.0000 8363.6899 99999999.9999 298.6235 99999999.9999 99999999.9999 298.1037 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19900 3.34269e+13 -2.73278e+08 1668.48 -4.69634e+13 7.70916e+07 -1120.64 3.72944e+13 3.94998e+07 14367.4 GPRESSURE: 19900 3.34269e+13 -2.73278e+08 1666.67 -4.69634e+13 7.70917e+07 -1158.92 3.72944e+13 3.94997e+07 14407 PRESSAVG: 19900 3.34269e+13 -2.73279e+08 1979.88 -4.69634e+13 7.70916e+07 -1152.58 3.72944e+13 3.94993e+07 13809.4 GPRESSAVG: 19900 3.34269e+13 -2.73279e+08 1978.52 -4.69634e+13 7.70916e+07 -1153.28 3.72944e+13 3.94993e+07 13802.5 ENERGY: 19900 7237.6961 12977.5793 5843.7922 88.2359 -31396.2608 99999999.9999 0.0000 0.0000 8386.7279 99999999.9999 299.4461 99999999.9999 99999999.9999 299.1251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 19950 3.34269e+13 -2.73279e+08 1399.93 -4.69634e+13 7.7092e+07 -1628.68 3.72944e+13 3.94988e+07 13585 GPRESSURE: 19950 3.34269e+13 -2.73279e+08 1364.11 -4.69634e+13 7.70919e+07 -1640.3 3.72944e+13 3.94987e+07 13635.9 PRESSAVG: 19950 3.34269e+13 -2.73279e+08 1986.9 -4.69634e+13 7.70918e+07 -1289.44 3.72944e+13 3.94994e+07 14387.4 GPRESSAVG: 19950 3.34269e+13 -2.73279e+08 1984.23 -4.69634e+13 7.70918e+07 -1292.25 3.72944e+13 3.94994e+07 14387.4 ENERGY: 19950 7188.1162 12891.3993 5848.2027 108.5230 -31394.9481 99999999.9999 0.0000 0.0000 8480.2709 99999999.9999 302.7860 99999999.9999 99999999.9999 299.8494 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20000 3.34269e+13 -2.73279e+08 956.846 -4.69634e+13 7.70923e+07 -1758.86 3.72944e+13 3.94992e+07 14532.5 GPRESSURE: 20000 3.34269e+13 -2.73279e+08 1033.47 -4.69634e+13 7.70923e+07 -1722.17 3.72944e+13 3.94992e+07 14485.3 PRESSAVG: 20000 3.34269e+13 -2.73279e+08 2036.63 -4.69634e+13 7.70914e+07 -1301.25 3.72944e+13 3.94997e+07 14301 GPRESSAVG: 20000 3.34269e+13 -2.73279e+08 2039.82 -4.69634e+13 7.70914e+07 -1298.91 3.72944e+13 3.94997e+07 14296.7 TIMING: 20000 CPU: 707.048, 0.0330339/step Wall: 707.048, 0.0330339/step, 2.11968 hours remaining, 70089 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 7231.5196 13103.4050 5841.1412 88.6343 -31387.1434 99999999.9999 0.0000 0.0000 8384.2102 99999999.9999 299.3562 99999999.9999 99999999.9999 301.0534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 PRESSURE: 20050 3.34269e+13 -2.73278e+08 2526.54 -4.69634e+13 7.7092e+07 -1335.63 3.72944e+13 3.94991e+07 14112.3 GPRESSURE: 20050 3.34269e+13 -2.73278e+08 2564.44 -4.69634e+13 7.70919e+07 -1334.8 3.72944e+13 3.9499e+07 14154.3 PRESSAVG: 20050 3.34269e+13 -2.73279e+08 1980.16 -4.69634e+13 7.70914e+07 -1210.64 3.72944e+13 3.94995e+07 14178.9 GPRESSAVG: 20050 3.34269e+13 -2.73279e+08 1979.18 -4.69634e+13 7.70914e+07 -1213.98 3.72944e+13 3.94995e+07 14175.7 ENERGY: 20050 7256.7062 13068.8322 5829.7727 82.4651 -31392.8972 99999999.9999 0.0000 0.0000 8499.6740 99999999.9999 303.4788 99999999.9999 99999999.9999 304.3249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20100 3.34269e+13 -2.73278e+08 1684.42 -4.69634e+13 7.70911e+07 -1108.54 3.72944e+13 3.94995e+07 14311.3 GPRESSURE: 20100 3.34269e+13 -2.73278e+08 1711.77 -4.69634e+13 7.70912e+07 -1123.66 3.72944e+13 3.94995e+07 14318.7 PRESSAVG: 20100 3.34269e+13 -2.73278e+08 1901.25 -4.69634e+13 7.70916e+07 -1116 3.72944e+13 3.94992e+07 14055.9 GPRESSAVG: 20100 3.34269e+13 -2.73278e+08 1900.58 -4.69634e+13 7.70916e+07 -1113.33 3.72944e+13 3.94992e+07 14053.4 ENERGY: 20100 7309.6969 13137.7420 5862.0868 92.3757 -31391.1934 99999999.9999 0.0000 0.0000 8372.9657 99999999.9999 298.9547 99999999.9999 99999999.9999 303.2089 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20150 3.34269e+13 -2.73278e+08 2221.03 -4.69634e+13 7.7091e+07 -1200.16 3.72944e+13 3.94987e+07 14823.1 GPRESSURE: 20150 3.34269e+13 -2.73278e+08 2183.31 -4.69634e+13 7.7091e+07 -1195.17 3.72944e+13 3.94987e+07 14810.9 PRESSAVG: 20150 3.34269e+13 -2.73278e+08 1945.83 -4.69634e+13 7.70912e+07 -1189.41 3.72944e+13 3.9499e+07 14729.9 GPRESSAVG: 20150 3.34269e+13 -2.73278e+08 1945.67 -4.69634e+13 7.70913e+07 -1188.25 3.72944e+13 3.9499e+07 14724.8 ENERGY: 20150 7247.7231 13028.6476 5801.8794 99.0346 -31350.4078 99999999.9999 0.0000 0.0000 8510.9119 99999999.9999 303.8801 99999999.9999 99999999.9999 303.3371 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20200 3.34269e+13 -2.73278e+08 1476.49 -4.69634e+13 7.70906e+07 -959.082 3.72944e+13 3.95006e+07 13646.9 GPRESSURE: 20200 3.34269e+13 -2.73278e+08 1443.45 -4.69634e+13 7.70906e+07 -967.396 3.72944e+13 3.95006e+07 13573.3 PRESSAVG: 20200 3.34269e+13 -2.73278e+08 1801.19 -4.69634e+13 7.70916e+07 -1445.26 3.72944e+13 3.9499e+07 14011.6 GPRESSAVG: 20200 3.34269e+13 -2.73278e+08 1799.03 -4.69634e+13 7.70916e+07 -1446.38 3.72944e+13 3.9499e+07 14006.1 ENERGY: 20200 7212.3376 12967.9080 5853.3185 89.5714 -31395.2614 99999999.9999 0.0000 0.0000 8539.5661 99999999.9999 304.9032 99999999.9999 99999999.9999 303.7511 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20250 3.34269e+13 -2.73279e+08 2149.49 -4.69634e+13 7.70911e+07 -1163.23 3.72944e+13 3.94985e+07 13571 GPRESSURE: 20250 3.34269e+13 -2.73279e+08 2258.12 -4.69634e+13 7.70911e+07 -1144.15 3.72944e+13 3.94986e+07 13561.7 PRESSAVG: 20250 3.34269e+13 -2.73279e+08 1943.58 -4.69634e+13 7.70919e+07 -1145.34 3.72944e+13 3.94991e+07 14429.2 GPRESSAVG: 20250 3.34269e+13 -2.73279e+08 1944.11 -4.69634e+13 7.70919e+07 -1147.99 3.72944e+13 3.94991e+07 14429.2 ENERGY: 20250 7230.5054 13040.1065 5861.5723 95.6078 -31368.9734 99999999.9999 0.0000 0.0000 8433.9419 99999999.9999 301.1319 99999999.9999 99999999.9999 302.0960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20300 3.34269e+13 -2.73278e+08 1995.81 -4.69634e+13 7.70915e+07 -1883.68 3.72944e+13 3.94999e+07 14322.2 GPRESSURE: 20300 3.34269e+13 -2.73278e+08 1977.97 -4.69634e+13 7.70915e+07 -1873.87 3.72944e+13 3.95e+07 14288.5 PRESSAVG: 20300 3.34269e+13 -2.73278e+08 1774.43 -4.69634e+13 7.70907e+07 -1496.91 3.72944e+13 3.94993e+07 14406 GPRESSAVG: 20300 3.34269e+13 -2.73278e+08 1774.25 -4.69634e+13 7.70907e+07 -1493.7 3.72944e+13 3.94993e+07 14398.8 ENERGY: 20300 7230.3482 12994.7821 5847.2509 95.8944 -31353.3865 99999999.9999 0.0000 0.0000 8459.8686 99999999.9999 302.0576 99999999.9999 99999999.9999 302.5414 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20350 3.34269e+13 -2.73278e+08 1925.9 -4.69634e+13 7.70912e+07 -564.707 3.72944e+13 3.94985e+07 14413 GPRESSURE: 20350 3.34269e+13 -2.73278e+08 1964.45 -4.69634e+13 7.70913e+07 -535.383 3.72944e+13 3.94986e+07 14437.3 PRESSAVG: 20350 3.34269e+13 -2.73279e+08 1855.37 -4.69634e+13 7.70912e+07 -1169.72 3.72944e+13 3.94998e+07 14154.6 GPRESSAVG: 20350 3.34269e+13 -2.73279e+08 1858.4 -4.69634e+13 7.70912e+07 -1170.31 3.72944e+13 3.94998e+07 14153.9 ENERGY: 20350 7239.5937 13086.3148 5869.3285 81.6588 -31395.7334 99999999.9999 0.0000 0.0000 8451.1144 99999999.9999 301.7450 99999999.9999 99999999.9999 302.2399 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 746.251 LOAD: AVG 2.97948 MAX 3.12329 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.961229 LDB: TIME 746.252 LOAD: AVG 2.97948 MAX 3.03787 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.961229 PRESSURE: 20400 3.34269e+13 -2.73279e+08 1852.8 -4.69634e+13 7.7092e+07 -1161.38 3.72944e+13 3.94989e+07 13757.6 GPRESSURE: 20400 3.34269e+13 -2.73279e+08 1829.59 -4.69634e+13 7.7092e+07 -1162.77 3.72944e+13 3.9499e+07 13694.8 PRESSAVG: 20400 3.34269e+13 -2.73279e+08 1916.89 -4.69634e+13 7.70913e+07 -1304.98 3.72944e+13 3.94991e+07 14507.4 GPRESSAVG: 20400 3.34269e+13 -2.73279e+08 1918.31 -4.69634e+13 7.70913e+07 -1305.87 3.72944e+13 3.94991e+07 14500.2 ENERGY: 20400 7189.3180 13121.4879 5846.0269 90.2607 -31399.6355 99999999.9999 0.0000 0.0000 8485.6651 99999999.9999 302.9786 99999999.9999 99999999.9999 303.7829 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20450 3.34269e+13 -2.73278e+08 2869.39 -4.69634e+13 7.7091e+07 -1377.98 3.72944e+13 3.94977e+07 15679.1 GPRESSURE: 20450 3.34269e+13 -2.73278e+08 2891.13 -4.69634e+13 7.7091e+07 -1400.88 3.72944e+13 3.94976e+07 15657.4 PRESSAVG: 20450 3.34269e+13 -2.73278e+08 1858.52 -4.69634e+13 7.70919e+07 -1229.62 3.72944e+13 3.94993e+07 14363.6 GPRESSAVG: 20450 3.34269e+13 -2.73278e+08 1857.3 -4.69634e+13 7.70919e+07 -1230.37 3.72944e+13 3.94993e+07 14362.2 ENERGY: 20450 7219.1702 13003.0237 5835.4616 83.4683 -31395.8141 99999999.9999 0.0000 0.0000 8567.5966 99999999.9999 305.9040 99999999.9999 99999999.9999 302.8324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20500 3.34269e+13 -2.73278e+08 1430.23 -4.69634e+13 7.70908e+07 -1577.31 3.72944e+13 3.95e+07 15036.5 GPRESSURE: 20500 3.34269e+13 -2.73278e+08 1454.07 -4.69634e+13 7.70908e+07 -1528.22 3.72944e+13 3.95001e+07 15060.8 PRESSAVG: 20500 3.34269e+13 -2.73279e+08 2168.67 -4.69634e+13 7.70918e+07 -1536.2 3.72944e+13 3.94997e+07 13906.5 GPRESSAVG: 20500 3.34269e+13 -2.73279e+08 2169.97 -4.69634e+13 7.70918e+07 -1530.03 3.72944e+13 3.94997e+07 13902.1 TIMING: 20500 CPU: 723.606, 0.0331166/step Wall: 723.606, 0.0331166/step, 2.12038 hours remaining, 70042 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20500 7268.3804 13034.6930 5834.8102 96.7378 -31373.0253 99999999.9999 0.0000 0.0000 8583.4824 99999999.9999 306.4712 99999999.9999 99999999.9999 303.7706 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20550 3.34269e+13 -2.73278e+08 2193.57 -4.69634e+13 7.70918e+07 -1194.75 3.72944e+13 3.94995e+07 14844.9 GPRESSURE: 20550 3.34269e+13 -2.73278e+08 2203.64 -4.69634e+13 7.70918e+07 -1188.82 3.72944e+13 3.94993e+07 14873.4 PRESSAVG: 20550 3.34269e+13 -2.73279e+08 2007.52 -4.69634e+13 7.70913e+07 -1174.2 3.72944e+13 3.94995e+07 14547.3 GPRESSAVG: 20550 3.34269e+13 -2.73279e+08 2007.03 -4.69634e+13 7.70913e+07 -1179.41 3.72944e+13 3.94995e+07 14546.1 ENERGY: 20550 7220.4645 13072.6384 5825.9202 92.2586 -31368.7145 99999999.9999 0.0000 0.0000 8634.0583 99999999.9999 308.2770 99999999.9999 99999999.9999 304.6878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20600 3.34269e+13 -2.73279e+08 1636.47 -4.69634e+13 7.70914e+07 -1270.91 3.72944e+13 3.94999e+07 13460.6 GPRESSURE: 20600 3.34269e+13 -2.73279e+08 1644.98 -4.69634e+13 7.70914e+07 -1281.11 3.72944e+13 3.94998e+07 13404.7 PRESSAVG: 20600 3.34269e+13 -2.73279e+08 1953.42 -4.69634e+13 7.70913e+07 -1065.18 3.72944e+13 3.94993e+07 14150.6 GPRESSAVG: 20600 3.34269e+13 -2.73279e+08 1953.1 -4.69634e+13 7.70913e+07 -1065.81 3.72944e+13 3.94993e+07 14147.6 ENERGY: 20600 7215.5863 13072.4396 5846.7892 81.3146 -31407.2970 99999999.9999 0.0000 0.0000 8594.6995 99999999.9999 306.8717 99999999.9999 99999999.9999 305.1730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20650 3.34269e+13 -2.73278e+08 1658.53 -4.69634e+13 7.70903e+07 -1569.84 3.72944e+13 3.95004e+07 13893.4 GPRESSURE: 20650 3.34269e+13 -2.73278e+08 1640.42 -4.69634e+13 7.70904e+07 -1616.31 3.72944e+13 3.95003e+07 13875.4 PRESSAVG: 20650 3.34269e+13 -2.73279e+08 1563.3 -4.69634e+13 7.70911e+07 -1477.65 3.72944e+13 3.94992e+07 14387.2 GPRESSAVG: 20650 3.34269e+13 -2.73279e+08 1562.75 -4.69634e+13 7.70911e+07 -1478.13 3.72944e+13 3.94992e+07 14381.1 ENERGY: 20650 7211.4060 13066.4281 5833.3730 86.5882 -31406.0159 99999999.9999 0.0000 0.0000 8538.2751 99999999.9999 304.8571 99999999.9999 99999999.9999 303.4985 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20700 3.34269e+13 -2.73279e+08 2143.21 -4.69634e+13 7.70917e+07 -1506.12 3.72944e+13 3.95e+07 13902.6 GPRESSURE: 20700 3.34269e+13 -2.73279e+08 2151.59 -4.69634e+13 7.70916e+07 -1536.45 3.72944e+13 3.95e+07 13997.7 PRESSAVG: 20700 3.34269e+13 -2.73278e+08 1825.64 -4.69634e+13 7.70913e+07 -1383.82 3.72944e+13 3.94995e+07 14188.5 GPRESSAVG: 20700 3.34269e+13 -2.73278e+08 1822.75 -4.69634e+13 7.70913e+07 -1383.83 3.72944e+13 3.94995e+07 14187.3 ENERGY: 20700 7204.0391 12983.5805 5858.8803 89.7576 -31400.1012 99999999.9999 0.0000 0.0000 8453.3220 99999999.9999 301.8238 99999999.9999 99999999.9999 301.6710 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20750 3.34269e+13 -2.73279e+08 2044.24 -4.69634e+13 7.70916e+07 -2351.51 3.72944e+13 3.95005e+07 14198.2 GPRESSURE: 20750 3.34269e+13 -2.73279e+08 2156.02 -4.69634e+13 7.70916e+07 -2300.29 3.72944e+13 3.95006e+07 14209.7 PRESSAVG: 20750 3.34269e+13 -2.73279e+08 1742.43 -4.69634e+13 7.70914e+07 -1146.93 3.72944e+13 3.94997e+07 14360 GPRESSAVG: 20750 3.34269e+13 -2.73279e+08 1749.26 -4.69634e+13 7.70914e+07 -1144.31 3.72944e+13 3.94997e+07 14356.8 ENERGY: 20750 7187.2336 13039.9399 5838.0611 91.0620 -31385.1421 99999999.9999 0.0000 0.0000 8446.1890 99999999.9999 301.5692 99999999.9999 99999999.9999 300.8870 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20800 3.34269e+13 -2.73279e+08 1752.71 -4.69634e+13 7.70901e+07 -1107.34 3.72944e+13 3.94985e+07 13717.9 GPRESSURE: 20800 3.34269e+13 -2.73279e+08 1722.13 -4.69634e+13 7.70902e+07 -1125.76 3.72944e+13 3.94984e+07 13658.2 PRESSAVG: 20800 3.34269e+13 -2.73279e+08 1961.28 -4.69634e+13 7.70914e+07 -1135.36 3.72944e+13 3.94991e+07 14302.3 GPRESSAVG: 20800 3.34269e+13 -2.73279e+08 1960.65 -4.69634e+13 7.70914e+07 -1134.94 3.72944e+13 3.94991e+07 14298.5 ENERGY: 20800 7205.3864 13055.5285 5843.7912 94.5457 -31407.7685 99999999.9999 0.0000 0.0000 8381.7821 99999999.9999 299.2695 99999999.9999 99999999.9999 300.3426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20850 3.34269e+13 -2.73279e+08 2152.5 -4.69634e+13 7.70905e+07 -882.903 3.72944e+13 3.94994e+07 14711.1 GPRESSURE: 20850 3.34269e+13 -2.73279e+08 2200.91 -4.69634e+13 7.70904e+07 -834.236 3.72944e+13 3.94993e+07 14697.5 PRESSAVG: 20850 3.34269e+13 -2.73279e+08 2085.59 -4.69634e+13 7.70916e+07 -1096.53 3.72944e+13 3.9499e+07 14055.9 GPRESSAVG: 20850 3.34269e+13 -2.73279e+08 2086.21 -4.69634e+13 7.70916e+07 -1096.85 3.72944e+13 3.9499e+07 14050.5 ENERGY: 20850 7200.3858 12963.5454 5837.5318 93.5461 -31410.2841 99999999.9999 0.0000 0.0000 8461.5769 99999999.9999 302.1186 99999999.9999 99999999.9999 299.9366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20900 3.34269e+13 -2.73278e+08 1768.17 -4.69634e+13 7.70912e+07 -1914.3 3.72944e+13 3.94999e+07 14754.5 GPRESSURE: 20900 3.34269e+13 -2.73278e+08 1716.69 -4.69634e+13 7.70913e+07 -1892.34 3.72944e+13 3.94999e+07 14726.5 PRESSAVG: 20900 3.34269e+13 -2.73278e+08 1802.87 -4.69634e+13 7.70918e+07 -1081.24 3.72944e+13 3.94994e+07 14330.4 GPRESSAVG: 20900 3.34269e+13 -2.73278e+08 1801.22 -4.69634e+13 7.70918e+07 -1078.88 3.72944e+13 3.94994e+07 14330 ENERGY: 20900 7180.0757 13002.0197 5861.9553 95.7138 -31377.7681 99999999.9999 0.0000 0.0000 8480.6438 99999999.9999 302.7994 99999999.9999 99999999.9999 302.2780 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 20950 3.34269e+13 -2.73279e+08 1978.8 -4.69634e+13 7.70924e+07 -1763.04 3.72944e+13 3.94984e+07 14036.5 GPRESSURE: 20950 3.34269e+13 -2.73278e+08 1921.61 -4.69634e+13 7.70924e+07 -1749.59 3.72944e+13 3.94985e+07 14070.9 PRESSAVG: 20950 3.34269e+13 -2.73279e+08 2124.05 -4.69634e+13 7.70918e+07 -1324.35 3.72944e+13 3.94991e+07 14426.3 GPRESSAVG: 20950 3.34269e+13 -2.73279e+08 2127.54 -4.69634e+13 7.70918e+07 -1327.06 3.72944e+13 3.94991e+07 14424.2 ENERGY: 20950 7198.6034 13062.8754 5875.8004 92.4399 -31393.2971 99999999.9999 0.0000 0.0000 8465.4313 99999999.9999 302.2562 99999999.9999 99999999.9999 300.6684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 3.34269e+13 -2.73278e+08 2525.18 -4.69634e+13 7.70914e+07 -1792.29 3.72944e+13 3.94992e+07 13686.5 GPRESSURE: 21000 3.34269e+13 -2.73278e+08 2469.54 -4.69634e+13 7.70914e+07 -1821.25 3.72944e+13 3.94994e+07 13709.9 PRESSAVG: 21000 3.34269e+13 -2.73278e+08 2145.1 -4.69634e+13 7.70914e+07 -1326.08 3.72944e+13 3.94992e+07 14058.8 GPRESSAVG: 21000 3.34269e+13 -2.73278e+08 2142.46 -4.69634e+13 7.70914e+07 -1330.41 3.72944e+13 3.94992e+07 14059 TIMING: 21000 CPU: 740.119, 0.0330266/step Wall: 740.119, 0.0330266/step, 2.11003 hours remaining, 70129 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 7216.1872 12985.3978 5850.4471 83.4460 -31385.7830 99999999.9999 0.0000 0.0000 8463.9401 99999999.9999 302.2030 99999999.9999 99999999.9999 300.8108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 PRESSURE: 21050 3.34269e+13 -2.73279e+08 1211.12 -4.69634e+13 7.7092e+07 -1197.92 3.72944e+13 3.94995e+07 14971.2 GPRESSURE: 21050 3.34269e+13 -2.73279e+08 1254.8 -4.69634e+13 7.7092e+07 -1167.8 3.72944e+13 3.94995e+07 14990 PRESSAVG: 21050 3.34269e+13 -2.73279e+08 1610.23 -4.69634e+13 7.70913e+07 -1475.46 3.72944e+13 3.94992e+07 14077.3 GPRESSAVG: 21050 3.34269e+13 -2.73279e+08 1613.46 -4.69634e+13 7.70913e+07 -1473.26 3.72944e+13 3.94992e+07 14070.3 ENERGY: 21050 7169.4568 13129.7204 5825.1737 89.3926 -31390.1743 99999999.9999 0.0000 0.0000 8456.5294 99999999.9999 301.9384 99999999.9999 99999999.9999 302.3482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21100 3.34269e+13 -2.73279e+08 1888.84 -4.69634e+13 7.70921e+07 -2116.21 3.72944e+13 3.94979e+07 12893.3 GPRESSURE: 21100 3.34269e+13 -2.73279e+08 1819.02 -4.69634e+13 7.70921e+07 -2082.04 3.72944e+13 3.94981e+07 12916.6 PRESSAVG: 21100 3.34269e+13 -2.73279e+08 1990.41 -4.69634e+13 7.70918e+07 -1110.45 3.72944e+13 3.94997e+07 14157.1 GPRESSAVG: 21100 3.34269e+13 -2.73279e+08 1989.2 -4.69634e+13 7.70918e+07 -1107.93 3.72944e+13 3.94997e+07 14158 ENERGY: 21100 7199.6525 13122.3789 5857.0936 97.8025 -31401.0961 99999999.9999 0.0000 0.0000 8451.3919 99999999.9999 301.7549 99999999.9999 99999999.9999 302.8089 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21150 3.34269e+13 -2.73278e+08 2579.43 -4.69634e+13 7.70923e+07 -905.538 3.72944e+13 3.95001e+07 13902.2 GPRESSURE: 21150 3.34269e+13 -2.73278e+08 2564.22 -4.69634e+13 7.70923e+07 -1001.82 3.72944e+13 3.95001e+07 13925.5 PRESSAVG: 21150 3.34269e+13 -2.73279e+08 2087.51 -4.69634e+13 7.70917e+07 -1482.42 3.72944e+13 3.94995e+07 14770.7 GPRESSAVG: 21150 3.34269e+13 -2.73279e+08 2086.81 -4.69634e+13 7.70917e+07 -1491.55 3.72944e+13 3.94995e+07 14765.9 ENERGY: 21150 7173.3359 13162.9232 5851.9233 97.7067 -31384.2208 99999999.9999 0.0000 0.0000 8424.7800 99999999.9999 300.8048 99999999.9999 99999999.9999 303.5085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21200 3.34269e+13 -2.73278e+08 1615.21 -4.69634e+13 7.70919e+07 -1577.22 3.72944e+13 3.95003e+07 13948.9 GPRESSURE: 21200 3.34269e+13 -2.73278e+08 1635.05 -4.69634e+13 7.70919e+07 -1577.44 3.72944e+13 3.95004e+07 13967.8 PRESSAVG: 21200 3.34269e+13 -2.73278e+08 2116.95 -4.69634e+13 7.70915e+07 -1285.66 3.72944e+13 3.94994e+07 14124.3 GPRESSAVG: 21200 3.34269e+13 -2.73278e+08 2112.95 -4.69634e+13 7.70915e+07 -1281.4 3.72944e+13 3.94994e+07 14124 ENERGY: 21200 7171.6949 13028.8077 5852.2515 103.3571 -31362.3720 99999999.9999 0.0000 0.0000 8489.1677 99999999.9999 303.1037 99999999.9999 99999999.9999 303.2204 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21250 3.34269e+13 -2.73279e+08 1527.34 -4.69634e+13 7.70915e+07 -1461.96 3.72944e+13 3.94989e+07 15011.9 GPRESSURE: 21250 3.34269e+13 -2.73279e+08 1575.59 -4.69634e+13 7.70916e+07 -1515.5 3.72944e+13 3.94989e+07 15015.9 PRESSAVG: 21250 3.34269e+13 -2.73278e+08 1733.02 -4.69634e+13 7.70915e+07 -1139.33 3.72944e+13 3.94994e+07 14526.4 GPRESSAVG: 21250 3.34269e+13 -2.73278e+08 1738.02 -4.69634e+13 7.70915e+07 -1139.9 3.72944e+13 3.94994e+07 14519.8 ENERGY: 21250 7204.1035 13095.3097 5812.0671 95.6211 -31379.5820 99999999.9999 0.0000 0.0000 8520.9322 99999999.9999 304.2378 99999999.9999 99999999.9999 302.1413 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21300 3.34269e+13 -2.73278e+08 1898.73 -4.69634e+13 7.70922e+07 -1923.3 3.72944e+13 3.95002e+07 13982.3 GPRESSURE: 21300 3.34269e+13 -2.73278e+08 1857.38 -4.69634e+13 7.70922e+07 -1942.43 3.72944e+13 3.95001e+07 13958.8 PRESSAVG: 21300 3.34269e+13 -2.73279e+08 1568.47 -4.69634e+13 7.70914e+07 -822.628 3.72944e+13 3.94991e+07 13891.9 GPRESSAVG: 21300 3.34269e+13 -2.73279e+08 1568.75 -4.69634e+13 7.70914e+07 -819.466 3.72944e+13 3.94991e+07 13890.6 ENERGY: 21300 7202.4444 13108.4383 5862.2232 98.0957 -31379.4450 99999999.9999 0.0000 0.0000 8449.7529 99999999.9999 301.6964 99999999.9999 99999999.9999 302.1000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21350 3.34269e+13 -2.73279e+08 2072.01 -4.69634e+13 7.7091e+07 -1210.5 3.72944e+13 3.94998e+07 14134.5 GPRESSURE: 21350 3.34269e+13 -2.73279e+08 2013.08 -4.69634e+13 7.7091e+07 -1227.12 3.72944e+13 3.94997e+07 14102.2 PRESSAVG: 21350 3.34269e+13 -2.73279e+08 1778.73 -4.69634e+13 7.70915e+07 -1214.65 3.72944e+13 3.94998e+07 14370.3 GPRESSAVG: 21350 3.34269e+13 -2.73279e+08 1776.16 -4.69634e+13 7.70915e+07 -1211.36 3.72944e+13 3.94998e+07 14369 ENERGY: 21350 7214.9959 13042.9590 5845.2428 93.1674 -31394.5662 99999999.9999 0.0000 0.0000 8512.1243 99999999.9999 303.9234 99999999.9999 99999999.9999 302.3237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21400 3.34269e+13 -2.73279e+08 1398.27 -4.69634e+13 7.70905e+07 -735.013 3.72944e+13 3.94997e+07 14176.8 GPRESSURE: 21400 3.34269e+13 -2.73279e+08 1432.37 -4.69634e+13 7.70905e+07 -742.24 3.72944e+13 3.94997e+07 14136.8 PRESSAVG: 21400 3.34269e+13 -2.73278e+08 1932.2 -4.69634e+13 7.70914e+07 -1421.36 3.72944e+13 3.94993e+07 14559.4 GPRESSAVG: 21400 3.34269e+13 -2.73278e+08 1931.86 -4.69634e+13 7.70914e+07 -1423.7 3.72944e+13 3.94993e+07 14553.4 ENERGY: 21400 7155.4881 13037.0580 5882.6435 88.6602 -31380.2892 99999999.9999 0.0000 0.0000 8435.4835 99999999.9999 301.1869 99999999.9999 99999999.9999 301.7129 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21450 3.34269e+13 -2.73278e+08 1612.73 -4.69634e+13 7.70914e+07 -845.354 3.72944e+13 3.94986e+07 14295.4 GPRESSURE: 21450 3.34269e+13 -2.73278e+08 1569.14 -4.69634e+13 7.70914e+07 -776.583 3.72944e+13 3.94987e+07 14315.6 PRESSAVG: 21450 3.34269e+13 -2.73279e+08 1783.05 -4.69634e+13 7.70913e+07 -1121.41 3.72944e+13 3.94994e+07 14165.8 GPRESSAVG: 21450 3.34269e+13 -2.73279e+08 1786.38 -4.69634e+13 7.70913e+07 -1121.06 3.72944e+13 3.94994e+07 14166.2 ENERGY: 21450 7195.5803 12939.1884 5858.8725 92.1579 -31379.9077 99999999.9999 0.0000 0.0000 8415.5135 99999999.9999 300.4739 99999999.9999 99999999.9999 300.9626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21500 3.34269e+13 -2.73279e+08 1466.85 -4.69634e+13 7.7092e+07 -1401.31 3.72944e+13 3.95003e+07 13991.3 GPRESSURE: 21500 3.34269e+13 -2.73278e+08 1449.45 -4.69634e+13 7.70919e+07 -1462.04 3.72944e+13 3.95004e+07 13913.7 PRESSAVG: 21500 3.34269e+13 -2.73278e+08 2107.52 -4.69634e+13 7.70917e+07 -1478.12 3.72944e+13 3.94991e+07 14382.2 GPRESSAVG: 21500 3.34269e+13 -2.73278e+08 2102.68 -4.69634e+13 7.70917e+07 -1477.4 3.72944e+13 3.94991e+07 14376.5 TIMING: 21500 CPU: 756.516, 0.0327938/step Wall: 756.516, 0.0327938/step, 2.09061 hours remaining, 70064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21500 7210.6929 13076.2741 5861.2717 97.6533 -31375.7744 99999999.9999 0.0000 0.0000 8392.7241 99999999.9999 299.6602 99999999.9999 99999999.9999 300.1011 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21550 3.34269e+13 -2.73279e+08 2153.88 -4.69634e+13 7.70913e+07 -562.001 3.72944e+13 3.94987e+07 15583.9 GPRESSURE: 21550 3.34269e+13 -2.73279e+08 2152.73 -4.69634e+13 7.70912e+07 -565.2 3.72944e+13 3.94987e+07 15612 PRESSAVG: 21550 3.34269e+13 -2.73279e+08 1810.77 -4.69634e+13 7.70913e+07 -1196.58 3.72944e+13 3.94989e+07 14375.9 GPRESSAVG: 21550 3.34269e+13 -2.73279e+08 1811.97 -4.69634e+13 7.70913e+07 -1198.46 3.72944e+13 3.94989e+07 14374.3 ENERGY: 21550 7179.4416 13000.1450 5876.9228 98.1802 -31411.5441 99999999.9999 0.0000 0.0000 8443.6947 99999999.9999 301.4801 99999999.9999 99999999.9999 300.5386 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21600 3.34269e+13 -2.73279e+08 2059.8 -4.69634e+13 7.70925e+07 -1493.48 3.72944e+13 3.94978e+07 13898.5 GPRESSURE: 21600 3.34269e+13 -2.73279e+08 2074.75 -4.69634e+13 7.70926e+07 -1397.98 3.72944e+13 3.9498e+07 13876.4 PRESSAVG: 21600 3.34269e+13 -2.73278e+08 2298.53 -4.69634e+13 7.70915e+07 -1261.33 3.72944e+13 3.94994e+07 14366.1 GPRESSAVG: 21600 3.34269e+13 -2.73279e+08 2304.01 -4.69634e+13 7.70915e+07 -1255.14 3.72944e+13 3.94994e+07 14363.6 ENERGY: 21600 7218.3453 13107.2754 5831.6366 96.5832 -31392.8086 99999999.9999 0.0000 0.0000 8358.3651 99999999.9999 298.4334 99999999.9999 99999999.9999 300.3270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21650 3.34269e+13 -2.73278e+08 2283.11 -4.69634e+13 7.70918e+07 -1798.64 3.72944e+13 3.94998e+07 16069 GPRESSURE: 21650 3.34269e+13 -2.73278e+08 2234.61 -4.69634e+13 7.70918e+07 -1784.95 3.72944e+13 3.94997e+07 16081.8 PRESSAVG: 21650 3.34269e+13 -2.73278e+08 1714.2 -4.69634e+13 7.70915e+07 -1474.74 3.72944e+13 3.94994e+07 14249.5 GPRESSAVG: 21650 3.34269e+13 -2.73278e+08 1713.73 -4.69634e+13 7.70915e+07 -1477.54 3.72944e+13 3.94995e+07 14244.2 ENERGY: 21650 7192.1304 13051.6450 5877.3130 90.2282 -31402.8124 99999999.9999 0.0000 0.0000 8279.0744 99999999.9999 295.6024 99999999.9999 99999999.9999 299.7928 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21700 3.34269e+13 -2.73279e+08 1698.86 -4.69634e+13 7.70924e+07 -1379.62 3.72944e+13 3.95006e+07 13997 GPRESSURE: 21700 3.34269e+13 -2.73279e+08 1749.18 -4.69634e+13 7.70923e+07 -1349.43 3.72944e+13 3.95007e+07 14034.2 PRESSAVG: 21700 3.34269e+13 -2.73278e+08 2004.4 -4.69634e+13 7.70913e+07 -1268.15 3.72944e+13 3.94992e+07 14031.8 GPRESSAVG: 21700 3.34269e+13 -2.73278e+08 2001.61 -4.69634e+13 7.70913e+07 -1271.97 3.72944e+13 3.94992e+07 14027.8 ENERGY: 21700 7149.9386 13026.3932 5820.4956 82.0812 -31414.9500 99999999.9999 0.0000 0.0000 8403.1330 99999999.9999 300.0319 99999999.9999 99999999.9999 298.6410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21750 3.34269e+13 -2.73278e+08 2223.67 -4.69634e+13 7.70909e+07 -791.928 3.72944e+13 3.94987e+07 15215.2 GPRESSURE: 21750 3.34269e+13 -2.73279e+08 2210.65 -4.69634e+13 7.70909e+07 -747.246 3.72944e+13 3.94986e+07 15162.7 PRESSAVG: 21750 3.34269e+13 -2.73279e+08 1667.42 -4.69634e+13 7.70915e+07 -1364.35 3.72944e+13 3.94995e+07 14407.6 GPRESSAVG: 21750 3.34269e+13 -2.73279e+08 1670.62 -4.69634e+13 7.70915e+07 -1359.14 3.72944e+13 3.94995e+07 14401.1 ENERGY: 21750 7132.6136 12939.4290 5856.3749 89.0263 -31403.6442 99999999.9999 0.0000 0.0000 8377.5557 99999999.9999 299.1186 99999999.9999 99999999.9999 298.9602 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21800 3.34269e+13 -2.73279e+08 2197.16 -4.69634e+13 7.70913e+07 -946.727 3.72944e+13 3.94982e+07 15472.9 GPRESSURE: 21800 3.34269e+13 -2.73279e+08 2199.21 -4.69634e+13 7.70914e+07 -859.072 3.72944e+13 3.94981e+07 15450.1 PRESSAVG: 21800 3.34269e+13 -2.73279e+08 2035.96 -4.69634e+13 7.70919e+07 -1183.71 3.72944e+13 3.94996e+07 14456.9 GPRESSAVG: 21800 3.34269e+13 -2.73279e+08 2031.6 -4.69634e+13 7.70919e+07 -1184.15 3.72944e+13 3.94996e+07 14454.9 ENERGY: 21800 7142.3292 13057.2977 5851.4708 88.7957 -31406.3320 99999999.9999 0.0000 0.0000 8294.4110 99999999.9999 296.1500 99999999.9999 99999999.9999 297.7793 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21850 3.34269e+13 -2.73278e+08 1132.09 -4.69634e+13 7.70909e+07 -723.253 3.72944e+13 3.94996e+07 13759.2 GPRESSURE: 21850 3.34269e+13 -2.73278e+08 1117.1 -4.69634e+13 7.7091e+07 -766.774 3.72944e+13 3.94995e+07 13698.2 PRESSAVG: 21850 3.34269e+13 -2.73279e+08 1540.51 -4.69634e+13 7.70917e+07 -1285.91 3.72944e+13 3.94991e+07 14168.2 GPRESSAVG: 21850 3.34269e+13 -2.73279e+08 1543.71 -4.69634e+13 7.70917e+07 -1283.42 3.72944e+13 3.94991e+07 14166.3 ENERGY: 21850 7176.8762 13076.2389 5839.3962 103.2471 -31398.0231 99999999.9999 0.0000 0.0000 8294.3849 99999999.9999 296.1490 99999999.9999 99999999.9999 299.2500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21900 3.34269e+13 -2.73278e+08 2393.66 -4.69634e+13 7.70912e+07 -1883.12 3.72944e+13 3.94992e+07 14385.4 GPRESSURE: 21900 3.34269e+13 -2.73278e+08 2478.99 -4.69634e+13 7.70912e+07 -1886.04 3.72944e+13 3.94992e+07 14429.4 PRESSAVG: 21900 3.34269e+13 -2.73279e+08 2078.41 -4.69634e+13 7.70912e+07 -1515.96 3.72944e+13 3.94989e+07 14435.7 GPRESSAVG: 21900 3.34269e+13 -2.73279e+08 2078.5 -4.69634e+13 7.70912e+07 -1525.53 3.72944e+13 3.94989e+07 14429.7 ENERGY: 21900 7157.1497 12884.9996 5885.7811 86.9953 -31412.7321 99999999.9999 0.0000 0.0000 8423.1509 99999999.9999 300.7466 99999999.9999 99999999.9999 297.7878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 21950 3.34269e+13 -2.73279e+08 1489.9 -4.69634e+13 7.70918e+07 -1213.3 3.72944e+13 3.95016e+07 14512.2 GPRESSURE: 21950 3.34269e+13 -2.73279e+08 1449.34 -4.69634e+13 7.70917e+07 -1212.94 3.72944e+13 3.95016e+07 14526.2 PRESSAVG: 21950 3.34269e+13 -2.73279e+08 1839.24 -4.69634e+13 7.70914e+07 -975.907 3.72944e+13 3.94996e+07 14299.4 GPRESSAVG: 21950 3.34269e+13 -2.73279e+08 1835.5 -4.69634e+13 7.70914e+07 -972.014 3.72944e+13 3.94996e+07 14299.9 ENERGY: 21950 7169.2431 13030.0443 5873.1727 87.1659 -31367.4146 99999999.9999 0.0000 0.0000 8353.6258 99999999.9999 298.2642 99999999.9999 99999999.9999 298.3322 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22000 3.34269e+13 -2.7328e+08 2143.67 -4.69634e+13 7.70913e+07 -1547.6 3.72944e+13 3.94996e+07 13248.8 GPRESSURE: 22000 3.34269e+13 -2.7328e+08 2143.27 -4.69634e+13 7.70913e+07 -1563.84 3.72944e+13 3.94996e+07 13269.6 PRESSAVG: 22000 3.34269e+13 -2.73279e+08 2034.93 -4.69634e+13 7.70916e+07 -1377.45 3.72944e+13 3.94997e+07 14233.7 GPRESSAVG: 22000 3.34269e+13 -2.73279e+08 2037.63 -4.69634e+13 7.70916e+07 -1380.66 3.72944e+13 3.94997e+07 14224.9 TIMING: 22000 CPU: 773.007, 0.0329815/step Wall: 773.007, 0.0329815/step, 2.09799 hours remaining, 70232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 7181.4033 13089.5439 5859.6454 91.6852 -31397.4069 99999999.9999 0.0000 0.0000 8230.5469 99999999.9999 293.8697 99999999.9999 99999999.9999 297.7708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 PRESSURE: 22050 3.34269e+13 -2.73277e+08 881.355 -4.69634e+13 7.70916e+07 -1475.85 3.72944e+13 3.94993e+07 13746.3 GPRESSURE: 22050 3.34269e+13 -2.73277e+08 855.124 -4.69634e+13 7.70916e+07 -1466.58 3.72944e+13 3.94993e+07 13758.4 PRESSAVG: 22050 3.34269e+13 -2.73279e+08 2047.25 -4.69634e+13 7.70913e+07 -1159.22 3.72944e+13 3.94994e+07 14302.7 GPRESSAVG: 22050 3.34269e+13 -2.73279e+08 2048.95 -4.69634e+13 7.70913e+07 -1156.16 3.72944e+13 3.94994e+07 14302 ENERGY: 22050 7234.0561 13025.4663 5861.8521 87.8900 -31420.8861 99999999.9999 0.0000 0.0000 8370.4909 99999999.9999 298.8664 99999999.9999 99999999.9999 298.9321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22100 3.34269e+13 -2.73278e+08 1746.77 -4.69634e+13 7.70916e+07 -1022 3.72944e+13 3.94982e+07 14192.1 GPRESSURE: 22100 3.34269e+13 -2.73278e+08 1719.41 -4.69634e+13 7.70916e+07 -960.381 3.72944e+13 3.94982e+07 14194.1 PRESSAVG: 22100 3.34269e+13 -2.73279e+08 1891.24 -4.69634e+13 7.70912e+07 -1365.94 3.72944e+13 3.94996e+07 14155.5 GPRESSAVG: 22100 3.34269e+13 -2.73279e+08 1887.96 -4.69634e+13 7.70912e+07 -1366.9 3.72944e+13 3.94996e+07 14150.2 ENERGY: 22100 7170.4864 13002.8190 5874.0406 87.1145 -31387.5263 99999999.9999 0.0000 0.0000 8399.7055 99999999.9999 299.9095 99999999.9999 99999999.9999 298.6443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22150 3.34269e+13 -2.73279e+08 1313.08 -4.69634e+13 7.70918e+07 -910.326 3.72944e+13 3.95001e+07 14660 GPRESSURE: 22150 3.34269e+13 -2.73279e+08 1266.17 -4.69634e+13 7.70918e+07 -941.97 3.72944e+13 3.95002e+07 14703.4 PRESSAVG: 22150 3.34269e+13 -2.73278e+08 1903.97 -4.69634e+13 7.70914e+07 -1141.41 3.72944e+13 3.94993e+07 14623.2 GPRESSAVG: 22150 3.34269e+13 -2.73278e+08 1903.19 -4.69634e+13 7.70914e+07 -1144.09 3.72944e+13 3.94993e+07 14616.8 ENERGY: 22150 7136.1801 13019.0199 5798.0224 92.9568 -31369.3976 99999999.9999 0.0000 0.0000 8447.1510 99999999.9999 301.6035 99999999.9999 99999999.9999 298.8988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22200 3.34269e+13 -2.73278e+08 2396.14 -4.69634e+13 7.7091e+07 -1226.58 3.72944e+13 3.95008e+07 13842.2 GPRESSURE: 22200 3.34269e+13 -2.73278e+08 2413.13 -4.69634e+13 7.70909e+07 -1264.98 3.72944e+13 3.95008e+07 13884.5 PRESSAVG: 22200 3.34269e+13 -2.73279e+08 1916.41 -4.69634e+13 7.70914e+07 -1221.83 3.72944e+13 3.94987e+07 14292.3 GPRESSAVG: 22200 3.34269e+13 -2.73279e+08 1919.68 -4.69634e+13 7.70914e+07 -1219.81 3.72944e+13 3.94987e+07 14295.8 ENERGY: 22200 7201.4197 12991.8788 5838.5329 99.7600 -31366.0528 99999999.9999 0.0000 0.0000 8337.2993 99999999.9999 297.6813 99999999.9999 99999999.9999 299.5165 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22250 3.34269e+13 -2.73278e+08 1187.32 -4.69634e+13 7.70919e+07 -1020.56 3.72944e+13 3.9498e+07 15553.3 GPRESSURE: 22250 3.34269e+13 -2.73278e+08 1177.44 -4.69634e+13 7.70919e+07 -965.965 3.72944e+13 3.94981e+07 15498 PRESSAVG: 22250 3.34269e+13 -2.73278e+08 2088.81 -4.69634e+13 7.70916e+07 -1358.06 3.72944e+13 3.94998e+07 14212.3 GPRESSAVG: 22250 3.34269e+13 -2.73278e+08 2088.72 -4.69634e+13 7.70916e+07 -1359.15 3.72944e+13 3.94998e+07 14205.7 ENERGY: 22250 7169.9783 13017.4799 5838.2193 95.0412 -31403.2921 99999999.9999 0.0000 0.0000 8424.4097 99999999.9999 300.7915 99999999.9999 99999999.9999 300.2091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22300 3.34269e+13 -2.73279e+08 1766.04 -4.69634e+13 7.70917e+07 -1214.28 3.72944e+13 3.94988e+07 12933.6 GPRESSURE: 22300 3.34269e+13 -2.73279e+08 1778.55 -4.69634e+13 7.70918e+07 -1237.7 3.72944e+13 3.94988e+07 12949.3 PRESSAVG: 22300 3.34269e+13 -2.73279e+08 1905.95 -4.69634e+13 7.70918e+07 -861.363 3.72944e+13 3.94987e+07 14553.4 GPRESSAVG: 22300 3.34269e+13 -2.73279e+08 1905.08 -4.69634e+13 7.70918e+07 -860.966 3.72944e+13 3.94987e+07 14550.2 ENERGY: 22300 7228.2161 12932.5016 5848.2731 106.6792 -31388.7013 99999999.9999 0.0000 0.0000 8346.1743 99999999.9999 297.9982 99999999.9999 99999999.9999 298.0197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22350 3.34269e+13 -2.73279e+08 2610.14 -4.69634e+13 7.70908e+07 -1174.34 3.72944e+13 3.94987e+07 14089.5 GPRESSURE: 22350 3.34269e+13 -2.73279e+08 2582.1 -4.69634e+13 7.70907e+07 -1197.2 3.72944e+13 3.94987e+07 14070.9 PRESSAVG: 22350 3.34269e+13 -2.73279e+08 1885.7 -4.69634e+13 7.70918e+07 -1428.33 3.72944e+13 3.94994e+07 14015.7 GPRESSAVG: 22350 3.34269e+13 -2.73279e+08 1889.76 -4.69634e+13 7.70918e+07 -1428.43 3.72944e+13 3.94994e+07 14013.9 ENERGY: 22350 7227.1545 12997.2438 5835.4462 100.0748 -31424.4860 99999999.9999 0.0000 0.0000 8316.3717 99999999.9999 296.9341 99999999.9999 99999999.9999 298.3503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22400 3.34269e+13 -2.73278e+08 2426.53 -4.69634e+13 7.70912e+07 -938.929 3.72944e+13 3.94973e+07 14277.4 GPRESSURE: 22400 3.34269e+13 -2.73278e+08 2469.27 -4.69634e+13 7.70912e+07 -956.26 3.72944e+13 3.94973e+07 14176.3 PRESSAVG: 22400 3.34269e+13 -2.73279e+08 2153.47 -4.69634e+13 7.70915e+07 -1384.55 3.72944e+13 3.94991e+07 14462.2 GPRESSAVG: 22400 3.34269e+13 -2.73279e+08 2151.81 -4.69634e+13 7.70915e+07 -1381.56 3.72944e+13 3.94991e+07 14453.5 ENERGY: 22400 7168.7659 13026.9812 5825.8987 81.8882 -31380.4527 99999999.9999 0.0000 0.0000 8359.7521 99999999.9999 298.4829 99999999.9999 99999999.9999 297.8145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22450 3.34269e+13 -2.73279e+08 2397.47 -4.69634e+13 7.70917e+07 -1358.2 3.72944e+13 3.9501e+07 14445.4 GPRESSURE: 22450 3.34269e+13 -2.73279e+08 2408.95 -4.69634e+13 7.70917e+07 -1308.03 3.72944e+13 3.95009e+07 14461.4 PRESSAVG: 22450 3.34269e+13 -2.73279e+08 1836.41 -4.69634e+13 7.70918e+07 -1115.05 3.72944e+13 3.94988e+07 14222.2 GPRESSAVG: 22450 3.34269e+13 -2.73279e+08 1834.99 -4.69634e+13 7.70918e+07 -1117.68 3.72944e+13 3.94988e+07 14221.3 ENERGY: 22450 7185.3999 13036.4461 5880.7365 91.0992 -31391.7567 99999999.9999 0.0000 0.0000 8323.0451 99999999.9999 297.1723 99999999.9999 99999999.9999 299.2808 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22500 3.34269e+13 -2.73278e+08 2081.89 -4.69634e+13 7.70914e+07 -1308.71 3.72944e+13 3.94993e+07 13180.6 GPRESSURE: 22500 3.34269e+13 -2.73278e+08 2027.01 -4.69634e+13 7.70914e+07 -1263.95 3.72944e+13 3.94993e+07 13219.7 PRESSAVG: 22500 3.34269e+13 -2.73278e+08 1593.62 -4.69634e+13 7.70915e+07 -1168.65 3.72944e+13 3.94994e+07 14358.1 GPRESSAVG: 22500 3.34269e+13 -2.73278e+08 1592.04 -4.69634e+13 7.70915e+07 -1163.78 3.72944e+13 3.94994e+07 14357.8 TIMING: 22500 CPU: 789.45, 0.0328857/step Wall: 789.45, 0.0328857/step, 2.08733 hours remaining, 70103 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22500 7159.5864 13053.9118 5863.7236 99.5628 -31383.5641 99999999.9999 0.0000 0.0000 8334.7185 99999999.9999 297.5891 99999999.9999 99999999.9999 298.9983 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22550 3.34269e+13 -2.73279e+08 1962.6 -4.69634e+13 7.70921e+07 -1430.96 3.72944e+13 3.94991e+07 14949.2 GPRESSURE: 22550 3.34269e+13 -2.73279e+08 1995.91 -4.69634e+13 7.70921e+07 -1435.5 3.72944e+13 3.94989e+07 14897.9 PRESSAVG: 22550 3.34269e+13 -2.73278e+08 2012.08 -4.69634e+13 7.70914e+07 -1335.2 3.72944e+13 3.94995e+07 14350.8 GPRESSAVG: 22550 3.34269e+13 -2.73278e+08 2012.15 -4.69634e+13 7.70913e+07 -1340.63 3.72944e+13 3.94995e+07 14348.1 ENERGY: 22550 7161.0893 13072.3361 5867.9014 76.1540 -31389.8846 99999999.9999 0.0000 0.0000 8378.5664 99999999.9999 299.1547 99999999.9999 99999999.9999 298.4819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22600 3.34269e+13 -2.73279e+08 1668.86 -4.69634e+13 7.70928e+07 -1732.33 3.72944e+13 3.94988e+07 14295.1 GPRESSURE: 22600 3.34269e+13 -2.73279e+08 1652.18 -4.69634e+13 7.70928e+07 -1756.6 3.72944e+13 3.94987e+07 14281.2 PRESSAVG: 22600 3.34269e+13 -2.73279e+08 2073.92 -4.69634e+13 7.70918e+07 -1231.3 3.72944e+13 3.94994e+07 14203 GPRESSAVG: 22600 3.34269e+13 -2.73279e+08 2074.81 -4.69634e+13 7.70918e+07 -1230.09 3.72944e+13 3.94994e+07 14198.3 ENERGY: 22600 7220.2134 12976.5082 5858.2148 91.1528 -31403.7167 99999999.9999 0.0000 0.0000 8323.9600 99999999.9999 297.2050 99999999.9999 99999999.9999 299.9315 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22650 3.34269e+13 -2.73279e+08 2154.25 -4.69634e+13 7.70917e+07 -1573.6 3.72944e+13 3.94983e+07 15045.4 GPRESSURE: 22650 3.34269e+13 -2.73279e+08 2176.5 -4.69634e+13 7.70917e+07 -1567.25 3.72944e+13 3.94984e+07 15021.6 PRESSAVG: 22650 3.34269e+13 -2.73278e+08 1952.77 -4.69634e+13 7.70916e+07 -1260.69 3.72944e+13 3.94989e+07 14219.3 GPRESSAVG: 22650 3.34269e+13 -2.73278e+08 1950.07 -4.69634e+13 7.70916e+07 -1262.29 3.72944e+13 3.94989e+07 14216.8 ENERGY: 22650 7215.2235 13031.1574 5817.8950 81.1803 -31401.2795 99999999.9999 0.0000 0.0000 8368.8368 99999999.9999 298.8073 99999999.9999 99999999.9999 298.8134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22700 3.34269e+13 -2.73279e+08 2254.54 -4.69634e+13 7.70917e+07 -1876.25 3.72944e+13 3.94995e+07 15054.1 GPRESSURE: 22700 3.34269e+13 -2.73279e+08 2256.06 -4.69634e+13 7.70917e+07 -1874.42 3.72944e+13 3.94995e+07 15033 PRESSAVG: 22700 3.34269e+13 -2.73279e+08 2021.7 -4.69634e+13 7.70915e+07 -1400.92 3.72944e+13 3.94996e+07 14172.9 GPRESSAVG: 22700 3.34269e+13 -2.73279e+08 2018.66 -4.69634e+13 7.70915e+07 -1398.42 3.72944e+13 3.94996e+07 14170.9 ENERGY: 22700 7183.0073 13016.4888 5851.0936 86.5800 -31389.8864 99999999.9999 0.0000 0.0000 8355.7397 99999999.9999 298.3397 99999999.9999 99999999.9999 298.5946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22750 3.34269e+13 -2.73279e+08 1731.91 -4.69634e+13 7.70919e+07 -1485.63 3.72944e+13 3.94991e+07 14226.7 GPRESSURE: 22750 3.34269e+13 -2.73279e+08 1762.84 -4.69634e+13 7.7092e+07 -1487.01 3.72944e+13 3.94993e+07 14187.7 PRESSAVG: 22750 3.34269e+13 -2.73279e+08 1917.75 -4.69634e+13 7.70911e+07 -1162.17 3.72944e+13 3.94991e+07 14140.9 GPRESSAVG: 22750 3.34269e+13 -2.73279e+08 1923.44 -4.69634e+13 7.70911e+07 -1163.25 3.72944e+13 3.94991e+07 14139.9 ENERGY: 22750 7156.9988 13009.4288 5812.3131 87.2087 -31370.2348 99999999.9999 0.0000 0.0000 8413.5201 99999999.9999 300.4027 99999999.9999 99999999.9999 298.8016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22800 3.34269e+13 -2.73279e+08 1333.23 -4.69634e+13 7.70922e+07 -1533.53 3.72944e+13 3.94993e+07 13269.4 GPRESSURE: 22800 3.34269e+13 -2.73279e+08 1299.63 -4.69634e+13 7.70922e+07 -1566.05 3.72944e+13 3.94995e+07 13264.8 PRESSAVG: 22800 3.34269e+13 -2.73279e+08 1755.87 -4.69634e+13 7.70916e+07 -1323.21 3.72944e+13 3.94994e+07 14524.1 GPRESSAVG: 22800 3.34269e+13 -2.73279e+08 1756.5 -4.69634e+13 7.70916e+07 -1321.94 3.72944e+13 3.94994e+07 14516.2 ENERGY: 22800 7190.2747 13048.5316 5805.2422 94.9577 -31367.7575 99999999.9999 0.0000 0.0000 8308.7701 99999999.9999 296.6626 99999999.9999 99999999.9999 299.1913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22850 3.34269e+13 -2.73278e+08 2390.26 -4.69634e+13 7.70909e+07 -1706.03 3.72944e+13 3.94998e+07 14212.6 GPRESSURE: 22850 3.34269e+13 -2.73278e+08 2406.44 -4.69634e+13 7.70909e+07 -1691.83 3.72944e+13 3.94998e+07 14188.5 PRESSAVG: 22850 3.34269e+13 -2.73279e+08 1739.07 -4.69634e+13 7.70914e+07 -1379 3.72944e+13 3.94992e+07 14214 GPRESSAVG: 22850 3.34269e+13 -2.73279e+08 1732.84 -4.69634e+13 7.70914e+07 -1381.42 3.72944e+13 3.94992e+07 14209.3 ENERGY: 22850 7209.7118 13004.1208 5795.7792 91.8812 -31381.9083 99999999.9999 0.0000 0.0000 8414.8015 99999999.9999 300.4485 99999999.9999 99999999.9999 298.4626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22900 3.34269e+13 -2.73278e+08 2451 -4.69634e+13 7.70916e+07 -1376.16 3.72944e+13 3.95001e+07 14071.2 GPRESSURE: 22900 3.34269e+13 -2.73278e+08 2496.5 -4.69634e+13 7.70917e+07 -1343.52 3.72944e+13 3.95001e+07 14012.6 PRESSAVG: 22900 3.34269e+13 -2.73278e+08 2284.1 -4.69634e+13 7.70915e+07 -1418 3.72944e+13 3.94996e+07 14601.7 GPRESSAVG: 22900 3.34269e+13 -2.73278e+08 2285.73 -4.69634e+13 7.70915e+07 -1421.33 3.72944e+13 3.94996e+07 14599.3 ENERGY: 22900 7174.3078 13162.2764 5825.9314 96.8058 -31416.5187 99999999.9999 0.0000 0.0000 8299.0907 99999999.9999 296.3170 99999999.9999 99999999.9999 299.2046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 22950 3.34269e+13 -2.73278e+08 2211.19 -4.69634e+13 7.70905e+07 -1017.25 3.72944e+13 3.94993e+07 14609.3 GPRESSURE: 22950 3.34269e+13 -2.73278e+08 2163.72 -4.69634e+13 7.70905e+07 -1001.16 3.72944e+13 3.94993e+07 14616.5 PRESSAVG: 22950 3.34269e+13 -2.73278e+08 2048.1 -4.69634e+13 7.70913e+07 -1008.99 3.72944e+13 3.94995e+07 13987 GPRESSAVG: 22950 3.34269e+13 -2.73278e+08 2049.96 -4.69634e+13 7.70913e+07 -1004.34 3.72944e+13 3.94995e+07 13981.3 ENERGY: 22950 7217.5908 12983.9700 5815.9987 95.2018 -31395.2857 99999999.9999 0.0000 0.0000 8415.4171 99999999.9999 300.4704 99999999.9999 99999999.9999 299.4340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23000 3.34269e+13 -2.73279e+08 1462.08 -4.69634e+13 7.70915e+07 -780.183 3.72944e+13 3.95004e+07 14192.9 GPRESSURE: 23000 3.34269e+13 -2.73279e+08 1427.07 -4.69634e+13 7.70915e+07 -812.597 3.72944e+13 3.95003e+07 14253.8 PRESSAVG: 23000 3.34269e+13 -2.73278e+08 1757.02 -4.69634e+13 7.70914e+07 -1383.88 3.72944e+13 3.94991e+07 14446.2 GPRESSAVG: 23000 3.34269e+13 -2.73278e+08 1753.22 -4.69634e+13 7.70914e+07 -1389.91 3.72944e+13 3.94991e+07 14446.2 TIMING: 23000 CPU: 805.957, 0.0330154/step Wall: 805.957, 0.0330154/step, 2.09098 hours remaining, 70166 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 7200.2437 13087.2328 5844.9288 90.2494 -31370.2670 99999999.9999 0.0000 0.0000 8343.9870 99999999.9999 297.9201 99999999.9999 99999999.9999 300.0861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 PRESSURE: 23050 3.34269e+13 -2.73278e+08 1805.87 -4.69634e+13 7.70912e+07 -1691.32 3.72944e+13 3.94998e+07 14753.3 GPRESSURE: 23050 3.34269e+13 -2.73279e+08 1825.59 -4.69634e+13 7.70912e+07 -1623.91 3.72944e+13 3.94998e+07 14773.2 PRESSAVG: 23050 3.34269e+13 -2.73279e+08 2137.69 -4.69634e+13 7.70915e+07 -1441.21 3.72944e+13 3.94989e+07 14011.4 GPRESSAVG: 23050 3.34269e+13 -2.73279e+08 2140.55 -4.69634e+13 7.70915e+07 -1439.57 3.72944e+13 3.94989e+07 14004.9 ENERGY: 23050 7186.2205 13037.6819 5829.3352 94.1966 -31362.5265 99999999.9999 0.0000 0.0000 8336.3811 99999999.9999 297.6485 99999999.9999 99999999.9999 299.7687 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23100 3.34269e+13 -2.73278e+08 1392.26 -4.69634e+13 7.70923e+07 -930.151 3.72944e+13 3.94991e+07 13585.9 GPRESSURE: 23100 3.34269e+13 -2.73278e+08 1386.52 -4.69634e+13 7.70923e+07 -965.83 3.72944e+13 3.94991e+07 13619.1 PRESSAVG: 23100 3.34269e+13 -2.73279e+08 1611.08 -4.69634e+13 7.70914e+07 -965.319 3.72944e+13 3.94994e+07 14209.9 GPRESSAVG: 23100 3.34269e+13 -2.73279e+08 1612.36 -4.69634e+13 7.70914e+07 -963.49 3.72944e+13 3.94994e+07 14206.2 ENERGY: 23100 7151.9338 12988.7717 5853.2105 88.3391 -31380.3362 99999999.9999 0.0000 0.0000 8387.1711 99999999.9999 299.4619 99999999.9999 99999999.9999 298.4685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23150 3.34269e+13 -2.73278e+08 2114.2 -4.69634e+13 7.70932e+07 -964.587 3.72944e+13 3.9499e+07 14287.9 GPRESSURE: 23150 3.34269e+13 -2.73279e+08 2100.95 -4.69634e+13 7.70932e+07 -985.288 3.72944e+13 3.94991e+07 14303.6 PRESSAVG: 23150 3.34269e+13 -2.73278e+08 1750.22 -4.69634e+13 7.70917e+07 -1247.11 3.72944e+13 3.94993e+07 14208.3 GPRESSAVG: 23150 3.34269e+13 -2.73278e+08 1748.48 -4.69634e+13 7.70917e+07 -1249.23 3.72944e+13 3.94993e+07 14202.7 ENERGY: 23150 7185.0045 12973.0705 5843.4722 89.1120 -31374.9394 99999999.9999 0.0000 0.0000 8383.3545 99999999.9999 299.3257 99999999.9999 99999999.9999 299.0759 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23200 3.34269e+13 -2.73279e+08 1768.44 -4.69634e+13 7.70914e+07 -1489.31 3.72944e+13 3.94993e+07 15443.7 GPRESSURE: 23200 3.34269e+13 -2.73279e+08 1783.79 -4.69634e+13 7.70914e+07 -1448.95 3.72944e+13 3.94993e+07 15487.1 PRESSAVG: 23200 3.34269e+13 -2.73279e+08 1783.13 -4.69634e+13 7.70915e+07 -1436.16 3.72944e+13 3.94995e+07 14620.4 GPRESSAVG: 23200 3.34269e+13 -2.73279e+08 1785.89 -4.69634e+13 7.70915e+07 -1433.65 3.72944e+13 3.94995e+07 14620.2 ENERGY: 23200 7252.4384 13108.0376 5777.1344 93.3031 -31385.6820 99999999.9999 0.0000 0.0000 8372.6309 99999999.9999 298.9428 99999999.9999 99999999.9999 300.0275 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23250 3.34269e+13 -2.73279e+08 1797.36 -4.69634e+13 7.70917e+07 -1518.82 3.72944e+13 3.95007e+07 14563.2 GPRESSURE: 23250 3.34269e+13 -2.73279e+08 1838.47 -4.69634e+13 7.70917e+07 -1538.36 3.72944e+13 3.95008e+07 14557.4 PRESSAVG: 23250 3.34269e+13 -2.73279e+08 1614.03 -4.69634e+13 7.70914e+07 -1297.32 3.72944e+13 3.94993e+07 14292.1 GPRESSAVG: 23250 3.34269e+13 -2.73279e+08 1616.86 -4.69634e+13 7.70914e+07 -1296.11 3.72944e+13 3.94993e+07 14287.6 ENERGY: 23250 7125.8123 12922.5937 5841.7870 101.4257 -31359.0707 99999999.9999 0.0000 0.0000 8465.9135 99999999.9999 302.2734 99999999.9999 99999999.9999 300.2720 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23300 3.34269e+13 -2.73278e+08 2388.83 -4.69634e+13 7.70916e+07 -915.52 3.72944e+13 3.94989e+07 14640.9 GPRESSURE: 23300 3.34269e+13 -2.73278e+08 2471.78 -4.69634e+13 7.70916e+07 -906.225 3.72944e+13 3.94989e+07 14670.1 PRESSAVG: 23300 3.34269e+13 -2.73278e+08 2146.28 -4.69634e+13 7.70916e+07 -1176.78 3.72944e+13 3.94992e+07 14202.4 GPRESSAVG: 23300 3.34269e+13 -2.73278e+08 2147.5 -4.69634e+13 7.70916e+07 -1180.39 3.72944e+13 3.94992e+07 14196.3 ENERGY: 23300 7202.0594 13034.9500 5819.6964 88.5191 -31394.0273 99999999.9999 0.0000 0.0000 8356.2995 99999999.9999 298.3597 99999999.9999 99999999.9999 299.3945 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23350 3.34269e+13 -2.73279e+08 2219.04 -4.69634e+13 7.70913e+07 -1641.91 3.72944e+13 3.94998e+07 13389 GPRESSURE: 23350 3.34269e+13 -2.73279e+08 2216.62 -4.69634e+13 7.70913e+07 -1629.27 3.72944e+13 3.94997e+07 13330.9 PRESSAVG: 23350 3.34269e+13 -2.73279e+08 1715.9 -4.69634e+13 7.70917e+07 -1183.97 3.72944e+13 3.94995e+07 14324.7 GPRESSAVG: 23350 3.34269e+13 -2.73279e+08 1716.4 -4.69634e+13 7.70917e+07 -1180.18 3.72944e+13 3.94995e+07 14322.2 ENERGY: 23350 7198.3733 12962.0002 5822.6621 92.2206 -31406.9367 99999999.9999 0.0000 0.0000 8466.2768 99999999.9999 302.2864 99999999.9999 99999999.9999 300.4680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23400 3.34269e+13 -2.73279e+08 2352.27 -4.69634e+13 7.70907e+07 -576.302 3.72944e+13 3.94996e+07 14680.4 GPRESSURE: 23400 3.34269e+13 -2.73279e+08 2365.6 -4.69634e+13 7.70907e+07 -593.508 3.72944e+13 3.94996e+07 14671.4 PRESSAVG: 23400 3.34269e+13 -2.73279e+08 2213.43 -4.69634e+13 7.70914e+07 -1498.54 3.72944e+13 3.94994e+07 14089.5 GPRESSAVG: 23400 3.34269e+13 -2.73279e+08 2213.01 -4.69634e+13 7.70914e+07 -1498.53 3.72944e+13 3.94994e+07 14087.4 ENERGY: 23400 7202.5584 13117.4697 5858.8698 93.2276 -31381.0045 99999999.9999 0.0000 0.0000 8363.0146 99999999.9999 298.5994 99999999.9999 99999999.9999 300.6222 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23450 3.34269e+13 -2.73279e+08 2211.82 -4.69634e+13 7.7092e+07 -1443.78 3.72944e+13 3.94999e+07 14336.9 GPRESSURE: 23450 3.34269e+13 -2.73279e+08 2308.46 -4.69634e+13 7.7092e+07 -1425.17 3.72944e+13 3.94999e+07 14342.1 PRESSAVG: 23450 3.34269e+13 -2.73279e+08 2041.47 -4.69634e+13 7.70914e+07 -1026.21 3.72944e+13 3.94996e+07 14441.9 GPRESSAVG: 23450 3.34269e+13 -2.73279e+08 2045.63 -4.69634e+13 7.70914e+07 -1029.64 3.72944e+13 3.94996e+07 14435.4 ENERGY: 23450 7186.6520 13084.2412 5881.5689 78.5297 -31415.2680 99999999.9999 0.0000 0.0000 8404.1832 99999999.9999 300.0693 99999999.9999 99999999.9999 300.2824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23500 3.34269e+13 -2.73279e+08 2433.75 -4.69634e+13 7.7092e+07 -568.769 3.72944e+13 3.9499e+07 14901.2 GPRESSURE: 23500 3.34269e+13 -2.73279e+08 2376.75 -4.69634e+13 7.7092e+07 -599.208 3.72944e+13 3.94989e+07 14871.9 PRESSAVG: 23500 3.34269e+13 -2.73278e+08 1794.79 -4.69634e+13 7.70916e+07 -1145.54 3.72944e+13 3.9499e+07 14142.4 GPRESSAVG: 23500 3.34269e+13 -2.73278e+08 1790.38 -4.69634e+13 7.70916e+07 -1144.06 3.72944e+13 3.9499e+07 14141.5 TIMING: 23500 CPU: 822.391, 0.0328665/step Wall: 822.391, 0.0328665/step, 2.07698 hours remaining, 69987 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23500 7206.8870 12997.1918 5845.7174 92.2783 -31384.7620 99999999.9999 0.0000 0.0000 8505.5591 99999999.9999 303.6889 99999999.9999 99999999.9999 301.9402 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23550 3.34269e+13 -2.73279e+08 1614.55 -4.69634e+13 7.70918e+07 -716.399 3.72944e+13 3.94981e+07 14270.7 GPRESSURE: 23550 3.34269e+13 -2.73279e+08 1592.44 -4.69634e+13 7.70918e+07 -758.402 3.72944e+13 3.9498e+07 14254.2 PRESSAVG: 23550 3.34269e+13 -2.73279e+08 1842.72 -4.69634e+13 7.70917e+07 -1243.61 3.72944e+13 3.94995e+07 14362.3 GPRESSAVG: 23550 3.34269e+13 -2.73279e+08 1841.66 -4.69634e+13 7.70917e+07 -1242.14 3.72944e+13 3.94995e+07 14356.7 ENERGY: 23550 7199.7810 12976.5284 5858.4927 91.1972 -31372.7960 99999999.9999 0.0000 0.0000 8556.9699 99999999.9999 305.5246 99999999.9999 99999999.9999 302.2036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23600 3.34269e+13 -2.73279e+08 1930.58 -4.69634e+13 7.70914e+07 -1787.44 3.72944e+13 3.94997e+07 13759.5 GPRESSURE: 23600 3.34269e+13 -2.73279e+08 1945.44 -4.69634e+13 7.70914e+07 -1767.34 3.72944e+13 3.94997e+07 13760.3 PRESSAVG: 23600 3.34269e+13 -2.73278e+08 1725.25 -4.69634e+13 7.70911e+07 -1168.98 3.72944e+13 3.94992e+07 14246.7 GPRESSAVG: 23600 3.34269e+13 -2.73278e+08 1731.45 -4.69634e+13 7.70911e+07 -1171.14 3.72944e+13 3.94992e+07 14241.8 ENERGY: 23600 7184.9965 13055.9794 5853.2659 103.0553 -31363.9795 99999999.9999 0.0000 0.0000 8376.9686 99999999.9999 299.0977 99999999.9999 99999999.9999 302.7645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23650 3.34269e+13 -2.73279e+08 1567.33 -4.69634e+13 7.70912e+07 -1452.93 3.72944e+13 3.94999e+07 14035 GPRESSURE: 23650 3.34269e+13 -2.73279e+08 1646.91 -4.69634e+13 7.70912e+07 -1476.54 3.72944e+13 3.94998e+07 14011.9 PRESSAVG: 23650 3.34269e+13 -2.73279e+08 1797.57 -4.69634e+13 7.70913e+07 -1512.02 3.72944e+13 3.94993e+07 14363.9 GPRESSAVG: 23650 3.34269e+13 -2.73279e+08 1791.56 -4.69634e+13 7.70913e+07 -1514.18 3.72944e+13 3.94993e+07 14363.5 ENERGY: 23650 7225.9529 13000.2608 5846.9818 97.6341 -31380.7660 99999999.9999 0.0000 0.0000 8479.2380 99999999.9999 302.7492 99999999.9999 99999999.9999 301.9552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23700 3.34269e+13 -2.73279e+08 2001.56 -4.69634e+13 7.70917e+07 -1517.35 3.72944e+13 3.94993e+07 13549.5 GPRESSURE: 23700 3.34269e+13 -2.73279e+08 2007.46 -4.69634e+13 7.70918e+07 -1503.09 3.72944e+13 3.94993e+07 13567.4 PRESSAVG: 23700 3.34269e+13 -2.73279e+08 1842.39 -4.69634e+13 7.70916e+07 -997.338 3.72944e+13 3.94995e+07 14064.9 GPRESSAVG: 23700 3.34269e+13 -2.73279e+08 1843.47 -4.69634e+13 7.70916e+07 -990.296 3.72944e+13 3.94995e+07 14060.7 ENERGY: 23700 7181.7077 12956.9475 5855.2284 88.9034 -31391.3593 99999999.9999 0.0000 0.0000 8506.6349 99999999.9999 303.7274 99999999.9999 99999999.9999 301.1825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23750 3.34269e+13 -2.73279e+08 2155.93 -4.69634e+13 7.7092e+07 -1542.58 3.72944e+13 3.94982e+07 14088.7 GPRESSURE: 23750 3.34269e+13 -2.73279e+08 2199.2 -4.69634e+13 7.7092e+07 -1586.2 3.72944e+13 3.94981e+07 14071.9 PRESSAVG: 23750 3.34269e+13 -2.73279e+08 2045.7 -4.69634e+13 7.7092e+07 -1223.94 3.72944e+13 3.94986e+07 14507.5 GPRESSAVG: 23750 3.34269e+13 -2.73279e+08 2046.56 -4.69634e+13 7.7092e+07 -1229.12 3.72944e+13 3.94986e+07 14503.6 ENERGY: 23750 7194.1116 12954.1730 5879.7753 94.5064 -31365.8649 99999999.9999 0.0000 0.0000 8437.2227 99999999.9999 301.2490 99999999.9999 99999999.9999 300.9521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23800 3.34269e+13 -2.73278e+08 1664.14 -4.69634e+13 7.7091e+07 -1205.06 3.72944e+13 3.95001e+07 15068.9 GPRESSURE: 23800 3.34269e+13 -2.73278e+08 1662.31 -4.69634e+13 7.7091e+07 -1209.28 3.72944e+13 3.95001e+07 15080.2 PRESSAVG: 23800 3.34269e+13 -2.73279e+08 1763.69 -4.69634e+13 7.70916e+07 -1244.64 3.72944e+13 3.94993e+07 14250 GPRESSAVG: 23800 3.34269e+13 -2.73279e+08 1764.95 -4.69634e+13 7.70916e+07 -1241.98 3.72944e+13 3.94993e+07 14249.5 ENERGY: 23800 7212.7558 12909.9900 5835.5141 88.9505 -31361.8124 99999999.9999 0.0000 0.0000 8345.8508 99999999.9999 297.9866 99999999.9999 99999999.9999 298.2841 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23850 3.34269e+13 -2.73279e+08 1751.23 -4.69634e+13 7.70913e+07 -1608.25 3.72944e+13 3.9501e+07 14090.8 GPRESSURE: 23850 3.34269e+13 -2.73279e+08 1762.31 -4.69634e+13 7.70914e+07 -1577.77 3.72944e+13 3.95009e+07 14100.7 PRESSAVG: 23850 3.34269e+13 -2.73279e+08 1796.24 -4.69634e+13 7.70912e+07 -916.988 3.72944e+13 3.94995e+07 14367.5 GPRESSAVG: 23850 3.34269e+13 -2.73279e+08 1794.62 -4.69634e+13 7.70912e+07 -916.402 3.72944e+13 3.94995e+07 14364.9 ENERGY: 23850 7176.8279 13011.5250 5820.3183 85.2093 -31355.5267 99999999.9999 0.0000 0.0000 8325.5539 99999999.9999 297.2619 99999999.9999 99999999.9999 297.1284 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23900 3.34269e+13 -2.73278e+08 2471.55 -4.69634e+13 7.70914e+07 -1784.5 3.72944e+13 3.9499e+07 14489.1 GPRESSURE: 23900 3.34269e+13 -2.73278e+08 2533.71 -4.69634e+13 7.70914e+07 -1711.07 3.72944e+13 3.9499e+07 14466.6 PRESSAVG: 23900 3.34269e+13 -2.73278e+08 1976.98 -4.69634e+13 7.70911e+07 -1224.8 3.72944e+13 3.94992e+07 14489.8 GPRESSAVG: 23900 3.34269e+13 -2.73278e+08 1980.11 -4.69634e+13 7.70911e+07 -1224.66 3.72944e+13 3.94992e+07 14486.6 ENERGY: 23900 7134.5781 12911.4121 5817.0795 87.8422 -31374.5480 99999999.9999 0.0000 0.0000 8401.9524 99999999.9999 299.9897 99999999.9999 99999999.9999 297.8486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 23950 3.34269e+13 -2.73279e+08 2018.74 -4.69634e+13 7.70924e+07 -2028.22 3.72944e+13 3.94992e+07 13131.5 GPRESSURE: 23950 3.34269e+13 -2.73279e+08 1993.81 -4.69634e+13 7.70923e+07 -1978.11 3.72944e+13 3.94992e+07 13162.6 PRESSAVG: 23950 3.34269e+13 -2.73279e+08 2015.69 -4.69634e+13 7.70919e+07 -1790.65 3.72944e+13 3.94988e+07 14086 GPRESSAVG: 23950 3.34269e+13 -2.73279e+08 2014.5 -4.69634e+13 7.70919e+07 -1789.49 3.72944e+13 3.94988e+07 14082.2 ENERGY: 23950 7190.9227 12950.4926 5824.6548 86.5366 -31375.6053 99999999.9999 0.0000 0.0000 8242.3925 99999999.9999 294.2926 99999999.9999 99999999.9999 296.0108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24000 3.34269e+13 -2.73279e+08 2154.98 -4.69634e+13 7.70909e+07 -1078.35 3.72944e+13 3.94998e+07 14656 GPRESSURE: 24000 3.34269e+13 -2.73279e+08 2160.25 -4.69634e+13 7.7091e+07 -1112.56 3.72944e+13 3.94998e+07 14640.1 PRESSAVG: 24000 3.34269e+13 -2.73278e+08 1725.7 -4.69634e+13 7.70914e+07 -1310.09 3.72944e+13 3.94992e+07 14489 GPRESSAVG: 24000 3.34269e+13 -2.73278e+08 1725.39 -4.69634e+13 7.70914e+07 -1311.13 3.72944e+13 3.94992e+07 14484.3 TIMING: 24000 CPU: 838.911, 0.0330415/step Wall: 838.911, 0.0330415/step, 2.08345 hours remaining, 70098 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 7195.9318 12893.2934 5782.0321 93.8363 -31386.2714 99999999.9999 0.0000 0.0000 8368.6875 99999999.9999 298.8020 99999999.9999 99999999.9999 295.9960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 PRESSURE: 24050 3.34269e+13 -2.73279e+08 1858.62 -4.69634e+13 7.70916e+07 -921.716 3.72944e+13 3.94991e+07 13445.7 GPRESSURE: 24050 3.34269e+13 -2.73279e+08 1829.34 -4.69634e+13 7.70917e+07 -891.029 3.72944e+13 3.9499e+07 13463.8 PRESSAVG: 24050 3.34269e+13 -2.73278e+08 2113.44 -4.69634e+13 7.70914e+07 -1132.23 3.72944e+13 3.94989e+07 14202.2 GPRESSAVG: 24050 3.34269e+13 -2.73278e+08 2117.92 -4.69634e+13 7.70914e+07 -1133.92 3.72944e+13 3.94989e+07 14201.3 ENERGY: 24050 7194.2040 12960.2808 5851.2117 89.9261 -31407.8761 99999999.9999 0.0000 0.0000 8284.6409 99999999.9999 295.8011 99999999.9999 99999999.9999 296.8764 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24100 3.34269e+13 -2.73279e+08 1293.03 -4.69634e+13 7.70916e+07 -1041.8 3.72944e+13 3.94993e+07 15146.9 GPRESSURE: 24100 3.34269e+13 -2.73279e+08 1298.92 -4.69634e+13 7.70916e+07 -971.918 3.72944e+13 3.94993e+07 15159.3 PRESSAVG: 24100 3.34269e+13 -2.73279e+08 1933 -4.69634e+13 7.70916e+07 -1191.56 3.72944e+13 3.94998e+07 14224.3 GPRESSAVG: 24100 3.34269e+13 -2.73279e+08 1928.83 -4.69634e+13 7.70916e+07 -1190.01 3.72944e+13 3.94998e+07 14216.9 ENERGY: 24100 7217.6399 12963.6992 5823.2190 95.5863 -31400.8515 99999999.9999 0.0000 0.0000 8312.1984 99999999.9999 296.7850 99999999.9999 99999999.9999 297.5740 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24150 3.34269e+13 -2.73279e+08 1581.91 -4.69634e+13 7.70918e+07 -1329.49 3.72944e+13 3.94989e+07 14636.4 GPRESSURE: 24150 3.34269e+13 -2.73279e+08 1588.87 -4.69634e+13 7.70918e+07 -1315.46 3.72944e+13 3.94989e+07 14549.9 PRESSAVG: 24150 3.34269e+13 -2.73279e+08 1961.58 -4.69634e+13 7.70916e+07 -1303.77 3.72944e+13 3.94991e+07 14286.8 GPRESSAVG: 24150 3.34269e+13 -2.73279e+08 1959.38 -4.69634e+13 7.70916e+07 -1301.39 3.72944e+13 3.94991e+07 14285.4 ENERGY: 24150 7206.0733 12888.6061 5844.1488 99.6533 -31375.3346 99999999.9999 0.0000 0.0000 8372.4041 99999999.9999 298.9347 99999999.9999 99999999.9999 297.2663 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24200 3.34269e+13 -2.73279e+08 2270.93 -4.69634e+13 7.70917e+07 -1319.09 3.72944e+13 3.95004e+07 14265.6 GPRESSURE: 24200 3.34269e+13 -2.73279e+08 2262.22 -4.69634e+13 7.70917e+07 -1349.31 3.72944e+13 3.95004e+07 14294.4 PRESSAVG: 24200 3.34269e+13 -2.73279e+08 1998.9 -4.69634e+13 7.70916e+07 -1147.54 3.72944e+13 3.94993e+07 14517.9 GPRESSAVG: 24200 3.34269e+13 -2.73279e+08 1996.5 -4.69634e+13 7.70916e+07 -1149.66 3.72944e+13 3.94993e+07 14511.8 ENERGY: 24200 7174.0040 12983.1983 5812.9764 107.3987 -31393.7563 99999999.9999 0.0000 0.0000 8372.3815 99999999.9999 298.9339 99999999.9999 99999999.9999 297.7744 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24250 3.34269e+13 -2.73279e+08 1224.88 -4.69634e+13 7.70917e+07 -682.521 3.72944e+13 3.94997e+07 14292.6 GPRESSURE: 24250 3.34269e+13 -2.73279e+08 1219.73 -4.69634e+13 7.70917e+07 -677.772 3.72944e+13 3.94997e+07 14287.9 PRESSAVG: 24250 3.34269e+13 -2.73279e+08 1650.03 -4.69634e+13 7.70916e+07 -1256.44 3.72944e+13 3.94994e+07 14122.6 GPRESSAVG: 24250 3.34269e+13 -2.73279e+08 1648.05 -4.69634e+13 7.70916e+07 -1253.5 3.72944e+13 3.94994e+07 14118.8 ENERGY: 24250 7222.8115 12985.8711 5839.3865 90.8562 -31385.1439 99999999.9999 0.0000 0.0000 8270.4057 99999999.9999 295.2929 99999999.9999 99999999.9999 297.6392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24300 3.34269e+13 -2.73279e+08 2340.36 -4.69634e+13 7.70922e+07 -1541.66 3.72944e+13 3.94994e+07 13244.3 GPRESSURE: 24300 3.34269e+13 -2.73279e+08 2368.47 -4.69634e+13 7.70922e+07 -1503.47 3.72944e+13 3.94993e+07 13300.7 PRESSAVG: 24300 3.34269e+13 -2.73279e+08 1918.96 -4.69634e+13 7.70915e+07 -1215.48 3.72944e+13 3.9499e+07 14044.8 GPRESSAVG: 24300 3.34269e+13 -2.73279e+08 1920.91 -4.69634e+13 7.70915e+07 -1214.86 3.72944e+13 3.9499e+07 14044.9 ENERGY: 24300 7139.6446 12952.5010 5827.4462 92.0981 -31373.2040 99999999.9999 0.0000 0.0000 8307.9555 99999999.9999 296.6336 99999999.9999 99999999.9999 296.8997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24350 3.34269e+13 -2.73279e+08 953.113 -4.69634e+13 7.70918e+07 -972.145 3.72944e+13 3.95e+07 15948.6 GPRESSURE: 24350 3.34269e+13 -2.73279e+08 914.43 -4.69634e+13 7.70917e+07 -994.527 3.72944e+13 3.95e+07 15941.3 PRESSAVG: 24350 3.34269e+13 -2.73278e+08 1773.44 -4.69634e+13 7.70916e+07 -1382.58 3.72944e+13 3.94997e+07 14430.9 GPRESSAVG: 24350 3.34269e+13 -2.73278e+08 1772.18 -4.69634e+13 7.70916e+07 -1384.75 3.72944e+13 3.94997e+07 14422.4 ENERGY: 24350 7170.1054 12915.0991 5858.1740 92.1135 -31396.5438 99999999.9999 0.0000 0.0000 8287.2505 99999999.9999 295.8943 99999999.9999 99999999.9999 296.6569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 878.071 LOAD: AVG 2.98517 MAX 3.21582 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.965398 LDB: TIME 878.073 LOAD: AVG 2.98517 MAX 3.04397 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.965398 PRESSURE: 24400 3.34269e+13 -2.7328e+08 2025.1 -4.69634e+13 7.70929e+07 -1377.14 3.72944e+13 3.94987e+07 14665.8 GPRESSURE: 24400 3.34269e+13 -2.7328e+08 2064.89 -4.69634e+13 7.70928e+07 -1392.63 3.72944e+13 3.94986e+07 14739.5 PRESSAVG: 24400 3.34269e+13 -2.73279e+08 1662.12 -4.69634e+13 7.70921e+07 -1373.25 3.72944e+13 3.9499e+07 14514.1 GPRESSAVG: 24400 3.34269e+13 -2.73279e+08 1666.33 -4.69634e+13 7.70921e+07 -1373.23 3.72944e+13 3.9499e+07 14518.4 ENERGY: 24400 7167.7712 12957.4848 5810.2040 94.4798 -31385.8132 99999999.9999 0.0000 0.0000 8296.6156 99999999.9999 296.2287 99999999.9999 99999999.9999 295.6823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24450 3.34269e+13 -2.73278e+08 1957.68 -4.69634e+13 7.70914e+07 -787.99 3.72944e+13 3.94986e+07 13977.2 GPRESSURE: 24450 3.34269e+13 -2.73278e+08 1961.41 -4.69634e+13 7.70915e+07 -761.413 3.72944e+13 3.94986e+07 13974.6 PRESSAVG: 24450 3.34269e+13 -2.73278e+08 2085.62 -4.69634e+13 7.70917e+07 -1114.08 3.72944e+13 3.94994e+07 14223.5 GPRESSAVG: 24450 3.34269e+13 -2.73278e+08 2088.34 -4.69634e+13 7.70917e+07 -1112.81 3.72944e+13 3.94994e+07 14220.6 ENERGY: 24450 7159.0959 12925.9326 5840.9825 94.8022 -31405.6869 99999999.9999 0.0000 0.0000 8385.4424 99999999.9999 299.4002 99999999.9999 99999999.9999 296.3421 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24500 3.34269e+13 -2.73278e+08 1976.59 -4.69634e+13 7.70913e+07 -1476.63 3.72944e+13 3.94987e+07 15174.5 GPRESSURE: 24500 3.34269e+13 -2.73278e+08 1940.45 -4.69634e+13 7.70913e+07 -1447.7 3.72944e+13 3.94987e+07 15173 PRESSAVG: 24500 3.34269e+13 -2.73278e+08 2023.66 -4.69634e+13 7.70912e+07 -1327.9 3.72944e+13 3.94999e+07 14298.9 GPRESSAVG: 24500 3.34269e+13 -2.73278e+08 2018.67 -4.69634e+13 7.70912e+07 -1327.97 3.72944e+13 3.94999e+07 14295 TIMING: 24500 CPU: 855.454, 0.0330851/step Wall: 855.454, 0.0330851/step, 2.08161 hours remaining, 70071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24500 7151.5741 12979.5212 5860.0943 94.8197 -31413.7999 99999999.9999 0.0000 0.0000 8340.1425 99999999.9999 297.7828 99999999.9999 99999999.9999 297.6459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24550 3.34269e+13 -2.73279e+08 1946.08 -4.69634e+13 7.7092e+07 -244.435 3.72944e+13 3.94994e+07 13677.5 GPRESSURE: 24550 3.34269e+13 -2.73279e+08 1979.01 -4.69634e+13 7.70921e+07 -306.421 3.72944e+13 3.94994e+07 13670.6 PRESSAVG: 24550 3.34269e+13 -2.73279e+08 2095.35 -4.69634e+13 7.70914e+07 -983.146 3.72944e+13 3.9499e+07 14160.8 GPRESSAVG: 24550 3.34269e+13 -2.73279e+08 2096.75 -4.69634e+13 7.70914e+07 -982.809 3.72944e+13 3.9499e+07 14155.4 ENERGY: 24550 7191.1816 12972.6815 5891.6127 88.9562 -31392.4792 99999999.9999 0.0000 0.0000 8316.6608 99999999.9999 296.9444 99999999.9999 99999999.9999 298.7398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24600 3.34269e+13 -2.73279e+08 2511.4 -4.69634e+13 7.70907e+07 -1056.73 3.72944e+13 3.94989e+07 14073.4 GPRESSURE: 24600 3.34269e+13 -2.73279e+08 2507.94 -4.69634e+13 7.70907e+07 -1004.83 3.72944e+13 3.94989e+07 14105.5 PRESSAVG: 24600 3.34269e+13 -2.73278e+08 2221.09 -4.69634e+13 7.70918e+07 -1418.71 3.72944e+13 3.94989e+07 14377.2 GPRESSAVG: 24600 3.34269e+13 -2.73278e+08 2223.99 -4.69634e+13 7.70918e+07 -1417.52 3.72944e+13 3.94989e+07 14375.3 ENERGY: 24600 7177.1050 12846.5733 5849.6915 94.0787 -31419.3441 99999999.9999 0.0000 0.0000 8386.0054 99999999.9999 299.4203 99999999.9999 99999999.9999 297.5594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24650 3.34269e+13 -2.7328e+08 1657.27 -4.69634e+13 7.70914e+07 -1290 3.72944e+13 3.94986e+07 14721.6 GPRESSURE: 24650 3.34269e+13 -2.7328e+08 1634.95 -4.69634e+13 7.70914e+07 -1284.74 3.72944e+13 3.94986e+07 14708.7 PRESSAVG: 24650 3.34269e+13 -2.73279e+08 1734.19 -4.69634e+13 7.70915e+07 -1166.93 3.72944e+13 3.94994e+07 14131.6 GPRESSAVG: 24650 3.34269e+13 -2.73279e+08 1733.05 -4.69634e+13 7.70915e+07 -1165.26 3.72944e+13 3.94994e+07 14126.7 ENERGY: 24650 7181.2823 12981.8629 5830.4145 95.9286 -31428.1007 99999999.9999 0.0000 0.0000 8340.0763 99999999.9999 297.7804 99999999.9999 99999999.9999 297.5356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24700 3.34269e+13 -2.73278e+08 2261.1 -4.69634e+13 7.70924e+07 -927.775 3.72944e+13 3.94991e+07 14084.4 GPRESSURE: 24700 3.34269e+13 -2.73278e+08 2330.72 -4.69634e+13 7.70923e+07 -953.097 3.72944e+13 3.9499e+07 14043.4 PRESSAVG: 24700 3.34269e+13 -2.73279e+08 1703.03 -4.69634e+13 7.70916e+07 -1210.68 3.72944e+13 3.9499e+07 14443.1 GPRESSAVG: 24700 3.34269e+13 -2.73279e+08 1704.23 -4.69634e+13 7.70916e+07 -1211.15 3.72944e+13 3.9499e+07 14441.1 ENERGY: 24700 7212.6128 12944.1351 5841.7438 102.9680 -31403.3181 99999999.9999 0.0000 0.0000 8408.1233 99999999.9999 300.2100 99999999.9999 99999999.9999 298.5824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24750 3.34269e+13 -2.73278e+08 2558.85 -4.69634e+13 7.70914e+07 -1318.35 3.72944e+13 3.95008e+07 14153.7 GPRESSURE: 24750 3.34269e+13 -2.73277e+08 2523.98 -4.69634e+13 7.70915e+07 -1250.2 3.72944e+13 3.95008e+07 14201.7 PRESSAVG: 24750 3.34269e+13 -2.73279e+08 1880.17 -4.69634e+13 7.70917e+07 -1306.42 3.72944e+13 3.94992e+07 14139.7 GPRESSAVG: 24750 3.34269e+13 -2.73279e+08 1880.6 -4.69634e+13 7.70917e+07 -1308.78 3.72944e+13 3.94993e+07 14137.5 ENERGY: 24750 7250.0347 12966.8077 5834.8693 86.9636 -31387.8566 99999999.9999 0.0000 0.0000 8486.2855 99999999.9999 303.0008 99999999.9999 99999999.9999 300.1915 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24800 3.34269e+13 -2.73278e+08 2274.57 -4.69634e+13 7.70917e+07 -1595.93 3.72944e+13 3.94987e+07 13531.6 GPRESSURE: 24800 3.34269e+13 -2.73278e+08 2274.95 -4.69634e+13 7.70916e+07 -1613.12 3.72944e+13 3.94988e+07 13521.4 PRESSAVG: 24800 3.34269e+13 -2.73279e+08 2008.5 -4.69634e+13 7.70918e+07 -1087.82 3.72944e+13 3.94994e+07 14011.6 GPRESSAVG: 24800 3.34269e+13 -2.73279e+08 2003.82 -4.69634e+13 7.70918e+07 -1088.73 3.72944e+13 3.94994e+07 14009 ENERGY: 24800 7202.2808 13060.1469 5793.3648 88.5235 -31393.8763 99999999.9999 0.0000 0.0000 8430.8349 99999999.9999 301.0209 99999999.9999 99999999.9999 301.7085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24850 3.34269e+13 -2.73279e+08 1677.7 -4.69634e+13 7.70918e+07 -1327.88 3.72944e+13 3.95001e+07 14983.8 GPRESSURE: 24850 3.34269e+13 -2.73279e+08 1699.23 -4.69634e+13 7.70917e+07 -1294.67 3.72944e+13 3.95001e+07 14961.8 PRESSAVG: 24850 3.34269e+13 -2.73278e+08 1714.08 -4.69634e+13 7.70916e+07 -1259.22 3.72944e+13 3.9499e+07 14265.5 GPRESSAVG: 24850 3.34269e+13 -2.73278e+08 1716.36 -4.69634e+13 7.70916e+07 -1256.83 3.72944e+13 3.94991e+07 14261.4 ENERGY: 24850 7172.6087 13039.2714 5826.6730 93.9481 -31366.7683 99999999.9999 0.0000 0.0000 8446.7745 99999999.9999 301.5901 99999999.9999 99999999.9999 300.1122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24900 3.34269e+13 -2.73279e+08 2152.61 -4.69634e+13 7.70914e+07 -1158.98 3.72944e+13 3.94994e+07 14054 GPRESSURE: 24900 3.34269e+13 -2.73279e+08 2174.3 -4.69634e+13 7.70914e+07 -1102.48 3.72944e+13 3.94994e+07 14032.3 PRESSAVG: 24900 3.34269e+13 -2.73279e+08 2219.94 -4.69634e+13 7.70915e+07 -1439.73 3.72944e+13 3.94991e+07 14458.1 GPRESSAVG: 24900 3.34269e+13 -2.73279e+08 2219.85 -4.69634e+13 7.70915e+07 -1437.22 3.72944e+13 3.94991e+07 14453.6 ENERGY: 24900 7228.9373 12962.8761 5803.5663 93.1210 -31368.8885 99999999.9999 0.0000 0.0000 8478.0258 99999999.9999 302.7059 99999999.9999 99999999.9999 301.0397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 24950 3.34269e+13 -2.73279e+08 2603.13 -4.69634e+13 7.70907e+07 -871.445 3.72944e+13 3.94993e+07 14973.2 GPRESSURE: 24950 3.34269e+13 -2.73279e+08 2666.22 -4.69634e+13 7.70908e+07 -846.276 3.72944e+13 3.94993e+07 14877.2 PRESSAVG: 24950 3.34269e+13 -2.73279e+08 1966 -4.69634e+13 7.70913e+07 -1232.31 3.72944e+13 3.94995e+07 14671.7 GPRESSAVG: 24950 3.34269e+13 -2.73279e+08 1967.74 -4.69634e+13 7.70913e+07 -1233.44 3.72944e+13 3.94995e+07 14666 ENERGY: 24950 7272.3582 13061.8345 5823.8363 93.0544 -31399.1438 99999999.9999 0.0000 0.0000 8432.7524 99999999.9999 301.0894 99999999.9999 99999999.9999 301.2463 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25000 3.34269e+13 -2.73279e+08 1439.03 -4.69634e+13 7.70917e+07 -1316.77 3.72944e+13 3.94995e+07 14392.1 GPRESSURE: 25000 3.34269e+13 -2.73279e+08 1464.14 -4.69634e+13 7.70916e+07 -1310.33 3.72944e+13 3.94995e+07 14394.4 PRESSAVG: 25000 3.34269e+13 -2.73279e+08 1907.87 -4.69634e+13 7.70917e+07 -1030.85 3.72944e+13 3.94997e+07 14318.8 GPRESSAVG: 25000 3.34269e+13 -2.73279e+08 1907.33 -4.69634e+13 7.70917e+07 -1034.22 3.72944e+13 3.94997e+07 14316.7 TIMING: 25000 CPU: 872.11, 0.0333113/step Wall: 872.11, 0.0333113/step, 2.09121 hours remaining, 70283 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 7206.4266 13031.0551 5795.1182 83.9531 -31378.4792 99999999.9999 0.0000 0.0000 8421.4503 99999999.9999 300.6859 99999999.9999 99999999.9999 301.2489 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25050 3.34269e+13 -2.73279e+08 2590.57 -4.69634e+13 7.70918e+07 -1393.51 3.72944e+13 3.94979e+07 14428.9 GPRESSURE: 25050 3.34269e+13 -2.73279e+08 2550.12 -4.69634e+13 7.70918e+07 -1359.21 3.72944e+13 3.9498e+07 14446.4 PRESSAVG: 25050 3.34269e+13 -2.73279e+08 1794.86 -4.69634e+13 7.70916e+07 -1233.25 3.72944e+13 3.94993e+07 13965 GPRESSAVG: 25050 3.34269e+13 -2.73279e+08 1794.98 -4.69634e+13 7.70916e+07 -1227.89 3.72944e+13 3.94993e+07 13960.9 ENERGY: 25050 7211.1527 13043.0859 5846.3467 91.9527 -31392.0179 99999999.9999 0.0000 0.0000 8388.6643 99999999.9999 299.5152 99999999.9999 99999999.9999 300.2119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25100 3.34269e+13 -2.73279e+08 2869.92 -4.69634e+13 7.70913e+07 -1273.56 3.72944e+13 3.95007e+07 13993 GPRESSURE: 25100 3.34269e+13 -2.73279e+08 2929.72 -4.69634e+13 7.70914e+07 -1257.6 3.72944e+13 3.95006e+07 13996.2 PRESSAVG: 25100 3.34269e+13 -2.73279e+08 2221.12 -4.69634e+13 7.70914e+07 -1243.16 3.72944e+13 3.94995e+07 14572 GPRESSAVG: 25100 3.34269e+13 -2.73279e+08 2220.21 -4.69634e+13 7.70914e+07 -1242.59 3.72944e+13 3.94995e+07 14568.2 ENERGY: 25100 7252.4421 12993.5911 5848.7316 90.4789 -31377.2877 99999999.9999 0.0000 0.0000 8382.7181 99999999.9999 299.3029 99999999.9999 99999999.9999 299.6238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25150 3.34269e+13 -2.73279e+08 1535.57 -4.69634e+13 7.70921e+07 -1170.18 3.72944e+13 3.94971e+07 15121.7 GPRESSURE: 25150 3.34269e+13 -2.73279e+08 1551.59 -4.69634e+13 7.7092e+07 -1089.69 3.72944e+13 3.94972e+07 15118.6 PRESSAVG: 25150 3.34269e+13 -2.73279e+08 1852.4 -4.69634e+13 7.70913e+07 -1420.48 3.72944e+13 3.94992e+07 14113.6 GPRESSAVG: 25150 3.34269e+13 -2.73279e+08 1853.27 -4.69634e+13 7.70913e+07 -1419.17 3.72944e+13 3.94992e+07 14109.1 ENERGY: 25150 7209.2379 13051.9813 5836.8679 89.3084 -31379.2220 99999999.9999 0.0000 0.0000 8399.3305 99999999.9999 299.8961 99999999.9999 99999999.9999 300.1385 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25200 3.34269e+13 -2.73279e+08 2005.73 -4.69634e+13 7.70926e+07 -1033.57 3.72944e+13 3.94996e+07 13589.6 GPRESSURE: 25200 3.34269e+13 -2.7328e+08 1995 -4.69634e+13 7.70926e+07 -1033.22 3.72944e+13 3.94996e+07 13512.5 PRESSAVG: 25200 3.34269e+13 -2.73278e+08 1916.26 -4.69634e+13 7.70917e+07 -1048.15 3.72944e+13 3.94994e+07 14392.3 GPRESSAVG: 25200 3.34269e+13 -2.73278e+08 1914.72 -4.69634e+13 7.70917e+07 -1047.75 3.72944e+13 3.94994e+07 14389.8 ENERGY: 25200 7174.7170 12998.7730 5838.2124 92.0118 -31397.9662 99999999.9999 0.0000 0.0000 8533.3875 99999999.9999 304.6826 99999999.9999 99999999.9999 301.7792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25250 3.34269e+13 -2.73278e+08 2535.66 -4.69634e+13 7.70903e+07 -657.599 3.72944e+13 3.95002e+07 13599 GPRESSURE: 25250 3.34269e+13 -2.73278e+08 2595.79 -4.69634e+13 7.70902e+07 -676.299 3.72944e+13 3.95002e+07 13662.1 PRESSAVG: 25250 3.34269e+13 -2.73279e+08 1803.19 -4.69634e+13 7.70913e+07 -1243.26 3.72944e+13 3.94996e+07 14114.6 GPRESSAVG: 25250 3.34269e+13 -2.73279e+08 1801.92 -4.69634e+13 7.70913e+07 -1243.7 3.72944e+13 3.94996e+07 14105.8 ENERGY: 25250 7234.6971 12973.8572 5833.1856 88.4961 -31412.8914 99999999.9999 0.0000 0.0000 8463.2273 99999999.9999 302.1775 99999999.9999 99999999.9999 303.2896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25300 3.34269e+13 -2.73279e+08 1182.68 -4.69634e+13 7.70913e+07 -1481.29 3.72944e+13 3.94999e+07 13566.1 GPRESSURE: 25300 3.34269e+13 -2.73279e+08 1150.66 -4.69634e+13 7.70912e+07 -1474.91 3.72944e+13 3.94999e+07 13643.6 PRESSAVG: 25300 3.34269e+13 -2.73279e+08 1900.59 -4.69634e+13 7.70913e+07 -1170.49 3.72944e+13 3.94995e+07 14565.6 GPRESSAVG: 25300 3.34269e+13 -2.73279e+08 1903.92 -4.69634e+13 7.70913e+07 -1172.53 3.72944e+13 3.94995e+07 14566.4 ENERGY: 25300 7189.5776 13022.3590 5829.2762 89.2399 -31366.2270 99999999.9999 0.0000 0.0000 8490.1475 99999999.9999 303.1387 99999999.9999 99999999.9999 302.3634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25350 3.34269e+13 -2.73278e+08 2020.19 -4.69634e+13 7.70912e+07 -1590.67 3.72944e+13 3.94987e+07 15532 GPRESSURE: 25350 3.34269e+13 -2.73278e+08 2021.95 -4.69634e+13 7.70912e+07 -1578.65 3.72944e+13 3.94986e+07 15528.2 PRESSAVG: 25350 3.34269e+13 -2.73279e+08 2037.02 -4.69634e+13 7.70917e+07 -1426.42 3.72944e+13 3.94991e+07 14110.9 GPRESSAVG: 25350 3.34269e+13 -2.73279e+08 2033.23 -4.69634e+13 7.70917e+07 -1427.01 3.72944e+13 3.94991e+07 14106.7 ENERGY: 25350 7224.6731 13027.7382 5875.0850 98.8936 -31326.6506 99999999.9999 0.0000 0.0000 8398.3832 99999999.9999 299.8623 99999999.9999 99999999.9999 302.2061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25400 3.34269e+13 -2.73278e+08 1729.36 -4.69634e+13 7.70919e+07 -1436.37 3.72944e+13 3.95002e+07 15035.2 GPRESSURE: 25400 3.34269e+13 -2.73278e+08 1704.43 -4.69634e+13 7.7092e+07 -1479.03 3.72944e+13 3.95001e+07 15143.6 PRESSAVG: 25400 3.34269e+13 -2.73278e+08 1763.67 -4.69634e+13 7.70917e+07 -1194.69 3.72944e+13 3.94989e+07 14351.2 GPRESSAVG: 25400 3.34269e+13 -2.73278e+08 1765.2 -4.69634e+13 7.70917e+07 -1194.06 3.72944e+13 3.94989e+07 14347.1 ENERGY: 25400 7243.2371 13004.1936 5798.5434 98.6554 -31377.2222 99999999.9999 0.0000 0.0000 8485.4527 99999999.9999 302.9711 99999999.9999 99999999.9999 301.8805 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25450 3.34269e+13 -2.73278e+08 1530.41 -4.69634e+13 7.70918e+07 -1201.21 3.72944e+13 3.94985e+07 14659.9 GPRESSURE: 25450 3.34269e+13 -2.73278e+08 1587.75 -4.69634e+13 7.70918e+07 -1149.86 3.72944e+13 3.94985e+07 14622 PRESSAVG: 25450 3.34269e+13 -2.73278e+08 2048.19 -4.69634e+13 7.7092e+07 -1141.73 3.72944e+13 3.9499e+07 14206 GPRESSAVG: 25450 3.34269e+13 -2.73278e+08 2047.16 -4.69634e+13 7.7092e+07 -1140.67 3.72944e+13 3.9499e+07 14202 ENERGY: 25450 7205.7821 13014.0679 5844.7175 102.0496 -31377.0510 99999999.9999 0.0000 0.0000 8524.6357 99999999.9999 304.3701 99999999.9999 99999999.9999 301.9853 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25500 3.34269e+13 -2.73279e+08 2094.15 -4.69634e+13 7.70912e+07 -954.494 3.72944e+13 3.94982e+07 13984 GPRESSURE: 25500 3.34269e+13 -2.73279e+08 2085.5 -4.69634e+13 7.70912e+07 -1008.29 3.72944e+13 3.9498e+07 13969.3 PRESSAVG: 25500 3.34269e+13 -2.73279e+08 1787.85 -4.69634e+13 7.70914e+07 -1147.38 3.72944e+13 3.94993e+07 14273.8 GPRESSAVG: 25500 3.34269e+13 -2.73279e+08 1791.41 -4.69634e+13 7.70913e+07 -1149.47 3.72944e+13 3.94993e+07 14269.9 TIMING: 25500 CPU: 888.665, 0.0331102/step Wall: 888.665, 0.0331102/step, 2.07399 hours remaining, 70222 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25500 7209.6204 13089.8377 5839.5501 103.3659 -31352.4289 99999999.9999 0.0000 0.0000 8448.6324 99999999.9999 301.6564 99999999.9999 99999999.9999 302.4592 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25550 3.34269e+13 -2.73278e+08 2091.24 -4.69634e+13 7.70914e+07 -787.32 3.72944e+13 3.94995e+07 14207.1 GPRESSURE: 25550 3.34269e+13 -2.73278e+08 2092.65 -4.69634e+13 7.70914e+07 -836.749 3.72944e+13 3.94995e+07 14236 PRESSAVG: 25550 3.34269e+13 -2.73279e+08 1985.66 -4.69634e+13 7.70914e+07 -1357.94 3.72944e+13 3.94991e+07 14292.4 GPRESSAVG: 25550 3.34269e+13 -2.73279e+08 1984.03 -4.69634e+13 7.70914e+07 -1359.46 3.72944e+13 3.94991e+07 14289.1 ENERGY: 25550 7256.0550 13030.2543 5851.3384 93.8074 -31350.0651 99999999.9999 0.0000 0.0000 8366.3205 99999999.9999 298.7175 99999999.9999 99999999.9999 301.6129 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25600 3.34269e+13 -2.73278e+08 953.161 -4.69634e+13 7.70911e+07 -1897.87 3.72944e+13 3.95007e+07 13372.7 GPRESSURE: 25600 3.34269e+13 -2.73279e+08 993.18 -4.69634e+13 7.70911e+07 -1800.25 3.72944e+13 3.95006e+07 13406.5 PRESSAVG: 25600 3.34269e+13 -2.73278e+08 2050.01 -4.69634e+13 7.70915e+07 -1232.68 3.72944e+13 3.94994e+07 14689.8 GPRESSAVG: 25600 3.34269e+13 -2.73278e+08 2051.43 -4.69634e+13 7.70915e+07 -1231.91 3.72944e+13 3.94994e+07 14687.8 ENERGY: 25600 7198.6185 12983.5965 5850.0154 95.1337 -31364.7559 99999999.9999 0.0000 0.0000 8348.9611 99999999.9999 298.0977 99999999.9999 99999999.9999 300.7043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25650 3.34269e+13 -2.73279e+08 2654.59 -4.69634e+13 7.70918e+07 -1420.15 3.72944e+13 3.94986e+07 13923 GPRESSURE: 25650 3.34269e+13 -2.73279e+08 2579.54 -4.69634e+13 7.70918e+07 -1385.07 3.72944e+13 3.94986e+07 13961.3 PRESSAVG: 25650 3.34269e+13 -2.73278e+08 1693.75 -4.69634e+13 7.70914e+07 -1275.57 3.72944e+13 3.94992e+07 14137.9 GPRESSAVG: 25650 3.34269e+13 -2.73278e+08 1691.7 -4.69634e+13 7.70914e+07 -1274.22 3.72944e+13 3.94992e+07 14131.7 ENERGY: 25650 7187.3792 12963.3348 5874.8792 98.8674 -31403.6671 99999999.9999 0.0000 0.0000 8375.9727 99999999.9999 299.0621 99999999.9999 99999999.9999 299.8027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25700 3.34269e+13 -2.73279e+08 976.576 -4.69634e+13 7.70921e+07 -1362.89 3.72944e+13 3.94983e+07 13823.6 GPRESSURE: 25700 3.34269e+13 -2.73279e+08 1064.01 -4.69634e+13 7.70922e+07 -1303.68 3.72944e+13 3.94982e+07 13815.6 PRESSAVG: 25700 3.34269e+13 -2.73279e+08 1920.6 -4.69634e+13 7.70919e+07 -1291.83 3.72944e+13 3.94993e+07 14348.1 GPRESSAVG: 25700 3.34269e+13 -2.73279e+08 1922.46 -4.69634e+13 7.70919e+07 -1292.12 3.72944e+13 3.94993e+07 14348.1 ENERGY: 25700 7189.1792 12888.5957 5844.6825 96.8537 -31359.9348 99999999.9999 0.0000 0.0000 8396.9055 99999999.9999 299.8095 99999999.9999 99999999.9999 298.6662 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25750 3.34269e+13 -2.73279e+08 1765.14 -4.69634e+13 7.70912e+07 -850.408 3.72944e+13 3.94975e+07 14428.4 GPRESSURE: 25750 3.34269e+13 -2.73279e+08 1740.13 -4.69634e+13 7.70911e+07 -878.261 3.72944e+13 3.94975e+07 14478.9 PRESSAVG: 25750 3.34269e+13 -2.73279e+08 1965.67 -4.69634e+13 7.70915e+07 -1109.18 3.72944e+13 3.94993e+07 14390.1 GPRESSAVG: 25750 3.34269e+13 -2.73279e+08 1969.75 -4.69634e+13 7.70915e+07 -1109.28 3.72944e+13 3.94993e+07 14387.3 ENERGY: 25750 7182.7140 13016.4183 5830.4284 84.4355 -31394.1751 99999999.9999 0.0000 0.0000 8370.3983 99999999.9999 298.8631 99999999.9999 99999999.9999 298.8849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25800 3.34269e+13 -2.73279e+08 2347.86 -4.69634e+13 7.70919e+07 -1282.5 3.72944e+13 3.95006e+07 15269 GPRESSURE: 25800 3.34269e+13 -2.73279e+08 2290.07 -4.69634e+13 7.70919e+07 -1304.73 3.72944e+13 3.95005e+07 15273.6 PRESSAVG: 25800 3.34269e+13 -2.73279e+08 2038.86 -4.69634e+13 7.70913e+07 -1236.71 3.72944e+13 3.94999e+07 14048.5 GPRESSAVG: 25800 3.34269e+13 -2.73279e+08 2039.73 -4.69634e+13 7.70913e+07 -1236.53 3.72944e+13 3.94999e+07 14045.8 ENERGY: 25800 7155.9433 12992.2281 5844.5003 107.5724 -31403.6605 99999999.9999 0.0000 0.0000 8296.8519 99999999.9999 296.2371 99999999.9999 99999999.9999 298.6977 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25850 3.34269e+13 -2.73278e+08 2170.01 -4.69634e+13 7.70908e+07 -992.851 3.72944e+13 3.9499e+07 14484.7 GPRESSURE: 25850 3.34269e+13 -2.73278e+08 2100.82 -4.69634e+13 7.70909e+07 -953.185 3.72944e+13 3.9499e+07 14473.5 PRESSAVG: 25850 3.34269e+13 -2.73278e+08 2042.2 -4.69634e+13 7.70918e+07 -1495.95 3.72944e+13 3.94993e+07 14314.2 GPRESSAVG: 25850 3.34269e+13 -2.73278e+08 2040.26 -4.69634e+13 7.70918e+07 -1495.89 3.72944e+13 3.94993e+07 14309.1 ENERGY: 25850 7216.6988 12896.8936 5849.0172 87.3100 -31368.3136 99999999.9999 0.0000 0.0000 8298.5470 99999999.9999 296.2976 99999999.9999 99999999.9999 297.6110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25900 3.34269e+13 -2.73279e+08 1394.9 -4.69634e+13 7.70908e+07 -1071.84 3.72944e+13 3.94991e+07 14626.7 GPRESSURE: 25900 3.34269e+13 -2.73279e+08 1433 -4.69634e+13 7.70909e+07 -1058.21 3.72944e+13 3.94991e+07 14596.8 PRESSAVG: 25900 3.34269e+13 -2.73279e+08 1758.58 -4.69634e+13 7.70914e+07 -1267.15 3.72944e+13 3.94991e+07 14235.7 GPRESSAVG: 25900 3.34269e+13 -2.73279e+08 1757.07 -4.69634e+13 7.70914e+07 -1268.4 3.72944e+13 3.94991e+07 14230.1 ENERGY: 25900 7160.7374 12911.4527 5821.5016 95.5139 -31398.2263 99999999.9999 0.0000 0.0000 8392.0357 99999999.9999 299.6356 99999999.9999 99999999.9999 296.9742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 25950 3.34269e+13 -2.73279e+08 1676.19 -4.69634e+13 7.70909e+07 -1159.51 3.72944e+13 3.94994e+07 14504 GPRESSURE: 25950 3.34269e+13 -2.73279e+08 1681.58 -4.69634e+13 7.70908e+07 -1160.43 3.72944e+13 3.94994e+07 14534.1 PRESSAVG: 25950 3.34269e+13 -2.73279e+08 1832.18 -4.69634e+13 7.70913e+07 -1415.41 3.72944e+13 3.94995e+07 14250.9 GPRESSAVG: 25950 3.34269e+13 -2.73279e+08 1832.63 -4.69634e+13 7.70913e+07 -1414.78 3.72944e+13 3.94995e+07 14250.4 ENERGY: 25950 7228.6175 12937.8169 5821.3698 88.5834 -31383.3021 99999999.9999 0.0000 0.0000 8277.0937 99999999.9999 295.5316 99999999.9999 99999999.9999 296.9535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26000 3.34269e+13 -2.73278e+08 1898.52 -4.69634e+13 7.70915e+07 -1435.66 3.72944e+13 3.95e+07 14828.1 GPRESSURE: 26000 3.34269e+13 -2.73278e+08 1844.81 -4.69634e+13 7.70914e+07 -1376.4 3.72944e+13 3.95001e+07 14807.7 PRESSAVG: 26000 3.34269e+13 -2.73278e+08 1822.52 -4.69634e+13 7.70916e+07 -1186.85 3.72944e+13 3.95e+07 14107.3 GPRESSAVG: 26000 3.34269e+13 -2.73278e+08 1822.81 -4.69634e+13 7.70916e+07 -1186.46 3.72944e+13 3.95e+07 14101.9 TIMING: 26000 CPU: 905.269, 0.0332086/step Wall: 905.269, 0.0332086/step, 2.07554 hours remaining, 70182 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26000 7179.2195 12935.8212 5813.7233 94.8441 -31347.2809 99999999.9999 0.0000 0.0000 8275.0065 99999999.9999 295.4571 99999999.9999 99999999.9999 295.3657 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26050 3.34269e+13 -2.73279e+08 1384.04 -4.69634e+13 7.7092e+07 -1362.52 3.72944e+13 3.95016e+07 13760.8 GPRESSURE: 26050 3.34269e+13 -2.73279e+08 1376.84 -4.69634e+13 7.7092e+07 -1442.95 3.72944e+13 3.95015e+07 13756.7 PRESSAVG: 26050 3.34269e+13 -2.73279e+08 2084.6 -4.69634e+13 7.70918e+07 -1224.48 3.72944e+13 3.9499e+07 14221 GPRESSAVG: 26050 3.34269e+13 -2.73279e+08 2083.66 -4.69634e+13 7.70918e+07 -1226.56 3.72944e+13 3.9499e+07 14220.6 ENERGY: 26050 7151.9073 12872.8248 5862.1400 97.3315 -31392.4295 99999999.9999 0.0000 0.0000 8289.5099 99999999.9999 295.9750 99999999.9999 99999999.9999 296.0030 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26100 3.34269e+13 -2.73279e+08 2371.56 -4.69634e+13 7.70917e+07 -811.983 3.72944e+13 3.94972e+07 14990.9 GPRESSURE: 26100 3.34269e+13 -2.73279e+08 2433.18 -4.69634e+13 7.70918e+07 -790.198 3.72944e+13 3.94972e+07 14883.8 PRESSAVG: 26100 3.34269e+13 -2.73278e+08 1669.78 -4.69634e+13 7.70917e+07 -1320.93 3.72944e+13 3.94995e+07 14442.9 GPRESSAVG: 26100 3.34269e+13 -2.73278e+08 1676.89 -4.69634e+13 7.70917e+07 -1323.11 3.72944e+13 3.94995e+07 14433.1 ENERGY: 26100 7188.7797 12972.0930 5825.4361 96.2719 -31361.3008 99999999.9999 0.0000 0.0000 8282.8831 99999999.9999 295.7384 99999999.9999 99999999.9999 295.0560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26150 3.34269e+13 -2.73279e+08 1915.19 -4.69634e+13 7.7091e+07 -1629 3.72944e+13 3.95004e+07 14562.6 GPRESSURE: 26150 3.34269e+13 -2.73279e+08 1899.1 -4.69634e+13 7.7091e+07 -1621.69 3.72944e+13 3.95005e+07 14619.8 PRESSAVG: 26150 3.34269e+13 -2.73279e+08 2098.78 -4.69634e+13 7.70913e+07 -1279.97 3.72944e+13 3.94994e+07 14218.2 GPRESSAVG: 26150 3.34269e+13 -2.73279e+08 2094.01 -4.69634e+13 7.70913e+07 -1275.37 3.72944e+13 3.94994e+07 14215.9 ENERGY: 26150 7174.4839 12963.9394 5814.9913 83.2209 -31423.0846 99999999.9999 0.0000 0.0000 8424.6139 99999999.9999 300.7988 99999999.9999 99999999.9999 296.9373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26200 3.34269e+13 -2.73279e+08 1577.36 -4.69634e+13 7.70911e+07 -673.06 3.72944e+13 3.94979e+07 14412.1 GPRESSURE: 26200 3.34269e+13 -2.73279e+08 1526.31 -4.69634e+13 7.7091e+07 -708.194 3.72944e+13 3.94979e+07 14455.6 PRESSAVG: 26200 3.34269e+13 -2.73279e+08 1865.06 -4.69634e+13 7.70915e+07 -1088.18 3.72944e+13 3.9499e+07 14372.8 GPRESSAVG: 26200 3.34269e+13 -2.73279e+08 1861.04 -4.69634e+13 7.70915e+07 -1090.51 3.72944e+13 3.9499e+07 14372.4 ENERGY: 26200 7203.4944 13064.7656 5846.7146 94.4648 -31366.5391 99999999.9999 0.0000 0.0000 8333.2939 99999999.9999 297.5383 99999999.9999 99999999.9999 298.1561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26250 3.34269e+13 -2.73279e+08 1887.52 -4.69634e+13 7.70913e+07 -1188.27 3.72944e+13 3.94986e+07 14949.2 GPRESSURE: 26250 3.34269e+13 -2.73279e+08 1954.17 -4.69634e+13 7.70913e+07 -1237.34 3.72944e+13 3.94986e+07 14922.4 PRESSAVG: 26250 3.34269e+13 -2.73279e+08 2130.57 -4.69634e+13 7.70914e+07 -1186.5 3.72944e+13 3.94993e+07 14382.3 GPRESSAVG: 26250 3.34269e+13 -2.73279e+08 2135.85 -4.69634e+13 7.70914e+07 -1184.77 3.72944e+13 3.94993e+07 14376.8 ENERGY: 26250 7177.6308 13004.2859 5854.2883 86.4967 -31381.7671 99999999.9999 0.0000 0.0000 8287.7452 99999999.9999 295.9120 99999999.9999 99999999.9999 298.3623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26300 3.34269e+13 -2.73279e+08 2625.17 -4.69634e+13 7.7092e+07 -1309.27 3.72944e+13 3.94996e+07 13588.4 GPRESSURE: 26300 3.34269e+13 -2.73279e+08 2552.97 -4.69634e+13 7.7092e+07 -1236.81 3.72944e+13 3.94997e+07 13593.9 PRESSAVG: 26300 3.34269e+13 -2.73278e+08 1807.01 -4.69634e+13 7.70913e+07 -1169.54 3.72944e+13 3.94991e+07 14237.2 GPRESSAVG: 26300 3.34269e+13 -2.73278e+08 1802.29 -4.69634e+13 7.70913e+07 -1166.48 3.72944e+13 3.94991e+07 14230.3 ENERGY: 26300 7132.6151 12920.2694 5825.1817 99.2815 -31402.6163 99999999.9999 0.0000 0.0000 8467.6830 99999999.9999 302.3366 99999999.9999 99999999.9999 298.9274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26350 3.34269e+13 -2.7328e+08 1794.86 -4.69634e+13 7.70924e+07 -1368.61 3.72944e+13 3.94998e+07 13863.8 GPRESSURE: 26350 3.34269e+13 -2.7328e+08 1825.89 -4.69634e+13 7.70924e+07 -1330.54 3.72944e+13 3.94998e+07 13882.2 PRESSAVG: 26350 3.34269e+13 -2.73279e+08 2047.22 -4.69634e+13 7.70918e+07 -1300.23 3.72944e+13 3.94995e+07 14168.5 GPRESSAVG: 26350 3.34269e+13 -2.73279e+08 2047.74 -4.69634e+13 7.70918e+07 -1299.25 3.72944e+13 3.94995e+07 14167.8 ENERGY: 26350 7170.5756 13030.9661 5876.4227 87.9015 -31422.5311 99999999.9999 0.0000 0.0000 8330.0385 99999999.9999 297.4220 99999999.9999 99999999.9999 298.2271 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26400 3.34269e+13 -2.7328e+08 1747.24 -4.69634e+13 7.70916e+07 -1377.54 3.72944e+13 3.94996e+07 13620 GPRESSURE: 26400 3.34269e+13 -2.73279e+08 1702.66 -4.69634e+13 7.70915e+07 -1437.38 3.72944e+13 3.94996e+07 13642.5 PRESSAVG: 26400 3.34269e+13 -2.73278e+08 1779.29 -4.69634e+13 7.70915e+07 -1166.86 3.72944e+13 3.94989e+07 14503.5 GPRESSAVG: 26400 3.34269e+13 -2.73278e+08 1784.23 -4.69634e+13 7.70915e+07 -1166.69 3.72944e+13 3.94989e+07 14499.5 ENERGY: 26400 7160.4366 12979.9428 5834.2309 88.2110 -31373.6679 99999999.9999 0.0000 0.0000 8450.2290 99999999.9999 301.7134 99999999.9999 99999999.9999 299.4361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26450 3.34269e+13 -2.73279e+08 2101.81 -4.69634e+13 7.7091e+07 -773.511 3.72944e+13 3.9499e+07 13769.4 GPRESSURE: 26450 3.34269e+13 -2.73279e+08 2096.47 -4.69634e+13 7.7091e+07 -802.882 3.72944e+13 3.94992e+07 13702.1 PRESSAVG: 26450 3.34269e+13 -2.73279e+08 1818.05 -4.69634e+13 7.70916e+07 -1071.98 3.72944e+13 3.94989e+07 14245.1 GPRESSAVG: 26450 3.34269e+13 -2.73279e+08 1814.96 -4.69634e+13 7.70915e+07 -1081.54 3.72944e+13 3.94989e+07 14241.9 ENERGY: 26450 7200.2890 12998.2767 5891.6043 88.4377 -31408.8688 99999999.9999 0.0000 0.0000 8380.8094 99999999.9999 299.2348 99999999.9999 99999999.9999 299.3769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26500 3.34269e+13 -2.73279e+08 1327.67 -4.69634e+13 7.70909e+07 -1574.63 3.72944e+13 3.95e+07 13758.9 GPRESSURE: 26500 3.34269e+13 -2.73279e+08 1337.15 -4.69634e+13 7.70908e+07 -1483.01 3.72944e+13 3.95e+07 13775.9 PRESSAVG: 26500 3.34269e+13 -2.73279e+08 1865.62 -4.69634e+13 7.70915e+07 -1476.21 3.72944e+13 3.94992e+07 14114.4 GPRESSAVG: 26500 3.34269e+13 -2.73279e+08 1863.38 -4.69634e+13 7.70915e+07 -1466.94 3.72944e+13 3.94991e+07 14110.1 TIMING: 26500 CPU: 921.885, 0.0332313/step Wall: 921.885, 0.0332313/step, 2.07234 hours remaining, 70166 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26500 7196.0085 13115.9032 5858.8760 90.5363 -31379.3187 99999999.9999 0.0000 0.0000 8325.2901 99999999.9999 297.2525 99999999.9999 99999999.9999 299.2063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26550 3.34269e+13 -2.7328e+08 2637.22 -4.69634e+13 7.70915e+07 27.3282 3.72944e+13 3.94993e+07 14122.4 GPRESSURE: 26550 3.34269e+13 -2.7328e+08 2642.85 -4.69634e+13 7.70916e+07 58.3685 3.72944e+13 3.94994e+07 14106.4 PRESSAVG: 26550 3.34269e+13 -2.73279e+08 1990.67 -4.69634e+13 7.70918e+07 -1301.41 3.72944e+13 3.94996e+07 14293.9 GPRESSAVG: 26550 3.34269e+13 -2.73279e+08 1995.13 -4.69634e+13 7.70918e+07 -1303.08 3.72944e+13 3.94996e+07 14289.1 ENERGY: 26550 7147.8738 13028.5509 5843.7241 110.1320 -31357.9239 99999999.9999 0.0000 0.0000 8428.5387 99999999.9999 300.9390 99999999.9999 99999999.9999 298.9836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26600 3.34269e+13 -2.73278e+08 1477.6 -4.69634e+13 7.70908e+07 -1061.22 3.72944e+13 3.94991e+07 15736.3 GPRESSURE: 26600 3.34269e+13 -2.73277e+08 1513.4 -4.69634e+13 7.70908e+07 -1108.56 3.72944e+13 3.9499e+07 15781.6 PRESSAVG: 26600 3.34269e+13 -2.73279e+08 1606.11 -4.69634e+13 7.70915e+07 -1007.84 3.72944e+13 3.94994e+07 14134.9 GPRESSAVG: 26600 3.34269e+13 -2.73279e+08 1602.48 -4.69634e+13 7.70915e+07 -1008.29 3.72944e+13 3.94994e+07 14132.6 ENERGY: 26600 7170.0924 12970.6061 5848.4855 99.2619 -31390.6481 99999999.9999 0.0000 0.0000 8366.0477 99999999.9999 298.7077 99999999.9999 99999999.9999 298.7716 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26650 3.34269e+13 -2.73278e+08 1792.62 -4.69634e+13 7.70911e+07 -1491.64 3.72944e+13 3.94989e+07 14840.5 GPRESSURE: 26650 3.34269e+13 -2.73278e+08 1801.61 -4.69634e+13 7.70911e+07 -1474.88 3.72944e+13 3.94989e+07 14843.4 PRESSAVG: 26650 3.34269e+13 -2.73278e+08 2132.26 -4.69634e+13 7.70915e+07 -1166.35 3.72944e+13 3.94997e+07 14194.4 GPRESSAVG: 26650 3.34269e+13 -2.73278e+08 2135.57 -4.69634e+13 7.70915e+07 -1170.25 3.72944e+13 3.94997e+07 14191.8 ENERGY: 26650 7193.2704 13011.4043 5830.5836 101.9330 -31361.8256 99999999.9999 0.0000 0.0000 8373.5838 99999999.9999 298.9768 99999999.9999 99999999.9999 297.6858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26700 3.34269e+13 -2.73278e+08 1990.11 -4.69634e+13 7.70909e+07 -1634.03 3.72944e+13 3.94992e+07 13123.8 GPRESSURE: 26700 3.34269e+13 -2.73278e+08 1960.49 -4.69634e+13 7.70909e+07 -1631.29 3.72944e+13 3.94992e+07 13148.8 PRESSAVG: 26700 3.34269e+13 -2.73279e+08 1897.5 -4.69634e+13 7.70916e+07 -1578.16 3.72944e+13 3.94992e+07 14427 GPRESSAVG: 26700 3.34269e+13 -2.73279e+08 1893.57 -4.69634e+13 7.70916e+07 -1572.62 3.72944e+13 3.94992e+07 14427 ENERGY: 26700 7192.6270 12929.9664 5832.2294 98.3135 -31394.3596 99999999.9999 0.0000 0.0000 8429.8571 99999999.9999 300.9860 99999999.9999 99999999.9999 298.1048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26750 3.34269e+13 -2.73279e+08 1720.92 -4.69634e+13 7.70911e+07 -881.28 3.72944e+13 3.94998e+07 13009 GPRESSURE: 26750 3.34269e+13 -2.73279e+08 1724.74 -4.69634e+13 7.70911e+07 -884.675 3.72944e+13 3.94998e+07 12965.2 PRESSAVG: 26750 3.34269e+13 -2.73279e+08 2040.46 -4.69634e+13 7.70915e+07 -1289.35 3.72944e+13 3.94992e+07 14416.3 GPRESSAVG: 26750 3.34269e+13 -2.73279e+08 2042.66 -4.69634e+13 7.70915e+07 -1292.18 3.72944e+13 3.94991e+07 14409.1 ENERGY: 26750 7240.3181 13001.1556 5856.3711 91.0999 -31387.1199 99999999.9999 0.0000 0.0000 8400.9294 99999999.9999 299.9532 99999999.9999 99999999.9999 299.6836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26800 3.34269e+13 -2.73279e+08 2529.66 -4.69634e+13 7.70911e+07 -1454.19 3.72944e+13 3.94994e+07 14505.8 GPRESSURE: 26800 3.34269e+13 -2.73279e+08 2528.69 -4.69634e+13 7.70911e+07 -1447.57 3.72944e+13 3.94993e+07 14496.9 PRESSAVG: 26800 3.34269e+13 -2.73279e+08 1977.45 -4.69634e+13 7.70915e+07 -1273.07 3.72944e+13 3.94997e+07 14326.7 GPRESSAVG: 26800 3.34269e+13 -2.73279e+08 1974.98 -4.69634e+13 7.70915e+07 -1273.33 3.72944e+13 3.94997e+07 14323.3 ENERGY: 26800 7192.0679 13000.1485 5812.7582 95.8447 -31405.0035 99999999.9999 0.0000 0.0000 8463.9075 99999999.9999 302.2018 99999999.9999 99999999.9999 299.1184 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26850 3.34269e+13 -2.73278e+08 2013.38 -4.69634e+13 7.70918e+07 -1636.78 3.72944e+13 3.94997e+07 14032.8 GPRESSURE: 26850 3.34269e+13 -2.73278e+08 1980.09 -4.69634e+13 7.70918e+07 -1695.42 3.72944e+13 3.94997e+07 14038 PRESSAVG: 26850 3.34269e+13 -2.73278e+08 2014.85 -4.69634e+13 7.70914e+07 -1347.09 3.72944e+13 3.94992e+07 14118.9 GPRESSAVG: 26850 3.34269e+13 -2.73278e+08 2015.29 -4.69634e+13 7.70914e+07 -1344.3 3.72944e+13 3.94992e+07 14117.7 ENERGY: 26850 7157.3870 13122.3478 5790.3913 97.9462 -31420.3337 99999999.9999 0.0000 0.0000 8358.2743 99999999.9999 298.4302 99999999.9999 99999999.9999 300.2295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26900 3.34269e+13 -2.73279e+08 2202.96 -4.69634e+13 7.70919e+07 -784.332 3.72944e+13 3.95004e+07 14921.2 GPRESSURE: 26900 3.34269e+13 -2.73279e+08 2213.78 -4.69634e+13 7.7092e+07 -804.507 3.72944e+13 3.95003e+07 14862.1 PRESSAVG: 26900 3.34269e+13 -2.73279e+08 2091.19 -4.69634e+13 7.70914e+07 -1113.99 3.72944e+13 3.94995e+07 14204.1 GPRESSAVG: 26900 3.34269e+13 -2.73279e+08 2091.07 -4.69634e+13 7.70914e+07 -1114.98 3.72944e+13 3.94995e+07 14200.1 ENERGY: 26900 7183.6399 12970.5773 5869.7227 82.1661 -31403.6408 99999999.9999 0.0000 0.0000 8408.6364 99999999.9999 300.2283 99999999.9999 99999999.9999 300.1359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 26950 3.34269e+13 -2.73279e+08 1785.16 -4.69634e+13 7.70917e+07 -1472.42 3.72944e+13 3.94991e+07 14584.7 GPRESSURE: 26950 3.34269e+13 -2.73279e+08 1794.84 -4.69634e+13 7.70917e+07 -1546.7 3.72944e+13 3.94991e+07 14600.2 PRESSAVG: 26950 3.34269e+13 -2.73279e+08 1504.47 -4.69634e+13 7.70917e+07 -1152.06 3.72944e+13 3.94992e+07 14437.8 GPRESSAVG: 26950 3.34269e+13 -2.73279e+08 1506.1 -4.69634e+13 7.70916e+07 -1154.76 3.72944e+13 3.94993e+07 14433.3 ENERGY: 26950 7213.6244 13012.4689 5835.8843 94.4132 -31364.1344 99999999.9999 0.0000 0.0000 8352.5586 99999999.9999 298.2261 99999999.9999 99999999.9999 298.3575 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27000 3.34269e+13 -2.73279e+08 2362.41 -4.69634e+13 7.70907e+07 -1055.15 3.72944e+13 3.94969e+07 14849.1 GPRESSURE: 27000 3.34269e+13 -2.73279e+08 2393.17 -4.69634e+13 7.70907e+07 -1052.92 3.72944e+13 3.9497e+07 14854.5 PRESSAVG: 27000 3.34269e+13 -2.73279e+08 2194.07 -4.69634e+13 7.70914e+07 -1331.16 3.72944e+13 3.94993e+07 14123.7 GPRESSAVG: 27000 3.34269e+13 -2.73279e+08 2191.1 -4.69634e+13 7.70914e+07 -1328.27 3.72944e+13 3.94993e+07 14122.3 TIMING: 27000 CPU: 938.428, 0.0330872/step Wall: 938.428, 0.0330872/step, 2.05876 hours remaining, 70234 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27000 7231.2107 13089.2735 5843.1278 89.9291 -31441.1966 99999999.9999 0.0000 0.0000 8291.0722 99999999.9999 296.0307 99999999.9999 99999999.9999 297.7976 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 PRESSURE: 27050 3.34269e+13 -2.73279e+08 1250.33 -4.69634e+13 7.70912e+07 -1240.89 3.72944e+13 3.94975e+07 13711.7 GPRESSURE: 27050 3.34269e+13 -2.73279e+08 1355.89 -4.69634e+13 7.70912e+07 -1200.36 3.72944e+13 3.94975e+07 13676.6 PRESSAVG: 27050 3.34269e+13 -2.73279e+08 1662.01 -4.69634e+13 7.70914e+07 -1418.41 3.72944e+13 3.94993e+07 14370 GPRESSAVG: 27050 3.34269e+13 -2.73279e+08 1666.08 -4.69634e+13 7.70914e+07 -1420.44 3.72944e+13 3.94993e+07 14364.9 ENERGY: 27050 7217.2254 12994.8256 5786.4754 92.8911 -31368.8084 99999999.9999 0.0000 0.0000 8339.3745 99999999.9999 297.7554 99999999.9999 99999999.9999 298.2509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27100 3.34269e+13 -2.73278e+08 1881.16 -4.69634e+13 7.70918e+07 -768.536 3.72944e+13 3.94998e+07 14257.3 GPRESSURE: 27100 3.34269e+13 -2.73278e+08 1846.51 -4.69634e+13 7.70919e+07 -760.893 3.72944e+13 3.94998e+07 14243 PRESSAVG: 27100 3.34269e+13 -2.73278e+08 1930.06 -4.69634e+13 7.70917e+07 -1208.6 3.72944e+13 3.94991e+07 14443.7 GPRESSAVG: 27100 3.34269e+13 -2.73278e+08 1922.88 -4.69634e+13 7.70917e+07 -1206.9 3.72944e+13 3.94991e+07 14442.3 ENERGY: 27100 7149.5358 13025.1022 5834.2882 106.7274 -31377.6572 99999999.9999 0.0000 0.0000 8391.6003 99999999.9999 299.6201 99999999.9999 99999999.9999 298.5860 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27150 3.34269e+13 -2.7328e+08 1216.25 -4.69634e+13 7.70918e+07 -1501.26 3.72944e+13 3.94987e+07 13731.6 GPRESSURE: 27150 3.34269e+13 -2.7328e+08 1265.17 -4.69634e+13 7.70918e+07 -1448.32 3.72944e+13 3.94987e+07 13743.1 PRESSAVG: 27150 3.34269e+13 -2.73279e+08 2060.97 -4.69634e+13 7.70914e+07 -1143.57 3.72944e+13 3.94986e+07 14029.3 GPRESSAVG: 27150 3.34269e+13 -2.73279e+08 2064.77 -4.69634e+13 7.70914e+07 -1139.51 3.72944e+13 3.94986e+07 14025.2 ENERGY: 27150 7222.9331 13012.4387 5766.8494 102.6952 -31391.4814 99999999.9999 0.0000 0.0000 8402.1151 99999999.9999 299.9955 99999999.9999 99999999.9999 299.6324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27200 3.34269e+13 -2.73278e+08 1750.21 -4.69634e+13 7.70914e+07 -1248.02 3.72944e+13 3.95006e+07 15233.8 GPRESSURE: 27200 3.34269e+13 -2.73278e+08 1826.18 -4.69634e+13 7.70914e+07 -1334.85 3.72944e+13 3.95005e+07 15198.4 PRESSAVG: 27200 3.34269e+13 -2.73279e+08 1664.25 -4.69634e+13 7.70916e+07 -1433.96 3.72944e+13 3.94993e+07 14571.1 GPRESSAVG: 27200 3.34269e+13 -2.73279e+08 1667.98 -4.69634e+13 7.70916e+07 -1436.56 3.72944e+13 3.94993e+07 14569.2 ENERGY: 27200 7236.9470 13004.5266 5825.9191 97.6613 -31404.5096 99999999.9999 0.0000 0.0000 8415.7843 99999999.9999 300.4836 99999999.9999 99999999.9999 299.9737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27250 3.34269e+13 -2.73277e+08 2116.03 -4.69634e+13 7.70905e+07 -1484.17 3.72944e+13 3.95003e+07 14801.5 GPRESSURE: 27250 3.34269e+13 -2.73277e+08 2101.44 -4.69634e+13 7.70906e+07 -1508.26 3.72944e+13 3.95003e+07 14798.2 PRESSAVG: 27250 3.34269e+13 -2.73279e+08 1898.91 -4.69634e+13 7.70914e+07 -1148.12 3.72944e+13 3.94994e+07 14135 GPRESSAVG: 27250 3.34269e+13 -2.73279e+08 1896.75 -4.69634e+13 7.70914e+07 -1150.81 3.72944e+13 3.94994e+07 14131.6 ENERGY: 27250 7193.5328 13085.8230 5848.1405 88.6400 -31399.3411 99999999.9999 0.0000 0.0000 8384.1413 99999999.9999 299.3538 99999999.9999 99999999.9999 299.6216 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27300 3.34269e+13 -2.73279e+08 1645.39 -4.69634e+13 7.70909e+07 -1710.86 3.72944e+13 3.94988e+07 14101.9 GPRESSURE: 27300 3.34269e+13 -2.73279e+08 1697.09 -4.69634e+13 7.70908e+07 -1692.97 3.72944e+13 3.9499e+07 14131.6 PRESSAVG: 27300 3.34269e+13 -2.73279e+08 1693.54 -4.69634e+13 7.70914e+07 -1311.05 3.72944e+13 3.94994e+07 14349.6 GPRESSAVG: 27300 3.34269e+13 -2.73279e+08 1693.39 -4.69634e+13 7.70914e+07 -1305.94 3.72944e+13 3.94994e+07 14346.8 ENERGY: 27300 7206.9606 13006.2295 5859.2097 92.5320 -31367.5273 99999999.9999 0.0000 0.0000 8317.4194 99999999.9999 296.9715 99999999.9999 99999999.9999 299.6102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27350 3.34269e+13 -2.73279e+08 2357.2 -4.69634e+13 7.70914e+07 -960.336 3.72944e+13 3.94981e+07 13858.5 GPRESSURE: 27350 3.34269e+13 -2.73279e+08 2412.7 -4.69634e+13 7.70914e+07 -1036.07 3.72944e+13 3.94981e+07 13918.9 PRESSAVG: 27350 3.34269e+13 -2.73279e+08 1920.05 -4.69634e+13 7.70912e+07 -1258.98 3.72944e+13 3.94992e+07 13957.6 GPRESSAVG: 27350 3.34269e+13 -2.73279e+08 1922.82 -4.69634e+13 7.70912e+07 -1258.6 3.72944e+13 3.94992e+07 13955.1 ENERGY: 27350 7156.2695 13050.0312 5812.6479 92.8842 -31397.8218 99999999.9999 0.0000 0.0000 8367.2187 99999999.9999 298.7495 99999999.9999 99999999.9999 298.4620 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27400 3.34269e+13 -2.73279e+08 2113.71 -4.69634e+13 7.70912e+07 -1561.14 3.72944e+13 3.94997e+07 14555.6 GPRESSURE: 27400 3.34269e+13 -2.73279e+08 2181.25 -4.69634e+13 7.70911e+07 -1564.92 3.72944e+13 3.94997e+07 14585.3 PRESSAVG: 27400 3.34269e+13 -2.73279e+08 2025.43 -4.69634e+13 7.70914e+07 -1411.96 3.72944e+13 3.94993e+07 14367.6 GPRESSAVG: 27400 3.34269e+13 -2.73279e+08 2022.32 -4.69634e+13 7.70914e+07 -1415.63 3.72944e+13 3.94993e+07 14364.1 ENERGY: 27400 7179.9660 12961.5277 5828.3421 107.5521 -31380.8101 99999999.9999 0.0000 0.0000 8372.8107 99999999.9999 298.9492 99999999.9999 99999999.9999 300.4193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27450 3.34269e+13 -2.73279e+08 2085.68 -4.69634e+13 7.7092e+07 -1660.28 3.72944e+13 3.94991e+07 15289.2 GPRESSURE: 27450 3.34269e+13 -2.73279e+08 2056.78 -4.69634e+13 7.7092e+07 -1623.61 3.72944e+13 3.94992e+07 15280.4 PRESSAVG: 27450 3.34269e+13 -2.73279e+08 1899.62 -4.69634e+13 7.70919e+07 -1195.51 3.72944e+13 3.94991e+07 14573.6 GPRESSAVG: 27450 3.34269e+13 -2.73279e+08 1898.4 -4.69634e+13 7.70919e+07 -1193.13 3.72944e+13 3.94991e+07 14572.3 ENERGY: 27450 7195.2883 13030.2111 5819.3049 92.0192 -31414.7057 99999999.9999 0.0000 0.0000 8359.1382 99999999.9999 298.4610 99999999.9999 99999999.9999 298.2814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27500 3.34269e+13 -2.73279e+08 1907.5 -4.69634e+13 7.70922e+07 -1572.08 3.72944e+13 3.9499e+07 15298.8 GPRESSURE: 27500 3.34269e+13 -2.73279e+08 1907.23 -4.69634e+13 7.70923e+07 -1548.81 3.72944e+13 3.9499e+07 15265.9 PRESSAVG: 27500 3.34269e+13 -2.73279e+08 1940.35 -4.69634e+13 7.70918e+07 -1321.3 3.72944e+13 3.94995e+07 14516.6 GPRESSAVG: 27500 3.34269e+13 -2.73279e+08 1938.96 -4.69634e+13 7.70918e+07 -1322.79 3.72944e+13 3.94995e+07 14513.1 TIMING: 27500 CPU: 954.956, 0.0330549/step Wall: 954.956, 0.0330549/step, 2.05216 hours remaining, 70150 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27500 7211.7328 12911.3015 5851.5716 92.8514 -31388.7646 99999999.9999 0.0000 0.0000 8386.2588 99999999.9999 299.4294 99999999.9999 99999999.9999 298.3145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27550 3.34269e+13 -2.73279e+08 1947.72 -4.69634e+13 7.70909e+07 -1239.22 3.72944e+13 3.94994e+07 15123.8 GPRESSURE: 27550 3.34269e+13 -2.73279e+08 1952.38 -4.69634e+13 7.70909e+07 -1299 3.72944e+13 3.94994e+07 15132.4 PRESSAVG: 27550 3.34269e+13 -2.73279e+08 1707.44 -4.69634e+13 7.70917e+07 -1248.75 3.72944e+13 3.94991e+07 14226.5 GPRESSAVG: 27550 3.34269e+13 -2.73279e+08 1709.3 -4.69634e+13 7.70917e+07 -1248.43 3.72944e+13 3.94991e+07 14222.5 ENERGY: 27550 7168.8050 12986.5519 5840.4140 98.4330 -31414.6201 99999999.9999 0.0000 0.0000 8352.3937 99999999.9999 298.2202 99999999.9999 99999999.9999 298.3514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27600 3.34269e+13 -2.73279e+08 2539.51 -4.69634e+13 7.7091e+07 -804.422 3.72944e+13 3.94993e+07 12799.4 GPRESSURE: 27600 3.34269e+13 -2.73279e+08 2555.78 -4.69634e+13 7.7091e+07 -823.475 3.72944e+13 3.94994e+07 12757.3 PRESSAVG: 27600 3.34269e+13 -2.73279e+08 2310.58 -4.69634e+13 7.70912e+07 -1063.62 3.72944e+13 3.9499e+07 14025.1 GPRESSAVG: 27600 3.34269e+13 -2.73279e+08 2311.14 -4.69634e+13 7.70912e+07 -1063.36 3.72944e+13 3.9499e+07 14020.3 ENERGY: 27600 7149.6568 12917.9701 5844.5949 100.2764 -31381.5647 99999999.9999 0.0000 0.0000 8407.6761 99999999.9999 300.1941 99999999.9999 99999999.9999 298.6254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27650 3.34269e+13 -2.73278e+08 1451.41 -4.69634e+13 7.70918e+07 -1096.43 3.72944e+13 3.95003e+07 13628 GPRESSURE: 27650 3.34269e+13 -2.73278e+08 1490.56 -4.69634e+13 7.70919e+07 -1070.52 3.72944e+13 3.95003e+07 13654.4 PRESSAVG: 27650 3.34269e+13 -2.73278e+08 1795.42 -4.69634e+13 7.70914e+07 -1249.74 3.72944e+13 3.94993e+07 14519.1 GPRESSAVG: 27650 3.34269e+13 -2.73278e+08 1791.86 -4.69634e+13 7.70914e+07 -1249.56 3.72944e+13 3.94993e+07 14518.2 ENERGY: 27650 7149.8913 13074.7903 5864.6715 89.0899 -31386.5977 99999999.9999 0.0000 0.0000 8343.6555 99999999.9999 297.9082 99999999.9999 99999999.9999 298.7265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27700 3.34269e+13 -2.73279e+08 2206.06 -4.69634e+13 7.7091e+07 -1495.43 3.72944e+13 3.94998e+07 14623.2 GPRESSURE: 27700 3.34269e+13 -2.73279e+08 2162.21 -4.69634e+13 7.70909e+07 -1496.77 3.72944e+13 3.94999e+07 14622.1 PRESSAVG: 27700 3.34269e+13 -2.73279e+08 1987.53 -4.69634e+13 7.70919e+07 -1226.4 3.72944e+13 3.94992e+07 14034.8 GPRESSAVG: 27700 3.34269e+13 -2.73279e+08 1989.9 -4.69634e+13 7.70919e+07 -1226.17 3.72944e+13 3.94992e+07 14029.6 ENERGY: 27700 7218.4869 13059.6318 5840.4234 93.1917 -31385.9873 99999999.9999 0.0000 0.0000 8257.5331 99999999.9999 294.8332 99999999.9999 99999999.9999 299.3578 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27750 3.34269e+13 -2.73279e+08 2649.03 -4.69634e+13 7.70917e+07 -1158.91 3.72944e+13 3.94994e+07 14970.4 GPRESSURE: 27750 3.34269e+13 -2.73278e+08 2661.19 -4.69634e+13 7.70917e+07 -1167.79 3.72944e+13 3.94994e+07 14926.9 PRESSAVG: 27750 3.34269e+13 -2.73278e+08 1982.19 -4.69634e+13 7.70915e+07 -1353.91 3.72944e+13 3.94997e+07 14155.9 GPRESSAVG: 27750 3.34269e+13 -2.73278e+08 1984.45 -4.69634e+13 7.70915e+07 -1355.37 3.72944e+13 3.94997e+07 14151.4 ENERGY: 27750 7207.4920 12980.6604 5802.5574 81.4155 -31375.8096 99999999.9999 0.0000 0.0000 8393.8776 99999999.9999 299.7014 99999999.9999 99999999.9999 298.3810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27800 3.34269e+13 -2.73279e+08 2526.16 -4.69634e+13 7.70923e+07 -1985.73 3.72944e+13 3.94984e+07 13334.7 GPRESSURE: 27800 3.34269e+13 -2.73279e+08 2491.41 -4.69634e+13 7.70923e+07 -2007.7 3.72944e+13 3.94985e+07 13308.3 PRESSAVG: 27800 3.34269e+13 -2.73279e+08 1747.02 -4.69634e+13 7.70917e+07 -1154.89 3.72944e+13 3.94989e+07 14364.1 GPRESSAVG: 27800 3.34269e+13 -2.73279e+08 1743.24 -4.69634e+13 7.70917e+07 -1152.75 3.72944e+13 3.94989e+07 14358.5 ENERGY: 27800 7166.5570 12981.3859 5850.9117 85.1090 -31378.6176 99999999.9999 0.0000 0.0000 8303.2463 99999999.9999 296.4654 99999999.9999 99999999.9999 297.6714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27850 3.34269e+13 -2.73279e+08 2033.7 -4.69634e+13 7.70921e+07 -2044.32 3.72944e+13 3.94981e+07 14457.3 GPRESSURE: 27850 3.34269e+13 -2.73279e+08 1984.92 -4.69634e+13 7.70922e+07 -2063.49 3.72944e+13 3.94981e+07 14434 PRESSAVG: 27850 3.34269e+13 -2.73279e+08 1768.38 -4.69634e+13 7.70919e+07 -1244.83 3.72944e+13 3.94993e+07 14441.1 GPRESSAVG: 27850 3.34269e+13 -2.73279e+08 1770.54 -4.69634e+13 7.70919e+07 -1245.14 3.72944e+13 3.94993e+07 14436.5 ENERGY: 27850 7200.3905 13009.3364 5844.3219 85.3507 -31397.3239 99999999.9999 0.0000 0.0000 8251.1207 99999999.9999 294.6043 99999999.9999 99999999.9999 297.4130 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27900 3.34269e+13 -2.73278e+08 1257.08 -4.69634e+13 7.70921e+07 -1025.94 3.72944e+13 3.94992e+07 15107.3 GPRESSURE: 27900 3.34269e+13 -2.73278e+08 1218.35 -4.69634e+13 7.70921e+07 -1061.02 3.72944e+13 3.94992e+07 15079.4 PRESSAVG: 27900 3.34269e+13 -2.73278e+08 1874.69 -4.69634e+13 7.70915e+07 -1215.87 3.72944e+13 3.94995e+07 14185.4 GPRESSAVG: 27900 3.34269e+13 -2.73278e+08 1872.29 -4.69634e+13 7.70915e+07 -1220.38 3.72944e+13 3.94995e+07 14181.4 ENERGY: 27900 7222.5950 12960.7932 5821.4273 96.4342 -31380.4085 99999999.9999 0.0000 0.0000 8308.3978 99999999.9999 296.6494 99999999.9999 99999999.9999 296.9356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 27950 3.34269e+13 -2.73278e+08 2378.8 -4.69634e+13 7.70923e+07 -1030.03 3.72944e+13 3.94991e+07 13710.1 GPRESSURE: 27950 3.34269e+13 -2.73278e+08 2301.84 -4.69634e+13 7.70923e+07 -1069.88 3.72944e+13 3.9499e+07 13762.6 PRESSAVG: 27950 3.34269e+13 -2.73279e+08 1848.99 -4.69634e+13 7.70912e+07 -1290.53 3.72944e+13 3.94995e+07 14187 GPRESSAVG: 27950 3.34269e+13 -2.73279e+08 1853.78 -4.69634e+13 7.70912e+07 -1287.96 3.72944e+13 3.94995e+07 14186.1 ENERGY: 27950 7209.0087 12914.8001 5831.9465 96.0913 -31383.6968 99999999.9999 0.0000 0.0000 8376.0091 99999999.9999 299.0634 99999999.9999 99999999.9999 298.5049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28000 3.34269e+13 -2.7328e+08 2086.54 -4.69634e+13 7.70917e+07 -1585.97 3.72944e+13 3.94996e+07 13966.7 GPRESSURE: 28000 3.34269e+13 -2.7328e+08 2088.72 -4.69634e+13 7.70917e+07 -1614.76 3.72944e+13 3.94996e+07 13919.5 PRESSAVG: 28000 3.34269e+13 -2.73279e+08 1782.56 -4.69634e+13 7.70918e+07 -1596.76 3.72944e+13 3.9499e+07 14555.3 GPRESSAVG: 28000 3.34269e+13 -2.73279e+08 1780.94 -4.69634e+13 7.70918e+07 -1598.12 3.72944e+13 3.9499e+07 14551.3 TIMING: 28000 CPU: 971.485, 0.0330596/step Wall: 971.485, 0.0330596/step, 2.04786 hours remaining, 70240 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 7210.1265 12991.0232 5817.4888 91.7588 -31413.9663 99999999.9999 0.0000 0.0000 8402.3032 99999999.9999 300.0022 99999999.9999 99999999.9999 297.7559 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28050 3.34269e+13 -2.73278e+08 1447.17 -4.69634e+13 7.70922e+07 -2058.8 3.72944e+13 3.94995e+07 14576.5 GPRESSURE: 28050 3.34269e+13 -2.73278e+08 1444.82 -4.69634e+13 7.70922e+07 -2005.36 3.72944e+13 3.94996e+07 14598.4 PRESSAVG: 28050 3.34269e+13 -2.73278e+08 1973.44 -4.69634e+13 7.70913e+07 -1357.65 3.72944e+13 3.94994e+07 13945.1 GPRESSAVG: 28050 3.34269e+13 -2.73278e+08 1970.96 -4.69634e+13 7.70913e+07 -1356.49 3.72944e+13 3.94994e+07 13941.2 ENERGY: 28050 7169.6436 12977.2723 5790.7713 88.8299 -31375.7608 99999999.9999 0.0000 0.0000 8424.0303 99999999.9999 300.7780 99999999.9999 99999999.9999 299.7491 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28100 3.34269e+13 -2.73279e+08 2384.24 -4.69634e+13 7.7091e+07 -1433.52 3.72944e+13 3.94995e+07 14481.2 GPRESSURE: 28100 3.34269e+13 -2.73279e+08 2361.92 -4.69634e+13 7.7091e+07 -1479.03 3.72944e+13 3.94995e+07 14497.8 PRESSAVG: 28100 3.34269e+13 -2.73278e+08 2245.51 -4.69634e+13 7.70914e+07 -1526.11 3.72944e+13 3.94987e+07 14362.6 GPRESSAVG: 28100 3.34269e+13 -2.73278e+08 2242.35 -4.69634e+13 7.70914e+07 -1526.85 3.72944e+13 3.94987e+07 14361.3 ENERGY: 28100 7208.2623 13055.0992 5838.4085 79.9212 -31361.9063 99999999.9999 0.0000 0.0000 8312.4366 99999999.9999 296.7936 99999999.9999 99999999.9999 298.4341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28150 3.34269e+13 -2.73279e+08 1377.8 -4.69634e+13 7.70916e+07 -990.055 3.72944e+13 3.94985e+07 14092.9 GPRESSURE: 28150 3.34269e+13 -2.73279e+08 1393.9 -4.69634e+13 7.70916e+07 -1015.71 3.72944e+13 3.94984e+07 14110 PRESSAVG: 28150 3.34269e+13 -2.73279e+08 2030.32 -4.69634e+13 7.70915e+07 -1205.58 3.72944e+13 3.94988e+07 14094.8 GPRESSAVG: 28150 3.34269e+13 -2.73279e+08 2035.46 -4.69634e+13 7.70915e+07 -1208.89 3.72944e+13 3.94988e+07 14087.2 ENERGY: 28150 7216.6612 13077.7433 5799.7343 83.4694 -31410.7625 99999999.9999 0.0000 0.0000 8356.1805 99999999.9999 298.3554 99999999.9999 99999999.9999 300.1875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28200 3.34269e+13 -2.73279e+08 1663.61 -4.69634e+13 7.70913e+07 -1847.96 3.72944e+13 3.94992e+07 14840.3 GPRESSURE: 28200 3.34269e+13 -2.73279e+08 1670.59 -4.69634e+13 7.70912e+07 -1798.68 3.72944e+13 3.94993e+07 14884 PRESSAVG: 28200 3.34269e+13 -2.73278e+08 1652.78 -4.69634e+13 7.70918e+07 -1405.15 3.72944e+13 3.94996e+07 14078.3 GPRESSAVG: 28200 3.34269e+13 -2.73278e+08 1650.98 -4.69634e+13 7.70917e+07 -1403.42 3.72944e+13 3.94996e+07 14079.2 ENERGY: 28200 7210.1539 13053.4898 5854.8168 99.7707 -31418.4278 99999999.9999 0.0000 0.0000 8360.3266 99999999.9999 298.5035 99999999.9999 99999999.9999 298.4514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28250 3.34269e+13 -2.73279e+08 2524.12 -4.69634e+13 7.70917e+07 -796.295 3.72944e+13 3.94996e+07 14723.5 GPRESSURE: 28250 3.34269e+13 -2.73279e+08 2495.46 -4.69634e+13 7.70918e+07 -765.711 3.72944e+13 3.94996e+07 14674.7 PRESSAVG: 28250 3.34269e+13 -2.73278e+08 1902.76 -4.69634e+13 7.70916e+07 -1167.33 3.72944e+13 3.94993e+07 14558.4 GPRESSAVG: 28250 3.34269e+13 -2.73278e+08 1903.96 -4.69634e+13 7.70916e+07 -1163.16 3.72944e+13 3.94993e+07 14554.9 ENERGY: 28250 7260.7250 13060.1954 5787.2200 98.5857 -31389.5121 99999999.9999 0.0000 0.0000 8290.6753 99999999.9999 296.0166 99999999.9999 99999999.9999 297.7825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28300 3.34269e+13 -2.73278e+08 2113.73 -4.69634e+13 7.70917e+07 -1096.03 3.72944e+13 3.94991e+07 14970.8 GPRESSURE: 28300 3.34269e+13 -2.73278e+08 2066.69 -4.69634e+13 7.70915e+07 -1137.83 3.72944e+13 3.9499e+07 15024 PRESSAVG: 28300 3.34269e+13 -2.73278e+08 2119.05 -4.69634e+13 7.70916e+07 -905.76 3.72944e+13 3.94998e+07 14555.7 GPRESSAVG: 28300 3.34269e+13 -2.73278e+08 2115.58 -4.69634e+13 7.70916e+07 -908.754 3.72944e+13 3.94998e+07 14551.5 ENERGY: 28300 7193.4978 12995.6827 5843.0380 89.9483 -31417.3787 99999999.9999 0.0000 0.0000 8383.1379 99999999.9999 299.3179 99999999.9999 99999999.9999 298.1530 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28350 3.34269e+13 -2.73279e+08 1453.39 -4.69634e+13 7.70911e+07 -1086.46 3.72944e+13 3.9499e+07 14357.1 GPRESSURE: 28350 3.34269e+13 -2.73279e+08 1478.84 -4.69634e+13 7.70911e+07 -1036.24 3.72944e+13 3.94991e+07 14336.3 PRESSAVG: 28350 3.34269e+13 -2.73278e+08 1786.95 -4.69634e+13 7.70911e+07 -1241.87 3.72944e+13 3.94992e+07 14427.6 GPRESSAVG: 28350 3.34269e+13 -2.73278e+08 1792.83 -4.69634e+13 7.70911e+07 -1240.79 3.72944e+13 3.94992e+07 14427.4 ENERGY: 28350 7205.2472 12941.1935 5863.2126 93.9074 -31387.8979 99999999.9999 0.0000 0.0000 8434.8034 99999999.9999 301.1626 99999999.9999 99999999.9999 298.6184 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1010.82 LOAD: AVG 2.9744 MAX 3.13123 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.953208 LDB: TIME 1010.82 LOAD: AVG 2.9744 MAX 3.03056 PROXIES: TOTAL 455 MAXPE 14 MAXPATCH 8 Refine 0.953208 PRESSURE: 28400 3.34269e+13 -2.73279e+08 1802.49 -4.69634e+13 7.70911e+07 -1641.74 3.72944e+13 3.94994e+07 13826.6 GPRESSURE: 28400 3.34269e+13 -2.73279e+08 1834.53 -4.69634e+13 7.7091e+07 -1648.37 3.72944e+13 3.94994e+07 13844.6 PRESSAVG: 28400 3.34269e+13 -2.73279e+08 1741.53 -4.69634e+13 7.70914e+07 -1251.06 3.72944e+13 3.94993e+07 13926.7 GPRESSAVG: 28400 3.34269e+13 -2.73279e+08 1739.93 -4.69634e+13 7.70914e+07 -1250.72 3.72944e+13 3.94993e+07 13922.1 ENERGY: 28400 7187.8824 13022.5151 5846.0073 97.5077 -31385.2306 99999999.9999 0.0000 0.0000 8370.9482 99999999.9999 298.8827 99999999.9999 99999999.9999 299.9692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28450 3.34269e+13 -2.73278e+08 2018.28 -4.69634e+13 7.70914e+07 -1124.54 3.72944e+13 3.95e+07 13863.8 GPRESSURE: 28450 3.34269e+13 -2.73278e+08 1930.8 -4.69634e+13 7.70914e+07 -1179.03 3.72944e+13 3.95001e+07 13843.6 PRESSAVG: 28450 3.34269e+13 -2.73279e+08 1917.47 -4.69634e+13 7.70913e+07 -1279.7 3.72944e+13 3.9499e+07 14025.4 GPRESSAVG: 28450 3.34269e+13 -2.73279e+08 1918.57 -4.69634e+13 7.70913e+07 -1281.85 3.72944e+13 3.9499e+07 14021.9 ENERGY: 28450 7177.5448 12879.0764 5818.0748 93.8929 -31394.3596 99999999.9999 0.0000 0.0000 8409.9466 99999999.9999 300.2751 99999999.9999 99999999.9999 298.5994 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28500 3.34269e+13 -2.73278e+08 1976.19 -4.69634e+13 7.70923e+07 -1063.55 3.72944e+13 3.94995e+07 14675.3 GPRESSURE: 28500 3.34269e+13 -2.73278e+08 1971.35 -4.69634e+13 7.70923e+07 -1019.15 3.72944e+13 3.94994e+07 14645 PRESSAVG: 28500 3.34269e+13 -2.73279e+08 1972.09 -4.69634e+13 7.70916e+07 -1399.98 3.72944e+13 3.94993e+07 14580.6 GPRESSAVG: 28500 3.34269e+13 -2.73279e+08 1970.43 -4.69634e+13 7.70916e+07 -1395.65 3.72944e+13 3.94993e+07 14575.1 TIMING: 28500 CPU: 988.149, 0.0333273/step Wall: 988.149, 0.0333273/step, 2.05981 hours remaining, 70071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28500 7249.3346 12971.6734 5820.0953 95.1084 -31373.7404 99999999.9999 0.0000 0.0000 8286.9990 99999999.9999 295.8853 99999999.9999 99999999.9999 298.1294 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28550 3.34269e+13 -2.73279e+08 1938.76 -4.69634e+13 7.70914e+07 -1422.66 3.72944e+13 3.94994e+07 13062.9 GPRESSURE: 28550 3.34269e+13 -2.73279e+08 1949.02 -4.69634e+13 7.70914e+07 -1419.8 3.72944e+13 3.94993e+07 13128.7 PRESSAVG: 28550 3.34269e+13 -2.73279e+08 1943.09 -4.69634e+13 7.70915e+07 -1188.56 3.72944e+13 3.9499e+07 13861.7 GPRESSAVG: 28550 3.34269e+13 -2.73279e+08 1945.59 -4.69634e+13 7.70915e+07 -1188.75 3.72944e+13 3.9499e+07 13861.6 ENERGY: 28550 7185.4739 12995.9606 5829.6530 90.5871 -31361.8873 99999999.9999 0.0000 0.0000 8282.8392 99999999.9999 295.7368 99999999.9999 99999999.9999 297.2761 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28600 3.34269e+13 -2.73279e+08 2492.54 -4.69634e+13 7.70914e+07 -1464.45 3.72944e+13 3.94995e+07 13749.8 GPRESSURE: 28600 3.34269e+13 -2.73279e+08 2500.45 -4.69634e+13 7.70914e+07 -1444.32 3.72944e+13 3.94995e+07 13765.1 PRESSAVG: 28600 3.34269e+13 -2.73278e+08 1807.89 -4.69634e+13 7.70916e+07 -1188.88 3.72944e+13 3.94991e+07 14395.3 GPRESSAVG: 28600 3.34269e+13 -2.73278e+08 1807.53 -4.69634e+13 7.70916e+07 -1194.49 3.72944e+13 3.94991e+07 14393.6 ENERGY: 28600 7148.7062 13057.7508 5852.7970 89.5735 -31401.0650 99999999.9999 0.0000 0.0000 8301.4324 99999999.9999 296.4007 99999999.9999 99999999.9999 297.8960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28650 3.34269e+13 -2.73278e+08 1796.07 -4.69634e+13 7.70921e+07 -1469.48 3.72944e+13 3.94994e+07 13989.9 GPRESSURE: 28650 3.34269e+13 -2.73278e+08 1727.93 -4.69634e+13 7.7092e+07 -1474.09 3.72944e+13 3.94995e+07 14051 PRESSAVG: 28650 3.34269e+13 -2.73279e+08 1875.05 -4.69634e+13 7.70917e+07 -1425.33 3.72944e+13 3.94994e+07 14318 GPRESSAVG: 28650 3.34269e+13 -2.73279e+08 1873.85 -4.69634e+13 7.70917e+07 -1426.37 3.72944e+13 3.94994e+07 14309.1 ENERGY: 28650 7123.7452 12973.7342 5820.0179 93.9172 -31378.7491 99999999.9999 0.0000 0.0000 8396.4879 99999999.9999 299.7946 99999999.9999 99999999.9999 297.8170 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28700 3.34269e+13 -2.73279e+08 2416.62 -4.69634e+13 7.70914e+07 -1362.88 3.72944e+13 3.95002e+07 14363.8 GPRESSURE: 28700 3.34269e+13 -2.73279e+08 2460.9 -4.69634e+13 7.70914e+07 -1339.79 3.72944e+13 3.95003e+07 14341.4 PRESSAVG: 28700 3.34269e+13 -2.73279e+08 1906.84 -4.69634e+13 7.70916e+07 -1183.87 3.72944e+13 3.94989e+07 14102 GPRESSAVG: 28700 3.34269e+13 -2.73279e+08 1905.74 -4.69634e+13 7.70916e+07 -1177.64 3.72944e+13 3.94989e+07 14101 ENERGY: 28700 7183.2999 12905.7927 5861.9022 103.5757 -31383.6818 99999999.9999 0.0000 0.0000 8399.2507 99999999.9999 299.8932 99999999.9999 99999999.9999 296.4757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28750 3.34269e+13 -2.73277e+08 1853.59 -4.69634e+13 7.7091e+07 -455.603 3.72944e+13 3.94995e+07 15438.4 GPRESSURE: 28750 3.34269e+13 -2.73277e+08 1882.85 -4.69634e+13 7.7091e+07 -416.913 3.72944e+13 3.94995e+07 15406.1 PRESSAVG: 28750 3.34269e+13 -2.73278e+08 1934.8 -4.69634e+13 7.70913e+07 -1274.62 3.72944e+13 3.94994e+07 14437.9 GPRESSAVG: 28750 3.34269e+13 -2.73278e+08 1938.35 -4.69634e+13 7.70913e+07 -1278.4 3.72944e+13 3.94994e+07 14435 ENERGY: 28750 7173.9875 13054.2371 5834.5192 99.2334 -31383.7185 99999999.9999 0.0000 0.0000 8388.3417 99999999.9999 299.5037 99999999.9999 99999999.9999 297.9754 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28800 3.34269e+13 -2.73279e+08 2337.69 -4.69634e+13 7.70914e+07 -1220.17 3.72944e+13 3.94981e+07 14265.5 GPRESSURE: 28800 3.34269e+13 -2.73279e+08 2348.91 -4.69634e+13 7.70915e+07 -1220.27 3.72944e+13 3.94981e+07 14273.2 PRESSAVG: 28800 3.34269e+13 -2.73278e+08 1812.31 -4.69634e+13 7.70917e+07 -1572.32 3.72944e+13 3.94998e+07 14283.6 GPRESSAVG: 28800 3.34269e+13 -2.73278e+08 1811.19 -4.69634e+13 7.70917e+07 -1574 3.72944e+13 3.94998e+07 14281.9 ENERGY: 28800 7220.4824 13014.5633 5852.2591 93.0993 -31398.1445 99999999.9999 0.0000 0.0000 8303.1081 99999999.9999 296.4605 99999999.9999 99999999.9999 297.5883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28850 3.34269e+13 -2.73279e+08 2279.32 -4.69634e+13 7.70923e+07 -984.875 3.72944e+13 3.94979e+07 14248 GPRESSURE: 28850 3.34269e+13 -2.73279e+08 2323.2 -4.69634e+13 7.70923e+07 -962.864 3.72944e+13 3.9498e+07 14221.9 PRESSAVG: 28850 3.34269e+13 -2.73279e+08 2013.66 -4.69634e+13 7.70917e+07 -1469.59 3.72944e+13 3.94992e+07 14058 GPRESSAVG: 28850 3.34269e+13 -2.73279e+08 2016.44 -4.69634e+13 7.70917e+07 -1467.04 3.72944e+13 3.94992e+07 14050.5 ENERGY: 28850 7191.8550 12992.9521 5842.7836 92.3387 -31372.2601 99999999.9999 0.0000 0.0000 8341.2793 99999999.9999 297.8234 99999999.9999 99999999.9999 298.4955 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28900 3.34269e+13 -2.73279e+08 2104.12 -4.69634e+13 7.70919e+07 -1002.34 3.72944e+13 3.94989e+07 15689 GPRESSURE: 28900 3.34269e+13 -2.73279e+08 2086.42 -4.69634e+13 7.7092e+07 -963.219 3.72944e+13 3.9499e+07 15681.7 PRESSAVG: 28900 3.34269e+13 -2.73279e+08 2203.85 -4.69634e+13 7.70916e+07 -1030.81 3.72944e+13 3.94993e+07 14598.4 GPRESSAVG: 28900 3.34269e+13 -2.73279e+08 2205.25 -4.69634e+13 7.70916e+07 -1025.03 3.72944e+13 3.94993e+07 14593.3 ENERGY: 28900 7154.2562 12991.8236 5814.8137 88.7365 -31381.3090 99999999.9999 0.0000 0.0000 8410.7674 99999999.9999 300.3044 99999999.9999 99999999.9999 298.1789 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 28950 3.34269e+13 -2.73278e+08 2084.95 -4.69634e+13 7.70913e+07 -878.279 3.72944e+13 3.94989e+07 14126.9 GPRESSURE: 28950 3.34269e+13 -2.73278e+08 2083.5 -4.69634e+13 7.70914e+07 -905.178 3.72944e+13 3.9499e+07 14132.8 PRESSAVG: 28950 3.34269e+13 -2.73279e+08 1572.22 -4.69634e+13 7.70916e+07 -1100 3.72944e+13 3.94995e+07 14221.3 GPRESSAVG: 28950 3.34269e+13 -2.73279e+08 1571.58 -4.69634e+13 7.70916e+07 -1104.92 3.72944e+13 3.94995e+07 14220 ENERGY: 28950 7245.1068 12967.6764 5838.9134 94.6692 -31381.3450 99999999.9999 0.0000 0.0000 8402.6431 99999999.9999 300.0144 99999999.9999 99999999.9999 300.3142 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29000 3.34269e+13 -2.73279e+08 1771.82 -4.69634e+13 7.70918e+07 -1440.5 3.72944e+13 3.95006e+07 14449 GPRESSURE: 29000 3.34269e+13 -2.73279e+08 1761.33 -4.69634e+13 7.70917e+07 -1439.67 3.72944e+13 3.95007e+07 14479.5 PRESSAVG: 29000 3.34269e+13 -2.73278e+08 2228.53 -4.69634e+13 7.70915e+07 -1092.9 3.72944e+13 3.94993e+07 14222.8 GPRESSAVG: 29000 3.34269e+13 -2.73278e+08 2228.4 -4.69634e+13 7.70915e+07 -1095.53 3.72944e+13 3.94993e+07 14218.7 TIMING: 29000 CPU: 1004.69, 0.0330845/step Wall: 1004.69, 0.0330845/step, 2.04021 hours remaining, 70216 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29000 7228.1989 13014.2603 5853.2501 87.3088 -31383.0422 99999999.9999 0.0000 0.0000 8417.7469 99999999.9999 300.5536 99999999.9999 99999999.9999 299.8322 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29050 3.34269e+13 -2.73279e+08 1778.08 -4.69634e+13 7.70907e+07 -1010.06 3.72944e+13 3.9499e+07 13168.7 GPRESSURE: 29050 3.34269e+13 -2.73279e+08 1774.4 -4.69634e+13 7.70907e+07 -1069.41 3.72944e+13 3.94989e+07 13152.4 PRESSAVG: 29050 3.34269e+13 -2.73278e+08 2040.89 -4.69634e+13 7.70913e+07 -1298.78 3.72944e+13 3.94994e+07 14621.5 GPRESSAVG: 29050 3.34269e+13 -2.73278e+08 2041.44 -4.69634e+13 7.70913e+07 -1295.47 3.72944e+13 3.94994e+07 14617.8 ENERGY: 29050 7176.3029 13077.8803 5814.5911 81.4500 -31409.7338 99999999.9999 0.0000 0.0000 8314.8121 99999999.9999 296.8784 99999999.9999 99999999.9999 299.4928 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29100 3.34269e+13 -2.7328e+08 2236 -4.69634e+13 7.7092e+07 -1694.13 3.72944e+13 3.94999e+07 14001 GPRESSURE: 29100 3.34269e+13 -2.7328e+08 2225.82 -4.69634e+13 7.7092e+07 -1728.97 3.72944e+13 3.94999e+07 13985.3 PRESSAVG: 29100 3.34269e+13 -2.73279e+08 1715.46 -4.69634e+13 7.70913e+07 -1337.49 3.72944e+13 3.94995e+07 14018.4 GPRESSAVG: 29100 3.34269e+13 -2.73279e+08 1715.09 -4.69634e+13 7.70913e+07 -1341.96 3.72944e+13 3.94995e+07 14015.3 ENERGY: 29100 7209.0566 12955.4368 5848.5281 86.4122 -31412.7770 99999999.9999 0.0000 0.0000 8354.8212 99999999.9999 298.3069 99999999.9999 99999999.9999 298.4328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29150 3.34269e+13 -2.73279e+08 2083.06 -4.69634e+13 7.70913e+07 -1491.14 3.72944e+13 3.95009e+07 14102.8 GPRESSURE: 29150 3.34269e+13 -2.73279e+08 2064.13 -4.69634e+13 7.70914e+07 -1513.86 3.72944e+13 3.95008e+07 14055.6 PRESSAVG: 29150 3.34269e+13 -2.73279e+08 2201.42 -4.69634e+13 7.7092e+07 -1181.56 3.72944e+13 3.94987e+07 14270.4 GPRESSAVG: 29150 3.34269e+13 -2.73279e+08 2203.36 -4.69634e+13 7.7092e+07 -1177.93 3.72944e+13 3.94987e+07 14267.5 ENERGY: 29150 7134.9500 12951.5067 5815.1529 87.6055 -31361.7341 99999999.9999 0.0000 0.0000 8434.2269 99999999.9999 301.1420 99999999.9999 99999999.9999 299.3907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29200 3.34269e+13 -2.73278e+08 1319.04 -4.69634e+13 7.70912e+07 -166.375 3.72944e+13 3.94975e+07 13598.5 GPRESSURE: 29200 3.34269e+13 -2.73278e+08 1327.21 -4.69634e+13 7.70913e+07 -95.7072 3.72944e+13 3.94976e+07 13596.1 PRESSAVG: 29200 3.34269e+13 -2.73278e+08 1930.34 -4.69634e+13 7.70918e+07 -1261.33 3.72944e+13 3.94995e+07 14283 GPRESSAVG: 29200 3.34269e+13 -2.73278e+08 1931.3 -4.69634e+13 7.70918e+07 -1261.08 3.72944e+13 3.94995e+07 14279.7 ENERGY: 29200 7200.2205 12962.4565 5841.3009 94.3679 -31354.8529 99999999.9999 0.0000 0.0000 8296.2938 99999999.9999 296.2172 99999999.9999 99999999.9999 298.5343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29250 3.34269e+13 -2.73278e+08 1565.14 -4.69634e+13 7.70909e+07 -1450.81 3.72944e+13 3.94991e+07 15609.6 GPRESSURE: 29250 3.34269e+13 -2.73278e+08 1523.17 -4.69634e+13 7.70909e+07 -1462.14 3.72944e+13 3.94991e+07 15626.3 PRESSAVG: 29250 3.34269e+13 -2.73278e+08 1834.34 -4.69634e+13 7.70915e+07 -1182.95 3.72944e+13 3.94994e+07 14254.5 GPRESSAVG: 29250 3.34269e+13 -2.73278e+08 1828.92 -4.69634e+13 7.70915e+07 -1181.64 3.72944e+13 3.94994e+07 14252.4 ENERGY: 29250 7220.0793 13036.6439 5889.6684 84.9524 -31386.9495 99999999.9999 0.0000 0.0000 8346.0464 99999999.9999 297.9936 99999999.9999 99999999.9999 299.2823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29300 3.34269e+13 -2.73278e+08 1955.82 -4.69634e+13 7.70913e+07 -1577.65 3.72944e+13 3.94994e+07 14131.6 GPRESSURE: 29300 3.34269e+13 -2.73278e+08 1969.05 -4.69634e+13 7.70914e+07 -1608.23 3.72944e+13 3.94994e+07 14083.9 PRESSAVG: 29300 3.34269e+13 -2.73278e+08 1766.07 -4.69634e+13 7.70916e+07 -1498.61 3.72944e+13 3.94999e+07 14147.4 GPRESSAVG: 29300 3.34269e+13 -2.73278e+08 1768.84 -4.69634e+13 7.70916e+07 -1499 3.72944e+13 3.94999e+07 14140.5 ENERGY: 29300 7242.0453 12979.3760 5842.7936 95.3276 -31392.4604 99999999.9999 0.0000 0.0000 8373.9985 99999999.9999 298.9916 99999999.9999 99999999.9999 298.8731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29350 3.34269e+13 -2.73278e+08 1557.22 -4.69634e+13 7.70923e+07 -885.443 3.72944e+13 3.94994e+07 15248.3 GPRESSURE: 29350 3.34269e+13 -2.73278e+08 1626.89 -4.69634e+13 7.70922e+07 -894.773 3.72944e+13 3.94994e+07 15282.5 PRESSAVG: 29350 3.34269e+13 -2.73279e+08 1791.63 -4.69634e+13 7.70916e+07 -1043.73 3.72944e+13 3.9499e+07 14331.2 GPRESSAVG: 29350 3.34269e+13 -2.73279e+08 1791.84 -4.69634e+13 7.70916e+07 -1039.51 3.72944e+13 3.9499e+07 14333 ENERGY: 29350 7187.8140 13055.9710 5845.2379 94.3337 -31380.7276 99999999.9999 0.0000 0.0000 8391.0623 99999999.9999 299.6009 99999999.9999 99999999.9999 299.3214 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29400 3.34269e+13 -2.73279e+08 2122.02 -4.69634e+13 7.70917e+07 -1080.1 3.72944e+13 3.94983e+07 15199.6 GPRESSURE: 29400 3.34269e+13 -2.73279e+08 2202.94 -4.69634e+13 7.70917e+07 -1046.46 3.72944e+13 3.94983e+07 15215.2 PRESSAVG: 29400 3.34269e+13 -2.73279e+08 2030.48 -4.69634e+13 7.70914e+07 -1160.38 3.72944e+13 3.94995e+07 14374 GPRESSAVG: 29400 3.34269e+13 -2.73279e+08 2033.13 -4.69634e+13 7.70914e+07 -1161.16 3.72944e+13 3.94995e+07 14370.4 ENERGY: 29400 7239.3131 13014.0501 5865.9321 92.7153 -31419.4240 99999999.9999 0.0000 0.0000 8405.5859 99999999.9999 300.1194 99999999.9999 99999999.9999 300.2702 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29450 3.34269e+13 -2.73279e+08 1961.65 -4.69634e+13 7.70922e+07 -1438.7 3.72944e+13 3.94999e+07 13978.6 GPRESSURE: 29450 3.34269e+13 -2.73279e+08 2005.82 -4.69634e+13 7.70922e+07 -1420.19 3.72944e+13 3.95e+07 13954.3 PRESSAVG: 29450 3.34269e+13 -2.73279e+08 1911.3 -4.69634e+13 7.70918e+07 -1197.3 3.72944e+13 3.94988e+07 14276.3 GPRESSAVG: 29450 3.34269e+13 -2.73279e+08 1906.8 -4.69634e+13 7.70918e+07 -1203.7 3.72944e+13 3.94988e+07 14272.8 ENERGY: 29450 7175.7409 13043.3053 5858.1059 92.7131 -31364.2637 99999999.9999 0.0000 0.0000 8396.0437 99999999.9999 299.7787 99999999.9999 99999999.9999 299.5712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29500 3.34269e+13 -2.73278e+08 2522.25 -4.69634e+13 7.70914e+07 -1958.89 3.72944e+13 3.94988e+07 15284.2 GPRESSURE: 29500 3.34269e+13 -2.73278e+08 2600.42 -4.69634e+13 7.70914e+07 -1943.74 3.72944e+13 3.94987e+07 15213.1 PRESSAVG: 29500 3.34269e+13 -2.73278e+08 2233.59 -4.69634e+13 7.70914e+07 -1296.37 3.72944e+13 3.94992e+07 14501.2 GPRESSAVG: 29500 3.34269e+13 -2.73278e+08 2235.27 -4.69634e+13 7.70914e+07 -1295.75 3.72944e+13 3.94992e+07 14497.2 TIMING: 29500 CPU: 1021.27, 0.0331492/step Wall: 1021.27, 0.0331492/step, 2.0396 hours remaining, 70274 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29500 7177.4364 12959.7797 5828.2620 91.8021 -31358.3904 99999999.9999 0.0000 0.0000 8448.9056 99999999.9999 301.6661 99999999.9999 99999999.9999 300.1595 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29550 3.34269e+13 -2.73278e+08 2685.2 -4.69634e+13 7.70918e+07 -938.692 3.72944e+13 3.95006e+07 14291.4 GPRESSURE: 29550 3.34269e+13 -2.73278e+08 2590.86 -4.69634e+13 7.70918e+07 -910.086 3.72944e+13 3.95006e+07 14332.9 PRESSAVG: 29550 3.34269e+13 -2.73278e+08 2095.58 -4.69634e+13 7.70913e+07 -1415.7 3.72944e+13 3.94996e+07 14243.4 GPRESSAVG: 29550 3.34269e+13 -2.73278e+08 2094.08 -4.69634e+13 7.70913e+07 -1417.4 3.72944e+13 3.94996e+07 14240.1 ENERGY: 29550 7164.9195 13099.5870 5861.5288 89.5649 -31405.1339 99999999.9999 0.0000 0.0000 8323.8226 99999999.9999 297.2001 99999999.9999 99999999.9999 299.3664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29600 3.34269e+13 -2.73279e+08 2462.51 -4.69634e+13 7.70925e+07 -1314.93 3.72944e+13 3.94985e+07 14454.7 GPRESSURE: 29600 3.34269e+13 -2.73279e+08 2457.74 -4.69634e+13 7.70925e+07 -1269.52 3.72944e+13 3.94985e+07 14401.9 PRESSAVG: 29600 3.34269e+13 -2.73279e+08 2117.11 -4.69634e+13 7.70917e+07 -1058.4 3.72944e+13 3.94991e+07 14398.1 GPRESSAVG: 29600 3.34269e+13 -2.73279e+08 2114.63 -4.69634e+13 7.70917e+07 -1057.29 3.72944e+13 3.94991e+07 14391.6 ENERGY: 29600 7147.7924 12996.2282 5865.4631 85.5890 -31384.6685 99999999.9999 0.0000 0.0000 8392.4280 99999999.9999 299.6496 99999999.9999 99999999.9999 298.4871 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29650 3.34269e+13 -2.73278e+08 1867.55 -4.69634e+13 7.70924e+07 -1491.84 3.72944e+13 3.94997e+07 14361.8 GPRESSURE: 29650 3.34269e+13 -2.73278e+08 1902.67 -4.69634e+13 7.70924e+07 -1473.53 3.72944e+13 3.94996e+07 14324.2 PRESSAVG: 29650 3.34269e+13 -2.73278e+08 1852.63 -4.69634e+13 7.70919e+07 -1195.13 3.72944e+13 3.94989e+07 13974.1 GPRESSAVG: 29650 3.34269e+13 -2.73278e+08 1858.15 -4.69634e+13 7.70919e+07 -1190.52 3.72944e+13 3.94989e+07 13970.5 ENERGY: 29650 7173.0674 13066.3072 5894.5123 80.9218 -31377.7427 99999999.9999 0.0000 0.0000 8302.6149 99999999.9999 296.4429 99999999.9999 99999999.9999 299.1563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29700 3.34269e+13 -2.73279e+08 1740.8 -4.69634e+13 7.70913e+07 -1151.15 3.72944e+13 3.94983e+07 15425.5 GPRESSURE: 29700 3.34269e+13 -2.73279e+08 1677.32 -4.69634e+13 7.70913e+07 -1105.15 3.72944e+13 3.94983e+07 15442.7 PRESSAVG: 29700 3.34269e+13 -2.73279e+08 1677.27 -4.69634e+13 7.70914e+07 -1314.65 3.72944e+13 3.94991e+07 14457.9 GPRESSAVG: 29700 3.34269e+13 -2.73279e+08 1668.84 -4.69634e+13 7.70913e+07 -1320.36 3.72944e+13 3.94991e+07 14457.2 ENERGY: 29700 7214.3403 13103.0803 5904.5322 84.3415 -31414.4662 99999999.9999 0.0000 0.0000 8311.5186 99999999.9999 296.7608 99999999.9999 99999999.9999 299.0898 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29750 3.34269e+13 -2.73279e+08 1973.84 -4.69634e+13 7.70907e+07 -557.014 3.72944e+13 3.94994e+07 14871.3 GPRESSURE: 29750 3.34269e+13 -2.73279e+08 1993.58 -4.69634e+13 7.70908e+07 -551.249 3.72944e+13 3.94993e+07 14880.1 PRESSAVG: 29750 3.34269e+13 -2.73279e+08 2033.71 -4.69634e+13 7.70912e+07 -1324.35 3.72944e+13 3.94993e+07 14207.9 GPRESSAVG: 29750 3.34269e+13 -2.73279e+08 2032.3 -4.69634e+13 7.70912e+07 -1323.64 3.72944e+13 3.94993e+07 14206.5 ENERGY: 29750 7242.8484 13037.2979 5862.9091 85.3880 -31387.6177 99999999.9999 0.0000 0.0000 8319.2432 99999999.9999 297.0366 99999999.9999 99999999.9999 299.6859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29800 3.34269e+13 -2.73279e+08 1205.92 -4.69634e+13 7.70914e+07 -484.133 3.72944e+13 3.94985e+07 15386.6 GPRESSURE: 29800 3.34269e+13 -2.73279e+08 1221.31 -4.69634e+13 7.70914e+07 -406.795 3.72944e+13 3.94984e+07 15339.3 PRESSAVG: 29800 3.34269e+13 -2.73279e+08 1814.08 -4.69634e+13 7.70913e+07 -1138.92 3.72944e+13 3.94995e+07 14591.9 GPRESSAVG: 29800 3.34269e+13 -2.73279e+08 1822.85 -4.69634e+13 7.70912e+07 -1137.73 3.72944e+13 3.94995e+07 14586.5 ENERGY: 29800 7240.5070 13041.0014 5812.0559 81.1315 -31383.3190 99999999.9999 0.0000 0.0000 8472.2407 99999999.9999 302.4993 99999999.9999 99999999.9999 301.6898 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29850 3.34269e+13 -2.73279e+08 2044.07 -4.69634e+13 7.70911e+07 -1038.48 3.72944e+13 3.95002e+07 14610.3 GPRESSURE: 29850 3.34269e+13 -2.73279e+08 1981.38 -4.69634e+13 7.70911e+07 -999.725 3.72944e+13 3.95002e+07 14571.1 PRESSAVG: 29850 3.34269e+13 -2.73279e+08 1858.93 -4.69634e+13 7.70915e+07 -1055.6 3.72944e+13 3.94996e+07 14332.7 GPRESSAVG: 29850 3.34269e+13 -2.73279e+08 1852.59 -4.69634e+13 7.70915e+07 -1056.05 3.72944e+13 3.94996e+07 14326.6 ENERGY: 29850 7244.5381 13065.3396 5862.5514 93.7161 -31413.5025 99999999.9999 0.0000 0.0000 8439.3040 99999999.9999 301.3233 99999999.9999 99999999.9999 302.4199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29900 3.34269e+13 -2.73278e+08 1709.95 -4.69634e+13 7.70913e+07 -1218.79 3.72944e+13 3.94973e+07 12751.6 GPRESSURE: 29900 3.34269e+13 -2.73278e+08 1752.32 -4.69634e+13 7.70913e+07 -1170.99 3.72944e+13 3.94973e+07 12789.3 PRESSAVG: 29900 3.34269e+13 -2.73278e+08 2132.6 -4.69634e+13 7.70915e+07 -1249.32 3.72944e+13 3.9499e+07 14162.7 GPRESSAVG: 29900 3.34269e+13 -2.73278e+08 2140.83 -4.69634e+13 7.70915e+07 -1251.84 3.72944e+13 3.9499e+07 14167.3 ENERGY: 29900 7179.5968 12990.5897 5900.3807 99.1592 -31396.6728 99999999.9999 0.0000 0.0000 8483.4387 99999999.9999 302.8991 99999999.9999 99999999.9999 301.3058 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 29950 3.34269e+13 -2.73278e+08 2558.8 -4.69634e+13 7.70916e+07 -1161.46 3.72944e+13 3.94998e+07 14286.3 GPRESSURE: 29950 3.34269e+13 -2.73278e+08 2502.64 -4.69634e+13 7.70916e+07 -1132.44 3.72944e+13 3.94998e+07 14286.2 PRESSAVG: 29950 3.34269e+13 -2.73279e+08 1935.48 -4.69634e+13 7.70917e+07 -1324.33 3.72944e+13 3.94999e+07 14065.7 GPRESSAVG: 29950 3.34269e+13 -2.73279e+08 1932.11 -4.69634e+13 7.70917e+07 -1325.88 3.72944e+13 3.94999e+07 14059.2 ENERGY: 29950 7236.4190 13007.2272 5839.2451 91.4066 -31377.1797 99999999.9999 0.0000 0.0000 8443.1579 99999999.9999 301.4609 99999999.9999 99999999.9999 300.6486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30000 3.34269e+13 -2.73279e+08 1382.43 -4.69634e+13 7.70917e+07 -1308.18 3.72944e+13 3.95001e+07 13607.4 GPRESSURE: 30000 3.34269e+13 -2.73279e+08 1380.49 -4.69634e+13 7.70917e+07 -1322.08 3.72944e+13 3.95e+07 13583.2 PRESSAVG: 30000 3.34269e+13 -2.73278e+08 1950.17 -4.69634e+13 7.70916e+07 -1185.49 3.72944e+13 3.9499e+07 14653.5 GPRESSAVG: 30000 3.34269e+13 -2.73278e+08 1946.29 -4.69634e+13 7.70916e+07 -1182.41 3.72944e+13 3.9499e+07 14648.5 TIMING: 30000 CPU: 1037.82, 0.0331128/step Wall: 1037.82, 0.0331128/step, 2.03276 hours remaining, 70216 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 7186.7753 13095.2642 5892.3648 86.7843 -31350.1110 99999999.9999 0.0000 0.0000 8439.5740 99999999.9999 301.3330 99999999.9999 99999999.9999 301.7693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30050 3.34269e+13 -2.73279e+08 1788.9 -4.69634e+13 7.70926e+07 -1424.89 3.72944e+13 3.94992e+07 13862.5 GPRESSURE: 30050 3.34269e+13 -2.73279e+08 1832.96 -4.69634e+13 7.70925e+07 -1481.61 3.72944e+13 3.94992e+07 13894.6 PRESSAVG: 30050 3.34269e+13 -2.73279e+08 1908.49 -4.69634e+13 7.70915e+07 -1087.89 3.72944e+13 3.9499e+07 14025.4 GPRESSAVG: 30050 3.34269e+13 -2.73279e+08 1907.4 -4.69634e+13 7.70915e+07 -1087.22 3.72944e+13 3.9499e+07 14026 ENERGY: 30050 7211.6433 13062.9321 5908.9755 94.0506 -31356.1580 99999999.9999 0.0000 0.0000 8422.7722 99999999.9999 300.7331 99999999.9999 99999999.9999 303.3207 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30100 3.34269e+13 -2.73279e+08 2094.41 -4.69634e+13 7.70923e+07 -1257.14 3.72944e+13 3.94993e+07 14840.7 GPRESSURE: 30100 3.34269e+13 -2.73279e+08 2012.35 -4.69634e+13 7.70922e+07 -1318.29 3.72944e+13 3.94991e+07 14833.1 PRESSAVG: 30100 3.34269e+13 -2.73279e+08 1943.9 -4.69634e+13 7.70916e+07 -1256.41 3.72944e+13 3.94996e+07 14374 GPRESSAVG: 30100 3.34269e+13 -2.73279e+08 1947.7 -4.69634e+13 7.70916e+07 -1261.41 3.72944e+13 3.94996e+07 14370.7 ENERGY: 30100 7233.3865 13001.9312 5878.7888 86.5772 -31389.0669 99999999.9999 0.0000 0.0000 8450.6475 99999999.9999 301.7283 99999999.9999 99999999.9999 300.9186 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30150 3.34269e+13 -2.73278e+08 1885.96 -4.69634e+13 7.70918e+07 -1455.1 3.72944e+13 3.94981e+07 14259.7 GPRESSURE: 30150 3.34269e+13 -2.73278e+08 1860.71 -4.69634e+13 7.70918e+07 -1450.94 3.72944e+13 3.94981e+07 14216.9 PRESSAVG: 30150 3.34269e+13 -2.73279e+08 2016.06 -4.69634e+13 7.70918e+07 -1240.23 3.72944e+13 3.94986e+07 14413.9 GPRESSAVG: 30150 3.34269e+13 -2.73279e+08 2012.52 -4.69634e+13 7.70918e+07 -1238.81 3.72944e+13 3.94986e+07 14406.8 ENERGY: 30150 7207.1576 12942.1700 5795.4666 92.1654 -31396.3516 99999999.9999 0.0000 0.0000 8529.0271 99999999.9999 304.5269 99999999.9999 99999999.9999 301.5055 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30200 3.34269e+13 -2.73279e+08 2156.31 -4.69634e+13 7.70919e+07 -1224.85 3.72944e+13 3.94988e+07 14284.8 GPRESSURE: 30200 3.34269e+13 -2.73279e+08 2169.73 -4.69634e+13 7.70919e+07 -1209.49 3.72944e+13 3.94988e+07 14286.1 PRESSAVG: 30200 3.34269e+13 -2.73278e+08 1810.02 -4.69634e+13 7.70915e+07 -1397.09 3.72944e+13 3.94995e+07 13906.2 GPRESSAVG: 30200 3.34269e+13 -2.73278e+08 1809.56 -4.69634e+13 7.70915e+07 -1397.6 3.72944e+13 3.94995e+07 13908.7 ENERGY: 30200 7179.9147 13171.8134 5828.4797 93.0335 -31377.3850 99999999.9999 0.0000 0.0000 8357.6669 99999999.9999 298.4085 99999999.9999 99999999.9999 300.0109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30250 3.34269e+13 -2.73279e+08 2264.83 -4.69634e+13 7.70917e+07 -1812.9 3.72944e+13 3.95e+07 14340.3 GPRESSURE: 30250 3.34269e+13 -2.73279e+08 2256.4 -4.69634e+13 7.70918e+07 -1748.95 3.72944e+13 3.95001e+07 14378.9 PRESSAVG: 30250 3.34269e+13 -2.73279e+08 1944.2 -4.69634e+13 7.70916e+07 -1229.03 3.72944e+13 3.94992e+07 14371 GPRESSAVG: 30250 3.34269e+13 -2.73279e+08 1951.96 -4.69634e+13 7.70916e+07 -1224.42 3.72944e+13 3.94992e+07 14364.5 ENERGY: 30250 7247.9273 12961.1144 5825.2113 95.0595 -31372.4493 99999999.9999 0.0000 0.0000 8454.4223 99999999.9999 301.8631 99999999.9999 99999999.9999 301.2134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30300 3.34269e+13 -2.7328e+08 2030.58 -4.69634e+13 7.70915e+07 -1380.63 3.72944e+13 3.94997e+07 14297.5 GPRESSURE: 30300 3.34269e+13 -2.7328e+08 2003.24 -4.69634e+13 7.70915e+07 -1382.21 3.72944e+13 3.94997e+07 14262.6 PRESSAVG: 30300 3.34269e+13 -2.73279e+08 1653.69 -4.69634e+13 7.70915e+07 -1371.37 3.72944e+13 3.94994e+07 14425.4 GPRESSAVG: 30300 3.34269e+13 -2.73279e+08 1649.81 -4.69634e+13 7.70915e+07 -1373.5 3.72944e+13 3.94994e+07 14422.3 ENERGY: 30300 7280.2830 13048.6858 5851.9373 80.2562 -31399.4151 99999999.9999 0.0000 0.0000 8447.4521 99999999.9999 301.6143 99999999.9999 99999999.9999 301.0592 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30350 3.34269e+13 -2.73278e+08 1875.79 -4.69634e+13 7.70912e+07 -1500.64 3.72944e+13 3.94978e+07 13695.4 GPRESSURE: 30350 3.34269e+13 -2.73278e+08 1880.53 -4.69634e+13 7.70913e+07 -1486.65 3.72944e+13 3.94978e+07 13728.6 PRESSAVG: 30350 3.34269e+13 -2.73279e+08 2088.29 -4.69634e+13 7.70913e+07 -1217.28 3.72944e+13 3.94998e+07 14287 GPRESSAVG: 30350 3.34269e+13 -2.73279e+08 2088.68 -4.69634e+13 7.70913e+07 -1219.02 3.72944e+13 3.94998e+07 14287.2 ENERGY: 30350 7178.3980 13032.3583 5874.2597 83.7158 -31403.0699 99999999.9999 0.0000 0.0000 8431.3686 99999999.9999 301.0400 99999999.9999 99999999.9999 300.5569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30400 3.34269e+13 -2.73278e+08 2232.84 -4.69634e+13 7.70914e+07 -1496.89 3.72944e+13 3.94983e+07 15096.2 GPRESSURE: 30400 3.34269e+13 -2.73278e+08 2259.55 -4.69634e+13 7.70914e+07 -1519.49 3.72944e+13 3.94983e+07 15040.2 PRESSAVG: 30400 3.34269e+13 -2.73278e+08 1854.47 -4.69634e+13 7.70918e+07 -1171.66 3.72944e+13 3.9499e+07 14426.3 GPRESSAVG: 30400 3.34269e+13 -2.73278e+08 1854.92 -4.69634e+13 7.70918e+07 -1169.85 3.72944e+13 3.9499e+07 14424.2 ENERGY: 30400 7217.6121 13023.4171 5834.1514 85.7968 -31382.9910 99999999.9999 0.0000 0.0000 8480.6066 99999999.9999 302.7980 99999999.9999 99999999.9999 302.0847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30450 3.34269e+13 -2.73279e+08 1944.72 -4.69634e+13 7.70911e+07 -1358.59 3.72944e+13 3.94987e+07 14435.5 GPRESSURE: 30450 3.34269e+13 -2.73279e+08 1894.43 -4.69634e+13 7.70911e+07 -1303.82 3.72944e+13 3.94986e+07 14413.7 PRESSAVG: 30450 3.34269e+13 -2.73278e+08 2013.71 -4.69634e+13 7.70916e+07 -1254.09 3.72944e+13 3.94993e+07 14317.7 GPRESSAVG: 30450 3.34269e+13 -2.73278e+08 2016.63 -4.69634e+13 7.70916e+07 -1256.77 3.72944e+13 3.94993e+07 14308.8 ENERGY: 30450 7152.7685 13096.8530 5860.1920 87.2526 -31364.0830 99999999.9999 0.0000 0.0000 8458.7256 99999999.9999 302.0168 99999999.9999 99999999.9999 302.0450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30500 3.34269e+13 -2.73278e+08 1723.47 -4.69634e+13 7.70912e+07 -585.146 3.72944e+13 3.94991e+07 14087.3 GPRESSURE: 30500 3.34269e+13 -2.73278e+08 1735.84 -4.69634e+13 7.70911e+07 -607.423 3.72944e+13 3.9499e+07 14115.6 PRESSAVG: 30500 3.34269e+13 -2.73278e+08 1812.46 -4.69634e+13 7.70916e+07 -939.53 3.72944e+13 3.94993e+07 14336.3 GPRESSAVG: 30500 3.34269e+13 -2.73278e+08 1810.42 -4.69634e+13 7.70916e+07 -936.56 3.72944e+13 3.94993e+07 14335 TIMING: 30500 CPU: 1054.4, 0.0331635/step Wall: 1054.4, 0.0331635/step, 2.03126 hours remaining, 70063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30500 7253.9874 12955.7917 5863.8995 92.2862 -31357.4738 99999999.9999 0.0000 0.0000 8477.1773 99999999.9999 302.6756 99999999.9999 99999999.9999 300.9814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30550 3.34269e+13 -2.73279e+08 2411.31 -4.69634e+13 7.70918e+07 -1917.47 3.72944e+13 3.94991e+07 13953.5 GPRESSURE: 30550 3.34269e+13 -2.73279e+08 2427.76 -4.69634e+13 7.70918e+07 -1900.47 3.72944e+13 3.94991e+07 13976.5 PRESSAVG: 30550 3.34269e+13 -2.73279e+08 2058.91 -4.69634e+13 7.70916e+07 -1525.23 3.72944e+13 3.94992e+07 14205.7 GPRESSAVG: 30550 3.34269e+13 -2.73279e+08 2061.93 -4.69634e+13 7.70916e+07 -1525.29 3.72944e+13 3.94992e+07 14201.3 ENERGY: 30550 7258.5146 12927.6932 5836.0616 112.1425 -31393.3037 99999999.9999 0.0000 0.0000 8483.5225 99999999.9999 302.9021 99999999.9999 99999999.9999 301.8507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30600 3.34269e+13 -2.73278e+08 1979.15 -4.69634e+13 7.7092e+07 -1784.65 3.72944e+13 3.94991e+07 13465.8 GPRESSURE: 30600 3.34269e+13 -2.73279e+08 1897.87 -4.69634e+13 7.7092e+07 -1735.92 3.72944e+13 3.94992e+07 13464.7 PRESSAVG: 30600 3.34269e+13 -2.73279e+08 1807.81 -4.69634e+13 7.70913e+07 -1136.7 3.72944e+13 3.94997e+07 14798 GPRESSAVG: 30600 3.34269e+13 -2.73279e+08 1803.89 -4.69634e+13 7.70913e+07 -1136.09 3.72944e+13 3.94997e+07 14791.8 ENERGY: 30600 7188.4635 13000.8326 5879.4061 102.5905 -31398.2772 99999999.9999 0.0000 0.0000 8454.4173 99999999.9999 301.8629 99999999.9999 99999999.9999 300.3409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30650 3.34269e+13 -2.73278e+08 1922.74 -4.69634e+13 7.70918e+07 -1214.7 3.72944e+13 3.95013e+07 14503 GPRESSURE: 30650 3.34269e+13 -2.73279e+08 1904.77 -4.69634e+13 7.70918e+07 -1288.98 3.72944e+13 3.95013e+07 14500.8 PRESSAVG: 30650 3.34269e+13 -2.73279e+08 1857.93 -4.69634e+13 7.70918e+07 -1341.19 3.72944e+13 3.94992e+07 14097.1 GPRESSAVG: 30650 3.34269e+13 -2.73279e+08 1862.68 -4.69634e+13 7.70918e+07 -1340.46 3.72944e+13 3.94992e+07 14096.8 ENERGY: 30650 7191.5768 12989.4383 5835.0608 108.3850 -31403.0172 99999999.9999 0.0000 0.0000 8486.3190 99999999.9999 303.0020 99999999.9999 99999999.9999 299.7983 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30700 3.34269e+13 -2.73279e+08 1916.58 -4.69634e+13 7.70923e+07 -1215.91 3.72944e+13 3.94998e+07 13444.8 GPRESSURE: 30700 3.34269e+13 -2.73279e+08 1905.02 -4.69634e+13 7.70923e+07 -1274.81 3.72944e+13 3.94998e+07 13404.1 PRESSAVG: 30700 3.34269e+13 -2.73279e+08 1903.23 -4.69634e+13 7.70915e+07 -1325.23 3.72944e+13 3.94998e+07 14172.1 GPRESSAVG: 30700 3.34269e+13 -2.73279e+08 1899.66 -4.69634e+13 7.70915e+07 -1329.3 3.72944e+13 3.94998e+07 14168.8 ENERGY: 30700 7192.1654 12966.4304 5861.7820 98.5182 -31406.5232 99999999.9999 0.0000 0.0000 8432.8633 99999999.9999 301.0934 99999999.9999 99999999.9999 300.2585 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30750 3.34269e+13 -2.73279e+08 1558.05 -4.69634e+13 7.70912e+07 -1262.69 3.72944e+13 3.95002e+07 14456.8 GPRESSURE: 30750 3.34269e+13 -2.73279e+08 1568.06 -4.69634e+13 7.70913e+07 -1265.91 3.72944e+13 3.95002e+07 14436 PRESSAVG: 30750 3.34269e+13 -2.73279e+08 2101.81 -4.69634e+13 7.70918e+07 -1418.82 3.72944e+13 3.94993e+07 14427.3 GPRESSAVG: 30750 3.34269e+13 -2.73279e+08 2101.18 -4.69634e+13 7.70918e+07 -1416.48 3.72944e+13 3.94993e+07 14420.4 ENERGY: 30750 7186.1900 13065.0711 5841.4884 81.9399 -31414.4635 99999999.9999 0.0000 0.0000 8430.7022 99999999.9999 301.0162 99999999.9999 99999999.9999 301.0182 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30800 3.34269e+13 -2.73278e+08 2006.34 -4.69634e+13 7.70912e+07 -933.075 3.72944e+13 3.94988e+07 13964.4 GPRESSURE: 30800 3.34269e+13 -2.73278e+08 2047.68 -4.69634e+13 7.70911e+07 -864.122 3.72944e+13 3.94989e+07 14055.7 PRESSAVG: 30800 3.34269e+13 -2.73279e+08 1927.29 -4.69634e+13 7.70917e+07 -1236.42 3.72944e+13 3.94996e+07 14313.3 GPRESSAVG: 30800 3.34269e+13 -2.73279e+08 1930.99 -4.69634e+13 7.70917e+07 -1234.93 3.72944e+13 3.94996e+07 14311.9 ENERGY: 30800 7192.6546 13090.7634 5854.9714 85.9110 -31388.9631 99999999.9999 0.0000 0.0000 8372.9212 99999999.9999 298.9531 99999999.9999 99999999.9999 299.9036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30850 3.34269e+13 -2.73279e+08 1852.52 -4.69634e+13 7.70921e+07 -1394.71 3.72944e+13 3.94984e+07 14343.7 GPRESSURE: 30850 3.34269e+13 -2.73279e+08 1878.19 -4.69634e+13 7.7092e+07 -1408.95 3.72944e+13 3.94986e+07 14336.4 PRESSAVG: 30850 3.34269e+13 -2.73279e+08 1617.19 -4.69634e+13 7.70914e+07 -1241.1 3.72944e+13 3.94989e+07 14179.6 GPRESSAVG: 30850 3.34269e+13 -2.73279e+08 1614.43 -4.69634e+13 7.70914e+07 -1241.03 3.72944e+13 3.94989e+07 14177.4 ENERGY: 30850 7251.5295 12898.6797 5843.2885 85.5025 -31372.2988 99999999.9999 0.0000 0.0000 8469.1912 99999999.9999 302.3904 99999999.9999 99999999.9999 300.6964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30900 3.34269e+13 -2.73279e+08 2101.64 -4.69634e+13 7.70927e+07 -935.174 3.72944e+13 3.95004e+07 11730.3 GPRESSURE: 30900 3.34269e+13 -2.73279e+08 2128.71 -4.69634e+13 7.70928e+07 -935.593 3.72944e+13 3.95004e+07 11712.5 PRESSAVG: 30900 3.34269e+13 -2.73278e+08 1921.5 -4.69634e+13 7.70913e+07 -1398.23 3.72944e+13 3.94995e+07 14149.4 GPRESSAVG: 30900 3.34269e+13 -2.73278e+08 1922.88 -4.69634e+13 7.70913e+07 -1402.64 3.72944e+13 3.94995e+07 14145.1 ENERGY: 30900 7209.4853 13007.6359 5883.3534 93.3991 -31370.3596 99999999.9999 0.0000 0.0000 8352.4601 99999999.9999 298.2226 99999999.9999 99999999.9999 299.1102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 30950 3.34269e+13 -2.73279e+08 2071.7 -4.69634e+13 7.70914e+07 -1383.17 3.72944e+13 3.94982e+07 13906.5 GPRESSURE: 30950 3.34269e+13 -2.73279e+08 2003.35 -4.69634e+13 7.70913e+07 -1281.62 3.72944e+13 3.94983e+07 13860 PRESSAVG: 30950 3.34269e+13 -2.73278e+08 2051.3 -4.69634e+13 7.70914e+07 -1082.83 3.72944e+13 3.94992e+07 13945.6 GPRESSAVG: 30950 3.34269e+13 -2.73278e+08 2050.8 -4.69634e+13 7.70914e+07 -1079.9 3.72944e+13 3.94992e+07 13943 ENERGY: 30950 7192.5535 12975.2543 5883.2403 99.3027 -31426.9698 99999999.9999 0.0000 0.0000 8476.9576 99999999.9999 302.6677 99999999.9999 99999999.9999 299.7956 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 3.34269e+13 -2.73278e+08 1883.02 -4.69634e+13 7.70916e+07 -1011.17 3.72944e+13 3.95e+07 13444.7 GPRESSURE: 31000 3.34269e+13 -2.73278e+08 1880.07 -4.69634e+13 7.70916e+07 -1062.58 3.72944e+13 3.94999e+07 13459.6 PRESSAVG: 31000 3.34269e+13 -2.73279e+08 1696.81 -4.69634e+13 7.70915e+07 -1122.68 3.72944e+13 3.94992e+07 14665.2 GPRESSAVG: 31000 3.34269e+13 -2.73279e+08 1698.31 -4.69634e+13 7.70915e+07 -1119.45 3.72944e+13 3.94992e+07 14661.9 TIMING: 31000 CPU: 1070.95, 0.0330937/step Wall: 1070.95, 0.0330937/step, 2.02239 hours remaining, 70275 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31000 7160.2066 12987.4890 5869.9242 87.5404 -31379.0708 99999999.9999 0.0000 0.0000 8409.8033 99999999.9999 300.2700 99999999.9999 99999999.9999 300.0676 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 PRESSURE: 31050 3.34269e+13 -2.73279e+08 1748.32 -4.69634e+13 7.70912e+07 -1040.41 3.72944e+13 3.94988e+07 13959.3 GPRESSURE: 31050 3.34269e+13 -2.73279e+08 1777.93 -4.69634e+13 7.70912e+07 -999.567 3.72944e+13 3.94987e+07 14019.4 PRESSAVG: 31050 3.34269e+13 -2.73279e+08 1917.38 -4.69634e+13 7.70918e+07 -1351.41 3.72944e+13 3.94994e+07 14282.7 GPRESSAVG: 31050 3.34269e+13 -2.73279e+08 1916.85 -4.69634e+13 7.70918e+07 -1359.08 3.72944e+13 3.94994e+07 14279.1 ENERGY: 31050 7206.5826 12994.7140 5816.0060 85.8191 -31372.6280 99999999.9999 0.0000 0.0000 8425.7793 99999999.9999 300.8404 99999999.9999 99999999.9999 299.3554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31100 3.34269e+13 -2.73278e+08 2234.53 -4.69634e+13 7.70908e+07 -664.172 3.72944e+13 3.94993e+07 14877.7 GPRESSURE: 31100 3.34269e+13 -2.73278e+08 2276.54 -4.69634e+13 7.70908e+07 -636.252 3.72944e+13 3.94992e+07 14860.8 PRESSAVG: 31100 3.34269e+13 -2.73278e+08 2125.45 -4.69634e+13 7.70916e+07 -1199.88 3.72944e+13 3.94991e+07 14357.4 GPRESSAVG: 31100 3.34269e+13 -2.73278e+08 2128.18 -4.69634e+13 7.70916e+07 -1194.38 3.72944e+13 3.94991e+07 14357.4 ENERGY: 31100 7228.2460 13086.2366 5843.4329 89.5949 -31401.2758 99999999.9999 0.0000 0.0000 8339.8056 99999999.9999 297.7708 99999999.9999 99999999.9999 299.6588 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31150 3.34269e+13 -2.73279e+08 1906.59 -4.69634e+13 7.70914e+07 -1475.62 3.72944e+13 3.94984e+07 14439.1 GPRESSURE: 31150 3.34269e+13 -2.73279e+08 1870.93 -4.69634e+13 7.70914e+07 -1481.44 3.72944e+13 3.94984e+07 14408.4 PRESSAVG: 31150 3.34269e+13 -2.73279e+08 1934.34 -4.69634e+13 7.70916e+07 -1311.53 3.72944e+13 3.9499e+07 14247.7 GPRESSAVG: 31150 3.34269e+13 -2.73279e+08 1932.4 -4.69634e+13 7.70916e+07 -1312.99 3.72944e+13 3.9499e+07 14240.1 ENERGY: 31150 7192.6823 12992.7327 5819.9313 93.1509 -31368.2401 99999999.9999 0.0000 0.0000 8482.2529 99999999.9999 302.8568 99999999.9999 99999999.9999 299.6641 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31200 3.34269e+13 -2.73278e+08 1698.62 -4.69634e+13 7.70914e+07 -1500.44 3.72944e+13 3.94984e+07 14338.5 GPRESSURE: 31200 3.34269e+13 -2.73278e+08 1719.16 -4.69634e+13 7.70914e+07 -1540.77 3.72944e+13 3.94983e+07 14339.6 PRESSAVG: 31200 3.34269e+13 -2.73278e+08 2053.27 -4.69634e+13 7.70914e+07 -1371.9 3.72944e+13 3.9499e+07 14015.3 GPRESSAVG: 31200 3.34269e+13 -2.73278e+08 2056.17 -4.69634e+13 7.70914e+07 -1370.51 3.72944e+13 3.9499e+07 14012.5 ENERGY: 31200 7205.4067 13095.9813 5858.7235 90.1297 -31351.4248 99999999.9999 0.0000 0.0000 8449.8868 99999999.9999 301.7012 99999999.9999 99999999.9999 301.1714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31250 3.34269e+13 -2.73278e+08 2143.35 -4.69634e+13 7.7092e+07 -1389.88 3.72944e+13 3.94999e+07 13326.5 GPRESSURE: 31250 3.34269e+13 -2.73278e+08 2133.77 -4.69634e+13 7.7092e+07 -1396.25 3.72944e+13 3.94999e+07 13387.7 PRESSAVG: 31250 3.34269e+13 -2.73278e+08 1684.28 -4.69634e+13 7.70917e+07 -1291.55 3.72944e+13 3.94995e+07 14730.8 GPRESSAVG: 31250 3.34269e+13 -2.73278e+08 1682.66 -4.69634e+13 7.70917e+07 -1294.88 3.72944e+13 3.94995e+07 14730.3 ENERGY: 31250 7254.3643 13036.0617 5841.9475 91.4213 -31383.2967 99999999.9999 0.0000 0.0000 8460.5569 99999999.9999 302.0822 99999999.9999 99999999.9999 300.3431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31300 3.34269e+13 -2.73278e+08 1911.46 -4.69634e+13 7.70914e+07 -1467.24 3.72944e+13 3.94998e+07 14325.9 GPRESSURE: 31300 3.34269e+13 -2.73278e+08 1943.18 -4.69634e+13 7.70914e+07 -1425.88 3.72944e+13 3.94998e+07 14338 PRESSAVG: 31300 3.34269e+13 -2.73278e+08 1897.39 -4.69634e+13 7.70918e+07 -1296.52 3.72944e+13 3.94994e+07 14150.4 GPRESSAVG: 31300 3.34269e+13 -2.73278e+08 1897.59 -4.69634e+13 7.70918e+07 -1294.69 3.72944e+13 3.94994e+07 14145.9 ENERGY: 31300 7193.7162 13104.6359 5866.8431 104.7533 -31369.5374 99999999.9999 0.0000 0.0000 8401.9053 99999999.9999 299.9880 99999999.9999 99999999.9999 301.2124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31350 3.34269e+13 -2.73279e+08 1044.64 -4.69634e+13 7.70917e+07 -1678.41 3.72944e+13 3.94991e+07 13750.6 GPRESSURE: 31350 3.34269e+13 -2.73279e+08 1011.41 -4.69634e+13 7.70917e+07 -1735.22 3.72944e+13 3.9499e+07 13779 PRESSAVG: 31350 3.34269e+13 -2.73279e+08 2051.44 -4.69634e+13 7.70914e+07 -1327.68 3.72944e+13 3.94991e+07 14118.9 GPRESSAVG: 31350 3.34269e+13 -2.73279e+08 2048.16 -4.69634e+13 7.70914e+07 -1330.87 3.72944e+13 3.94991e+07 14115.2 ENERGY: 31350 7203.1167 13073.6873 5831.6642 96.2735 -31377.4165 99999999.9999 0.0000 0.0000 8362.7764 99999999.9999 298.5909 99999999.9999 99999999.9999 300.8068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31400 3.34269e+13 -2.73279e+08 1925.62 -4.69634e+13 7.70923e+07 -1133.23 3.72944e+13 3.9499e+07 15190.2 GPRESSURE: 31400 3.34269e+13 -2.73279e+08 1873.49 -4.69634e+13 7.70923e+07 -1105.83 3.72944e+13 3.94989e+07 15182.5 PRESSAVG: 31400 3.34269e+13 -2.73279e+08 2054.35 -4.69634e+13 7.70915e+07 -1180.76 3.72944e+13 3.94991e+07 14058.6 GPRESSAVG: 31400 3.34269e+13 -2.73279e+08 2057.19 -4.69634e+13 7.70915e+07 -1179.54 3.72944e+13 3.94991e+07 14053.7 ENERGY: 31400 7165.2036 13018.9753 5824.2759 78.3023 -31396.9093 99999999.9999 0.0000 0.0000 8498.5735 99999999.9999 303.4395 99999999.9999 99999999.9999 300.6466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31450 3.34269e+13 -2.73279e+08 1903.82 -4.69634e+13 7.7092e+07 -1420.9 3.72944e+13 3.94982e+07 13922.9 GPRESSURE: 31450 3.34269e+13 -2.73279e+08 1919.19 -4.69634e+13 7.70919e+07 -1407.98 3.72944e+13 3.94982e+07 13933.4 PRESSAVG: 31450 3.34269e+13 -2.73279e+08 2015.93 -4.69634e+13 7.70917e+07 -1442.29 3.72944e+13 3.94989e+07 14538 GPRESSAVG: 31450 3.34269e+13 -2.73279e+08 2014.96 -4.69634e+13 7.70917e+07 -1443.55 3.72944e+13 3.94989e+07 14534.2 ENERGY: 31450 7222.0676 12996.0806 5806.1531 86.0911 -31384.3704 99999999.9999 0.0000 0.0000 8437.4297 99999999.9999 301.2564 99999999.9999 99999999.9999 300.4364 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31500 3.34269e+13 -2.73278e+08 1435.75 -4.69634e+13 7.70916e+07 -1595.91 3.72944e+13 3.94998e+07 13830.7 GPRESSURE: 31500 3.34269e+13 -2.73278e+08 1408.74 -4.69634e+13 7.70915e+07 -1565.35 3.72944e+13 3.94999e+07 13854.8 PRESSAVG: 31500 3.34269e+13 -2.73278e+08 1838.32 -4.69634e+13 7.70916e+07 -1251.02 3.72944e+13 3.94997e+07 14289.3 GPRESSAVG: 31500 3.34269e+13 -2.73278e+08 1840.12 -4.69634e+13 7.70916e+07 -1250.98 3.72944e+13 3.94997e+07 14287.3 TIMING: 31500 CPU: 1087.47, 0.0330362/step Wall: 1087.47, 0.0330362/step, 2.01429 hours remaining, 70033 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31500 7174.9135 13013.7813 5869.3934 103.8514 -31375.6227 99999999.9999 0.0000 0.0000 8450.2366 99999999.9999 301.7137 99999999.9999 99999999.9999 301.4646 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31550 3.34269e+13 -2.73279e+08 1334.23 -4.69634e+13 7.70913e+07 -1302.18 3.72944e+13 3.94993e+07 13238.7 GPRESSURE: 31550 3.34269e+13 -2.73278e+08 1333.31 -4.69634e+13 7.70913e+07 -1320.09 3.72944e+13 3.94991e+07 13170.5 PRESSAVG: 31550 3.34269e+13 -2.73279e+08 1712.53 -4.69634e+13 7.70915e+07 -1346 3.72944e+13 3.94989e+07 14206.1 GPRESSAVG: 31550 3.34269e+13 -2.73279e+08 1713.08 -4.69634e+13 7.70915e+07 -1347.31 3.72944e+13 3.94989e+07 14205.2 ENERGY: 31550 7243.1516 13124.1701 5868.5301 89.4229 -31409.4567 99999999.9999 0.0000 0.0000 8380.6935 99999999.9999 299.2307 99999999.9999 99999999.9999 302.1580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31600 3.34269e+13 -2.73278e+08 1533.64 -4.69634e+13 7.70919e+07 -1593.22 3.72944e+13 3.9499e+07 14625.9 GPRESSURE: 31600 3.34269e+13 -2.73278e+08 1530.27 -4.69634e+13 7.70919e+07 -1547.31 3.72944e+13 3.94989e+07 14637.8 PRESSAVG: 31600 3.34269e+13 -2.73279e+08 1932 -4.69634e+13 7.70915e+07 -1238.28 3.72944e+13 3.94989e+07 14412.2 GPRESSAVG: 31600 3.34269e+13 -2.73279e+08 1931.13 -4.69634e+13 7.70915e+07 -1234.61 3.72944e+13 3.94989e+07 14407.1 ENERGY: 31600 7254.8734 13138.6636 5888.6284 88.0592 -31417.9077 99999999.9999 0.0000 0.0000 8382.1008 99999999.9999 299.2809 99999999.9999 99999999.9999 301.6408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31650 3.34269e+13 -2.73278e+08 2126.24 -4.69634e+13 7.70911e+07 -1063.72 3.72944e+13 3.94998e+07 14923.2 GPRESSURE: 31650 3.34269e+13 -2.73278e+08 2144.87 -4.69634e+13 7.70911e+07 -1113.04 3.72944e+13 3.94998e+07 14845.5 PRESSAVG: 31650 3.34269e+13 -2.73278e+08 1793.46 -4.69634e+13 7.70921e+07 -1017.11 3.72944e+13 3.94997e+07 13981.6 GPRESSAVG: 31650 3.34269e+13 -2.73278e+08 1792.49 -4.69634e+13 7.70921e+07 -1018.08 3.72944e+13 3.94997e+07 13979 ENERGY: 31650 7162.1859 12969.7627 5826.3565 87.7087 -31388.8117 99999999.9999 0.0000 0.0000 8582.7720 99999999.9999 306.4458 99999999.9999 99999999.9999 301.7577 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31700 3.34269e+13 -2.73279e+08 1281.12 -4.69634e+13 7.70914e+07 -833.355 3.72944e+13 3.94984e+07 13692.3 GPRESSURE: 31700 3.34269e+13 -2.73279e+08 1280.82 -4.69634e+13 7.70913e+07 -802.454 3.72944e+13 3.94983e+07 13650.5 PRESSAVG: 31700 3.34269e+13 -2.73279e+08 1815.6 -4.69634e+13 7.70912e+07 -881.728 3.72944e+13 3.94996e+07 14547.4 GPRESSAVG: 31700 3.34269e+13 -2.73279e+08 1818.76 -4.69634e+13 7.70912e+07 -879.561 3.72944e+13 3.94996e+07 14539.1 ENERGY: 31700 7191.5379 13012.5911 5842.1363 91.8399 -31347.4874 99999999.9999 0.0000 0.0000 8423.0265 99999999.9999 300.7421 99999999.9999 99999999.9999 300.8425 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31750 3.34269e+13 -2.73279e+08 1991.44 -4.69634e+13 7.70909e+07 -1317.19 3.72944e+13 3.94984e+07 14432.2 GPRESSURE: 31750 3.34269e+13 -2.73279e+08 1996.52 -4.69634e+13 7.7091e+07 -1255.51 3.72944e+13 3.94984e+07 14512.8 PRESSAVG: 31750 3.34269e+13 -2.73279e+08 2125.29 -4.69634e+13 7.70914e+07 -1311.33 3.72944e+13 3.94991e+07 14174.3 GPRESSAVG: 31750 3.34269e+13 -2.73279e+08 2124.35 -4.69634e+13 7.70914e+07 -1313.47 3.72944e+13 3.94991e+07 14178 ENERGY: 31750 7185.9288 13047.0433 5839.4268 83.5458 -31382.5711 99999999.9999 0.0000 0.0000 8415.3776 99999999.9999 300.4690 99999999.9999 99999999.9999 300.5743 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31800 3.34269e+13 -2.73278e+08 1408.51 -4.69634e+13 7.70911e+07 -1552.22 3.72944e+13 3.94999e+07 14155 GPRESSURE: 31800 3.34269e+13 -2.73278e+08 1392.51 -4.69634e+13 7.70911e+07 -1541.55 3.72944e+13 3.94998e+07 14170.5 PRESSAVG: 31800 3.34269e+13 -2.73278e+08 1975.42 -4.69634e+13 7.70916e+07 -1129 3.72944e+13 3.94995e+07 13981.5 GPRESSAVG: 31800 3.34269e+13 -2.73278e+08 1974.4 -4.69634e+13 7.70916e+07 -1132.22 3.72944e+13 3.94995e+07 13979.7 ENERGY: 31800 7189.7993 12990.8718 5856.3871 97.8077 -31413.7663 99999999.9999 0.0000 0.0000 8451.0444 99999999.9999 301.7425 99999999.9999 99999999.9999 301.1003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31850 3.34269e+13 -2.73278e+08 2283.66 -4.69634e+13 7.70913e+07 -1629.83 3.72944e+13 3.94985e+07 13624.1 GPRESSURE: 31850 3.34269e+13 -2.73278e+08 2302.82 -4.69634e+13 7.70913e+07 -1614.07 3.72944e+13 3.94985e+07 13593.5 PRESSAVG: 31850 3.34269e+13 -2.73279e+08 1889.61 -4.69634e+13 7.70917e+07 -1635.95 3.72944e+13 3.94993e+07 14224 GPRESSAVG: 31850 3.34269e+13 -2.73279e+08 1891.18 -4.69634e+13 7.70917e+07 -1633.05 3.72944e+13 3.94993e+07 14217.3 ENERGY: 31850 7184.2127 13061.9958 5853.0030 99.5264 -31379.6511 99999999.9999 0.0000 0.0000 8426.3742 99999999.9999 300.8617 99999999.9999 99999999.9999 299.8709 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31900 3.34269e+13 -2.73279e+08 1786.33 -4.69634e+13 7.70925e+07 -1492.01 3.72944e+13 3.95e+07 14728.2 GPRESSURE: 31900 3.34269e+13 -2.73279e+08 1766.12 -4.69634e+13 7.70924e+07 -1455.43 3.72944e+13 3.95001e+07 14767.6 PRESSAVG: 31900 3.34269e+13 -2.73279e+08 1886.39 -4.69634e+13 7.70914e+07 -1219.64 3.72944e+13 3.94993e+07 14488.4 GPRESSAVG: 31900 3.34269e+13 -2.73279e+08 1882.93 -4.69634e+13 7.70914e+07 -1218.7 3.72944e+13 3.94993e+07 14480.6 ENERGY: 31900 7272.6671 13009.1916 5892.1321 92.8842 -31405.7796 99999999.9999 0.0000 0.0000 8428.9307 99999999.9999 300.9530 99999999.9999 99999999.9999 301.7611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 31950 3.34269e+13 -2.73279e+08 1749.81 -4.69634e+13 7.70925e+07 -1010.11 3.72944e+13 3.94992e+07 13683.6 GPRESSURE: 31950 3.34269e+13 -2.73279e+08 1651.98 -4.69634e+13 7.70925e+07 -1041.42 3.72944e+13 3.94992e+07 13710.2 PRESSAVG: 31950 3.34269e+13 -2.73279e+08 1965.73 -4.69634e+13 7.70914e+07 -953.286 3.72944e+13 3.94992e+07 13927.3 GPRESSAVG: 31950 3.34269e+13 -2.73279e+08 1965.12 -4.69634e+13 7.70914e+07 -955.405 3.72944e+13 3.94992e+07 13929.6 ENERGY: 31950 7169.1942 13013.5903 5900.0952 88.6678 -31397.0787 99999999.9999 0.0000 0.0000 8455.1567 99999999.9999 301.8893 99999999.9999 99999999.9999 300.2457 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32000 3.34269e+13 -2.73279e+08 2097.25 -4.69634e+13 7.70916e+07 -1097.91 3.72944e+13 3.94991e+07 14549.5 GPRESSURE: 32000 3.34269e+13 -2.73279e+08 2074.64 -4.69634e+13 7.70916e+07 -1073.76 3.72944e+13 3.94991e+07 14566.1 PRESSAVG: 32000 3.34269e+13 -2.73279e+08 1793.94 -4.69634e+13 7.70915e+07 -939.314 3.72944e+13 3.94998e+07 14560.3 GPRESSAVG: 32000 3.34269e+13 -2.73279e+08 1790.41 -4.69634e+13 7.70915e+07 -943.858 3.72944e+13 3.94998e+07 14555.1 TIMING: 32000 CPU: 1103.99, 0.0330494/step Wall: 1103.99, 0.0330494/step, 2.01051 hours remaining, 70268 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 7227.7210 13082.2389 5829.0572 89.5415 -31373.7438 99999999.9999 0.0000 0.0000 8417.4844 99999999.9999 300.5443 99999999.9999 99999999.9999 299.8790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 PRESSURE: 32050 3.34269e+13 -2.73279e+08 1662.45 -4.69634e+13 7.70906e+07 -1985.08 3.72944e+13 3.94997e+07 13422.4 GPRESSURE: 32050 3.34269e+13 -2.73279e+08 1709.07 -4.69634e+13 7.70906e+07 -2003.48 3.72944e+13 3.94996e+07 13484.8 PRESSAVG: 32050 3.34269e+13 -2.73278e+08 2013.23 -4.69634e+13 7.70913e+07 -1338.64 3.72944e+13 3.94991e+07 14163.9 GPRESSAVG: 32050 3.34269e+13 -2.73278e+08 2018.02 -4.69634e+13 7.70913e+07 -1337.32 3.72944e+13 3.94991e+07 14161.2 ENERGY: 32050 7268.2432 13095.8574 5866.3645 78.6563 -31418.9982 99999999.9999 0.0000 0.0000 8380.4356 99999999.9999 299.2214 99999999.9999 99999999.9999 300.7119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32100 3.34269e+13 -2.7328e+08 1672.05 -4.69634e+13 7.70915e+07 -1389.42 3.72944e+13 3.94987e+07 14196.8 GPRESSURE: 32100 3.34269e+13 -2.7328e+08 1724.72 -4.69634e+13 7.70914e+07 -1397.32 3.72944e+13 3.94987e+07 14186.9 PRESSAVG: 32100 3.34269e+13 -2.73279e+08 1850.51 -4.69634e+13 7.70918e+07 -1612.86 3.72944e+13 3.94997e+07 14322 GPRESSAVG: 32100 3.34269e+13 -2.73279e+08 1850.1 -4.69634e+13 7.70918e+07 -1612.56 3.72944e+13 3.94997e+07 14318 ENERGY: 32100 7203.8317 13098.1147 5893.7014 92.5559 -31404.3706 99999999.9999 0.0000 0.0000 8354.2105 99999999.9999 298.2851 99999999.9999 99999999.9999 299.1148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32150 3.34269e+13 -2.73279e+08 1650.32 -4.69634e+13 7.70911e+07 -983.727 3.72944e+13 3.94987e+07 14003.8 GPRESSURE: 32150 3.34269e+13 -2.73279e+08 1631.55 -4.69634e+13 7.7091e+07 -942.679 3.72944e+13 3.94987e+07 14031.9 PRESSAVG: 32150 3.34269e+13 -2.73279e+08 1860.79 -4.69634e+13 7.70918e+07 -1080.32 3.72944e+13 3.94987e+07 14235.4 GPRESSAVG: 32150 3.34269e+13 -2.73279e+08 1857.74 -4.69634e+13 7.70918e+07 -1079.04 3.72944e+13 3.94987e+07 14233.9 ENERGY: 32150 7174.8563 13072.7522 5855.1678 93.2594 -31375.5520 99999999.9999 0.0000 0.0000 8458.7635 99999999.9999 302.0181 99999999.9999 99999999.9999 300.4923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32200 3.34269e+13 -2.73278e+08 2102.7 -4.69634e+13 7.70911e+07 -1287.8 3.72944e+13 3.94997e+07 14035.9 GPRESSURE: 32200 3.34269e+13 -2.73278e+08 2171.35 -4.69634e+13 7.70912e+07 -1321.14 3.72944e+13 3.94996e+07 14012 PRESSAVG: 32200 3.34269e+13 -2.73278e+08 1756.51 -4.69634e+13 7.70916e+07 -1303.03 3.72944e+13 3.94996e+07 14449.3 GPRESSAVG: 32200 3.34269e+13 -2.73278e+08 1760.15 -4.69634e+13 7.70916e+07 -1302.31 3.72944e+13 3.94996e+07 14442.3 ENERGY: 32200 7216.4964 13002.5465 5834.2950 91.7489 -31381.4272 99999999.9999 0.0000 0.0000 8435.9276 99999999.9999 301.2028 99999999.9999 99999999.9999 300.3524 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32250 3.34269e+13 -2.73278e+08 2571.16 -4.69634e+13 7.7092e+07 -1484.62 3.72944e+13 3.95002e+07 14577.9 GPRESSURE: 32250 3.34269e+13 -2.73278e+08 2565.29 -4.69634e+13 7.70919e+07 -1450.12 3.72944e+13 3.95002e+07 14594 PRESSAVG: 32250 3.34269e+13 -2.73279e+08 1975.76 -4.69634e+13 7.70914e+07 -1357.6 3.72944e+13 3.94989e+07 14194.3 GPRESSAVG: 32250 3.34269e+13 -2.73279e+08 1977.19 -4.69634e+13 7.70914e+07 -1358.02 3.72944e+13 3.94989e+07 14191.9 ENERGY: 32250 7148.2766 13029.9209 5866.1336 98.8264 -31352.1346 99999999.9999 0.0000 0.0000 8380.4862 99999999.9999 299.2232 99999999.9999 99999999.9999 300.8596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32300 3.34269e+13 -2.73279e+08 1073.8 -4.69634e+13 7.70913e+07 -1178.93 3.72944e+13 3.94991e+07 14999.4 GPRESSURE: 32300 3.34269e+13 -2.73279e+08 1069.54 -4.69634e+13 7.70914e+07 -1085.2 3.72944e+13 3.94989e+07 14982.1 PRESSAVG: 32300 3.34269e+13 -2.73278e+08 1985.26 -4.69634e+13 7.70914e+07 -1157.61 3.72944e+13 3.94992e+07 14523.7 GPRESSAVG: 32300 3.34269e+13 -2.73278e+08 1982.69 -4.69634e+13 7.70914e+07 -1160.83 3.72944e+13 3.94992e+07 14520.2 ENERGY: 32300 7188.3421 12954.8666 5858.5005 96.6252 -31369.1846 99999999.9999 0.0000 0.0000 8464.0390 99999999.9999 302.2065 99999999.9999 99999999.9999 299.6840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32350 3.34269e+13 -2.73278e+08 1746.36 -4.69634e+13 7.70902e+07 -781.92 3.72944e+13 3.94981e+07 13658.2 GPRESSURE: 32350 3.34269e+13 -2.73278e+08 1809.25 -4.69634e+13 7.70902e+07 -769.2 3.72944e+13 3.9498e+07 13655.7 PRESSAVG: 32350 3.34269e+13 -2.73279e+08 1628.34 -4.69634e+13 7.70917e+07 -1360.67 3.72944e+13 3.94995e+07 14279 GPRESSAVG: 32350 3.34269e+13 -2.73279e+08 1625.7 -4.69634e+13 7.70917e+07 -1360.72 3.72944e+13 3.94995e+07 14275.8 ENERGY: 32350 7186.8516 13033.7271 5840.3472 96.4074 -31386.1124 99999999.9999 0.0000 0.0000 8447.8450 99999999.9999 301.6283 99999999.9999 99999999.9999 299.9298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1143.23 LOAD: AVG 2.98307 MAX 3.18772 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.961429 LDB: TIME 1143.23 LOAD: AVG 2.98307 MAX 3.04229 PROXIES: TOTAL 456 MAXPE 14 MAXPATCH 8 Refine 0.961429 PRESSURE: 32400 3.34269e+13 -2.73277e+08 1787.77 -4.69634e+13 7.70906e+07 -1654.45 3.72944e+13 3.95008e+07 14642.3 GPRESSURE: 32400 3.34269e+13 -2.73277e+08 1729.47 -4.69634e+13 7.70906e+07 -1661.91 3.72944e+13 3.95008e+07 14671 PRESSAVG: 32400 3.34269e+13 -2.73279e+08 2040.36 -4.69634e+13 7.70916e+07 -1226.05 3.72944e+13 3.94993e+07 14050.8 GPRESSAVG: 32400 3.34269e+13 -2.73279e+08 2043.28 -4.69634e+13 7.70916e+07 -1226.2 3.72944e+13 3.94992e+07 14050.3 ENERGY: 32400 7222.2116 13030.6518 5849.1062 97.5723 -31389.8834 99999999.9999 0.0000 0.0000 8470.8911 99999999.9999 302.4511 99999999.9999 99999999.9999 300.6049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32450 3.34269e+13 -2.73279e+08 1873.27 -4.69634e+13 7.70918e+07 -1166.06 3.72944e+13 3.94999e+07 14244.3 GPRESSURE: 32450 3.34269e+13 -2.73279e+08 1763.49 -4.69634e+13 7.70918e+07 -1163.66 3.72944e+13 3.94998e+07 14173 PRESSAVG: 32450 3.34269e+13 -2.73278e+08 2033.82 -4.69634e+13 7.70915e+07 -1480.68 3.72944e+13 3.94993e+07 14103.4 GPRESSAVG: 32450 3.34269e+13 -2.73278e+08 2027.16 -4.69634e+13 7.70915e+07 -1481.26 3.72944e+13 3.94993e+07 14099.3 ENERGY: 32450 7190.1977 13150.6894 5831.5136 93.8347 -31403.8099 99999999.9999 0.0000 0.0000 8449.6202 99999999.9999 301.6917 99999999.9999 99999999.9999 301.2375 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32500 3.34269e+13 -2.73279e+08 1682.82 -4.69634e+13 7.70912e+07 -1415.82 3.72944e+13 3.94993e+07 15084 GPRESSURE: 32500 3.34269e+13 -2.73279e+08 1682.82 -4.69634e+13 7.70913e+07 -1360.12 3.72944e+13 3.94992e+07 15017.7 PRESSAVG: 32500 3.34269e+13 -2.73279e+08 1769.41 -4.69634e+13 7.70917e+07 -1027.11 3.72944e+13 3.94994e+07 14379.9 GPRESSAVG: 32500 3.34269e+13 -2.73279e+08 1773.28 -4.69634e+13 7.70917e+07 -1027.81 3.72944e+13 3.94994e+07 14373 TIMING: 32500 CPU: 1120.58, 0.0331683/step Wall: 1120.58, 0.0331683/step, 2.01313 hours remaining, 70086 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32500 7244.9335 12976.7789 5849.4270 79.9273 -31384.4413 99999999.9999 0.0000 0.0000 8425.1204 99999999.9999 300.8169 99999999.9999 99999999.9999 301.2276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32550 3.34269e+13 -2.73279e+08 1958.26 -4.69634e+13 7.70914e+07 -1570.41 3.72944e+13 3.94983e+07 12795.4 GPRESSURE: 32550 3.34269e+13 -2.73279e+08 1948.37 -4.69634e+13 7.70915e+07 -1576.42 3.72944e+13 3.94983e+07 12808.9 PRESSAVG: 32550 3.34269e+13 -2.73279e+08 1867.59 -4.69634e+13 7.70914e+07 -1398.49 3.72944e+13 3.94989e+07 14340.8 GPRESSAVG: 32550 3.34269e+13 -2.73279e+08 1866.03 -4.69634e+13 7.70914e+07 -1395.46 3.72944e+13 3.94989e+07 14341 ENERGY: 32550 7201.5897 12974.6761 5778.8225 83.5302 -31387.4712 99999999.9999 0.0000 0.0000 8531.6705 99999999.9999 304.6212 99999999.9999 99999999.9999 301.1380 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32600 3.34269e+13 -2.7328e+08 1778.2 -4.69634e+13 7.70919e+07 -428.224 3.72944e+13 3.94982e+07 15049.8 GPRESSURE: 32600 3.34269e+13 -2.7328e+08 1788.31 -4.69634e+13 7.70919e+07 -366.414 3.72944e+13 3.94981e+07 15006.7 PRESSAVG: 32600 3.34269e+13 -2.73279e+08 2099.47 -4.69634e+13 7.70916e+07 -1002.61 3.72944e+13 3.94993e+07 14063.7 GPRESSAVG: 32600 3.34269e+13 -2.73279e+08 2098.57 -4.69634e+13 7.70916e+07 -1004.02 3.72944e+13 3.94993e+07 14058.1 ENERGY: 32600 7215.8796 13061.7418 5853.4544 84.4073 -31385.1943 99999999.9999 0.0000 0.0000 8417.9348 99999999.9999 300.5603 99999999.9999 99999999.9999 301.6232 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32650 3.34269e+13 -2.73279e+08 2334.17 -4.69634e+13 7.70926e+07 -1077.75 3.72944e+13 3.94988e+07 13295.5 GPRESSURE: 32650 3.34269e+13 -2.73279e+08 2375.05 -4.69634e+13 7.70925e+07 -1113.94 3.72944e+13 3.94988e+07 13357.8 PRESSAVG: 32650 3.34269e+13 -2.73279e+08 1995.24 -4.69634e+13 7.70914e+07 -1504.73 3.72944e+13 3.94992e+07 14471.4 GPRESSAVG: 32650 3.34269e+13 -2.73279e+08 1994.81 -4.69634e+13 7.70914e+07 -1502.13 3.72944e+13 3.94992e+07 14467.5 ENERGY: 32650 7152.7059 13129.6479 5860.1391 96.3244 -31411.9790 99999999.9999 0.0000 0.0000 8359.8578 99999999.9999 298.4867 99999999.9999 99999999.9999 303.0359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32700 3.34269e+13 -2.73279e+08 2218.5 -4.69634e+13 7.70921e+07 -1762.4 3.72944e+13 3.94984e+07 14512.5 GPRESSURE: 32700 3.34269e+13 -2.73279e+08 2184.12 -4.69634e+13 7.70921e+07 -1786.37 3.72944e+13 3.94983e+07 14442.7 PRESSAVG: 32700 3.34269e+13 -2.73279e+08 1856.82 -4.69634e+13 7.70915e+07 -1120.55 3.72944e+13 3.94992e+07 14273.3 GPRESSAVG: 32700 3.34269e+13 -2.73279e+08 1855.4 -4.69634e+13 7.70915e+07 -1120.71 3.72944e+13 3.94992e+07 14272.6 ENERGY: 32700 7218.4089 13083.6169 5877.2546 95.1575 -31406.6225 99999999.9999 0.0000 0.0000 8389.3606 99999999.9999 299.5401 99999999.9999 99999999.9999 300.8715 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32750 3.34269e+13 -2.73279e+08 1175.42 -4.69634e+13 7.7091e+07 -1655.23 3.72944e+13 3.95005e+07 14443 GPRESSURE: 32750 3.34269e+13 -2.73279e+08 1183.74 -4.69634e+13 7.7091e+07 -1649.92 3.72944e+13 3.95004e+07 14429.7 PRESSAVG: 32750 3.34269e+13 -2.73279e+08 1994.35 -4.69634e+13 7.70914e+07 -1545.29 3.72944e+13 3.94994e+07 13974.7 GPRESSAVG: 32750 3.34269e+13 -2.73279e+08 1994.19 -4.69634e+13 7.70914e+07 -1542.42 3.72944e+13 3.94994e+07 13966.4 ENERGY: 32750 7254.6825 13039.4039 5839.9265 91.9330 -31357.0801 99999999.9999 0.0000 0.0000 8421.0579 99999999.9999 300.6719 99999999.9999 99999999.9999 300.8088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32800 3.34269e+13 -2.73279e+08 2555.52 -4.69634e+13 7.70911e+07 -1594.1 3.72944e+13 3.94998e+07 14309 GPRESSURE: 32800 3.34269e+13 -2.73279e+08 2513.27 -4.69634e+13 7.70911e+07 -1678.85 3.72944e+13 3.94998e+07 14348.5 PRESSAVG: 32800 3.34269e+13 -2.73278e+08 1718.67 -4.69634e+13 7.70912e+07 -1319.7 3.72944e+13 3.94994e+07 14665.7 GPRESSAVG: 32800 3.34269e+13 -2.73278e+08 1718.34 -4.69634e+13 7.70912e+07 -1322.96 3.72944e+13 3.94994e+07 14664.1 ENERGY: 32800 7256.8241 12982.3982 5853.0190 92.6531 -31358.6926 99999999.9999 0.0000 0.0000 8460.7906 99999999.9999 302.0905 99999999.9999 99999999.9999 301.7150 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32850 3.34269e+13 -2.73278e+08 1844.8 -4.69634e+13 7.70906e+07 -568.983 3.72944e+13 3.95003e+07 14387.8 GPRESSURE: 32850 3.34269e+13 -2.73278e+08 1845.09 -4.69634e+13 7.70906e+07 -535.465 3.72944e+13 3.95003e+07 14334.4 PRESSAVG: 32850 3.34269e+13 -2.73279e+08 1844.26 -4.69634e+13 7.70913e+07 -1371.36 3.72944e+13 3.94993e+07 14059.7 GPRESSAVG: 32850 3.34269e+13 -2.73279e+08 1845.36 -4.69634e+13 7.70913e+07 -1372.23 3.72944e+13 3.94993e+07 14055.2 ENERGY: 32850 7289.9140 13068.9343 5858.1963 92.3763 -31413.6796 99999999.9999 0.0000 0.0000 8359.6299 99999999.9999 298.4786 99999999.9999 99999999.9999 301.4601 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32900 3.34269e+13 -2.73278e+08 1681.08 -4.69634e+13 7.70911e+07 -712.176 3.72944e+13 3.94999e+07 12721.2 GPRESSURE: 32900 3.34269e+13 -2.73279e+08 1691.22 -4.69634e+13 7.70911e+07 -693.814 3.72944e+13 3.94999e+07 12700.7 PRESSAVG: 32900 3.34269e+13 -2.73278e+08 2023.85 -4.69634e+13 7.70914e+07 -1093.91 3.72944e+13 3.94992e+07 14377.5 GPRESSAVG: 32900 3.34269e+13 -2.73278e+08 2022.37 -4.69634e+13 7.70914e+07 -1090.87 3.72944e+13 3.94992e+07 14369.4 ENERGY: 32900 7182.6249 13079.8890 5866.9565 101.0784 -31391.4582 99999999.9999 0.0000 0.0000 8453.7983 99999999.9999 301.8408 99999999.9999 99999999.9999 301.1213 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 32950 3.34269e+13 -2.73279e+08 1446.52 -4.69634e+13 7.70923e+07 -923.081 3.72944e+13 3.94991e+07 14723.6 GPRESSURE: 32950 3.34269e+13 -2.73278e+08 1475.15 -4.69634e+13 7.70923e+07 -902.889 3.72944e+13 3.94991e+07 14776.2 PRESSAVG: 32950 3.34269e+13 -2.73279e+08 1848.57 -4.69634e+13 7.70918e+07 -1168.91 3.72944e+13 3.94998e+07 14155.3 GPRESSAVG: 32950 3.34269e+13 -2.73279e+08 1851.27 -4.69634e+13 7.70918e+07 -1169.45 3.72944e+13 3.94998e+07 14156.8 ENERGY: 32950 7155.0213 13043.2397 5826.3508 94.6516 -31385.7391 99999999.9999 0.0000 0.0000 8531.5735 99999999.9999 304.6178 99999999.9999 99999999.9999 302.8164 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33000 3.34269e+13 -2.73279e+08 2252.82 -4.69634e+13 7.70909e+07 -1427.99 3.72944e+13 3.94989e+07 13728.7 GPRESSURE: 33000 3.34269e+13 -2.73279e+08 2241.27 -4.69634e+13 7.70909e+07 -1494.77 3.72944e+13 3.9499e+07 13717.3 PRESSAVG: 33000 3.34269e+13 -2.73279e+08 1934.27 -4.69634e+13 7.70915e+07 -1404.12 3.72944e+13 3.94993e+07 14430.5 GPRESSAVG: 33000 3.34269e+13 -2.73279e+08 1935.41 -4.69634e+13 7.70915e+07 -1404.61 3.72944e+13 3.94993e+07 14427.4 TIMING: 33000 CPU: 1137.1, 0.0330391/step Wall: 1137.1, 0.0330391/step, 2.0007 hours remaining, 70306 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33000 7214.8986 13167.5299 5864.2882 93.9435 -31402.2324 99999999.9999 0.0000 0.0000 8380.8585 99999999.9999 299.2365 99999999.9999 99999999.9999 302.8635 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 PRESSURE: 33050 3.34269e+13 -2.7328e+08 2191.54 -4.69634e+13 7.7092e+07 -1095.91 3.72944e+13 3.94993e+07 15293.6 GPRESSURE: 33050 3.34269e+13 -2.73279e+08 2190.55 -4.69634e+13 7.70921e+07 -1150.58 3.72944e+13 3.94993e+07 15327.1 PRESSAVG: 33050 3.34269e+13 -2.73278e+08 1692.24 -4.69634e+13 7.70915e+07 -1284.94 3.72944e+13 3.94992e+07 14431.6 GPRESSAVG: 33050 3.34269e+13 -2.73278e+08 1690.5 -4.69634e+13 7.70914e+07 -1286.76 3.72944e+13 3.94992e+07 14429.9 ENERGY: 33050 7237.2851 13047.2578 5893.8072 97.7690 -31419.1107 99999999.9999 0.0000 0.0000 8427.8922 99999999.9999 300.9159 99999999.9999 99999999.9999 301.1640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33100 3.34269e+13 -2.73279e+08 1796.6 -4.69634e+13 7.70926e+07 -1457.27 3.72944e+13 3.94987e+07 15273.1 GPRESSURE: 33100 3.34269e+13 -2.73279e+08 1810.04 -4.69634e+13 7.70926e+07 -1440.86 3.72944e+13 3.94988e+07 15253.9 PRESSAVG: 33100 3.34269e+13 -2.73279e+08 2022.96 -4.69634e+13 7.70914e+07 -1334.34 3.72944e+13 3.94994e+07 14330.6 GPRESSAVG: 33100 3.34269e+13 -2.73279e+08 2027.18 -4.69634e+13 7.70914e+07 -1331.27 3.72944e+13 3.94994e+07 14325.1 ENERGY: 33100 7270.5003 12996.7402 5852.5144 90.9798 -31377.6213 99999999.9999 0.0000 0.0000 8518.9100 99999999.9999 304.1656 99999999.9999 99999999.9999 302.1020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33150 3.34269e+13 -2.7328e+08 2121.35 -4.69634e+13 7.70915e+07 -1211.47 3.72944e+13 3.94995e+07 14557.4 GPRESSURE: 33150 3.34269e+13 -2.7328e+08 2148.56 -4.69634e+13 7.70914e+07 -1279.01 3.72944e+13 3.94995e+07 14585.8 PRESSAVG: 33150 3.34269e+13 -2.73279e+08 1953.05 -4.69634e+13 7.70912e+07 -1383.46 3.72944e+13 3.94992e+07 14569 GPRESSAVG: 33150 3.34269e+13 -2.73279e+08 1949.72 -4.69634e+13 7.70912e+07 -1387.76 3.72944e+13 3.94992e+07 14566 ENERGY: 33150 7227.9396 13070.8312 5853.1917 93.9554 -31411.1348 99999999.9999 0.0000 0.0000 8399.7668 99999999.9999 299.9117 99999999.9999 99999999.9999 302.0053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33200 3.34269e+13 -2.73278e+08 1709.14 -4.69634e+13 7.7093e+07 -1539.18 3.72944e+13 3.94986e+07 13142.8 GPRESSURE: 33200 3.34269e+13 -2.73278e+08 1697.81 -4.69634e+13 7.70931e+07 -1485.2 3.72944e+13 3.94986e+07 13136.4 PRESSAVG: 33200 3.34269e+13 -2.73279e+08 2203.83 -4.69634e+13 7.70916e+07 -1312.33 3.72944e+13 3.94992e+07 14427.4 GPRESSAVG: 33200 3.34269e+13 -2.73279e+08 2204.3 -4.69634e+13 7.70916e+07 -1307.91 3.72944e+13 3.94992e+07 14423.6 ENERGY: 33200 7197.8655 13071.9562 5867.2501 91.2562 -31390.5075 99999999.9999 0.0000 0.0000 8400.1367 99999999.9999 299.9249 99999999.9999 99999999.9999 301.2452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33250 3.34269e+13 -2.73278e+08 1539.09 -4.69634e+13 7.70925e+07 -1539.98 3.72944e+13 3.94992e+07 14028 GPRESSURE: 33250 3.34269e+13 -2.73278e+08 1544.76 -4.69634e+13 7.70925e+07 -1512.66 3.72944e+13 3.94992e+07 14027.9 PRESSAVG: 33250 3.34269e+13 -2.73278e+08 1749.24 -4.69634e+13 7.7092e+07 -1432.7 3.72944e+13 3.94989e+07 14161.5 GPRESSAVG: 33250 3.34269e+13 -2.73278e+08 1751.26 -4.69634e+13 7.7092e+07 -1436.31 3.72944e+13 3.94989e+07 14159.2 ENERGY: 33250 7228.0695 12989.5694 5863.4982 94.9496 -31375.0878 99999999.9999 0.0000 0.0000 8443.5839 99999999.9999 301.4761 99999999.9999 99999999.9999 300.9685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33300 3.34269e+13 -2.73278e+08 1965.23 -4.69634e+13 7.70915e+07 -1555.32 3.72944e+13 3.94993e+07 14682.2 GPRESSURE: 33300 3.34269e+13 -2.73278e+08 1916.31 -4.69634e+13 7.70915e+07 -1538.13 3.72944e+13 3.94993e+07 14686.6 PRESSAVG: 33300 3.34269e+13 -2.73278e+08 1791.32 -4.69634e+13 7.70914e+07 -1232.16 3.72944e+13 3.94996e+07 14233.2 GPRESSAVG: 33300 3.34269e+13 -2.73278e+08 1788.53 -4.69634e+13 7.70914e+07 -1228.1 3.72944e+13 3.94996e+07 14231.2 ENERGY: 33300 7168.3038 13033.9084 5821.3615 93.8844 -31396.6945 99999999.9999 0.0000 0.0000 8505.4494 99999999.9999 303.6850 99999999.9999 99999999.9999 301.1773 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33350 3.34269e+13 -2.73279e+08 2110.76 -4.69634e+13 7.70904e+07 -860.235 3.72944e+13 3.95003e+07 14921.7 GPRESSURE: 33350 3.34269e+13 -2.73279e+08 2112.35 -4.69634e+13 7.70904e+07 -872.36 3.72944e+13 3.95003e+07 14859.9 PRESSAVG: 33350 3.34269e+13 -2.73279e+08 2135.94 -4.69634e+13 7.70914e+07 -1486.96 3.72944e+13 3.94995e+07 14137.6 GPRESSAVG: 33350 3.34269e+13 -2.73279e+08 2139.34 -4.69634e+13 7.70914e+07 -1488.6 3.72944e+13 3.94995e+07 14130.5 ENERGY: 33350 7258.0084 13080.3935 5910.4312 96.7736 -31409.9810 99999999.9999 0.0000 0.0000 8288.4702 99999999.9999 295.9378 99999999.9999 99999999.9999 300.2006 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33400 3.34269e+13 -2.73279e+08 2201.92 -4.69634e+13 7.7092e+07 -885.955 3.72944e+13 3.95001e+07 14321.3 GPRESSURE: 33400 3.34269e+13 -2.73279e+08 2099.63 -4.69634e+13 7.7092e+07 -823.498 3.72944e+13 3.95e+07 14255.1 PRESSAVG: 33400 3.34269e+13 -2.73279e+08 1878.32 -4.69634e+13 7.70911e+07 -989.642 3.72944e+13 3.94992e+07 14324.9 GPRESSAVG: 33400 3.34269e+13 -2.73279e+08 1877.52 -4.69634e+13 7.70911e+07 -986.734 3.72944e+13 3.94992e+07 14316.6 ENERGY: 33400 7205.1929 13032.1943 5850.6694 96.3088 -31381.1611 99999999.9999 0.0000 0.0000 8418.9220 99999999.9999 300.5956 99999999.9999 99999999.9999 299.9288 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33450 3.34269e+13 -2.73279e+08 1576.24 -4.69634e+13 7.70919e+07 -1824.31 3.72944e+13 3.94993e+07 13394.8 GPRESSURE: 33450 3.34269e+13 -2.73279e+08 1591.42 -4.69634e+13 7.70918e+07 -1784.06 3.72944e+13 3.94993e+07 13388.7 PRESSAVG: 33450 3.34269e+13 -2.73278e+08 1999.55 -4.69634e+13 7.70916e+07 -1385.37 3.72944e+13 3.94993e+07 14252.2 GPRESSAVG: 33450 3.34269e+13 -2.73278e+08 1998.11 -4.69634e+13 7.70916e+07 -1385.64 3.72944e+13 3.94993e+07 14250.8 ENERGY: 33450 7206.1512 12948.3465 5857.7045 98.0718 -31409.4945 99999999.9999 0.0000 0.0000 8481.6033 99999999.9999 302.8336 99999999.9999 99999999.9999 300.9665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33500 3.34269e+13 -2.73279e+08 1678.16 -4.69634e+13 7.7091e+07 -1836.65 3.72944e+13 3.9499e+07 13911.2 GPRESSURE: 33500 3.34269e+13 -2.73279e+08 1731.61 -4.69634e+13 7.7091e+07 -1810.83 3.72944e+13 3.94988e+07 13906.2 PRESSAVG: 33500 3.34269e+13 -2.73279e+08 1831.23 -4.69634e+13 7.70918e+07 -1257.77 3.72944e+13 3.94995e+07 14301.8 GPRESSAVG: 33500 3.34269e+13 -2.73279e+08 1832.21 -4.69634e+13 7.70918e+07 -1258.56 3.72944e+13 3.94995e+07 14297.5 TIMING: 33500 CPU: 1153.6, 0.0330055/step Wall: 1153.6, 0.0330055/step, 1.99408 hours remaining, 70123 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33500 7208.7372 12976.5804 5894.4609 84.6152 -31384.7372 99999999.9999 0.0000 0.0000 8409.6075 99999999.9999 300.2630 99999999.9999 99999999.9999 300.1680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33550 3.34269e+13 -2.73279e+08 1495.52 -4.69634e+13 7.70915e+07 -1083.44 3.72944e+13 3.94997e+07 14661.3 GPRESSURE: 33550 3.34269e+13 -2.73279e+08 1556.86 -4.69634e+13 7.70916e+07 -998.861 3.72944e+13 3.94997e+07 14684.4 PRESSAVG: 33550 3.34269e+13 -2.73279e+08 2006.55 -4.69634e+13 7.70917e+07 -1360.43 3.72944e+13 3.94993e+07 14329.8 GPRESSAVG: 33550 3.34269e+13 -2.73279e+08 2003.83 -4.69634e+13 7.70917e+07 -1361.26 3.72944e+13 3.94993e+07 14327 ENERGY: 33550 7249.5181 12970.1259 5766.3404 96.3226 -31354.6254 99999999.9999 0.0000 0.0000 8539.3979 99999999.9999 304.8972 99999999.9999 99999999.9999 301.5222 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33600 3.34269e+13 -2.73279e+08 1933.32 -4.69634e+13 7.70916e+07 -1237.49 3.72944e+13 3.94986e+07 13508.1 GPRESSURE: 33600 3.34269e+13 -2.73279e+08 1978.06 -4.69634e+13 7.70916e+07 -1250.08 3.72944e+13 3.94986e+07 13533.1 PRESSAVG: 33600 3.34269e+13 -2.73279e+08 1940.4 -4.69634e+13 7.70918e+07 -1140.77 3.72944e+13 3.94993e+07 14268.1 GPRESSAVG: 33600 3.34269e+13 -2.73279e+08 1943.36 -4.69634e+13 7.70917e+07 -1141.18 3.72944e+13 3.94993e+07 14266.8 ENERGY: 33600 7232.8160 13051.2307 5883.0401 91.8694 -31359.5393 99999999.9999 0.0000 0.0000 8338.1328 99999999.9999 297.7110 99999999.9999 99999999.9999 301.9604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33650 3.34269e+13 -2.73278e+08 2147.98 -4.69634e+13 7.70906e+07 -1353.85 3.72944e+13 3.95009e+07 14415.4 GPRESSURE: 33650 3.34269e+13 -2.73278e+08 2162.74 -4.69634e+13 7.70906e+07 -1278.36 3.72944e+13 3.95008e+07 14409.6 PRESSAVG: 33650 3.34269e+13 -2.73278e+08 1974.18 -4.69634e+13 7.70913e+07 -1336.4 3.72944e+13 3.94989e+07 14218.8 GPRESSAVG: 33650 3.34269e+13 -2.73278e+08 1969.33 -4.69634e+13 7.70913e+07 -1333.86 3.72944e+13 3.94989e+07 14212.7 ENERGY: 33650 7229.2516 13029.4022 5910.4822 95.4340 -31445.4144 99999999.9999 0.0000 0.0000 8471.9564 99999999.9999 302.4892 99999999.9999 99999999.9999 301.7656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33700 3.34269e+13 -2.73278e+08 899.599 -4.69634e+13 7.70906e+07 -1116.14 3.72944e+13 3.95002e+07 14094.6 GPRESSURE: 33700 3.34269e+13 -2.73278e+08 910.682 -4.69634e+13 7.70906e+07 -1127.1 3.72944e+13 3.95002e+07 14128 PRESSAVG: 33700 3.34269e+13 -2.73278e+08 1893.24 -4.69634e+13 7.70911e+07 -1192.86 3.72944e+13 3.95e+07 14369.9 GPRESSAVG: 33700 3.34269e+13 -2.73278e+08 1896.56 -4.69634e+13 7.70911e+07 -1194.5 3.72944e+13 3.95e+07 14364.4 ENERGY: 33700 7191.1278 13088.9534 5877.8007 99.5791 -31403.7339 99999999.9999 0.0000 0.0000 8425.3154 99999999.9999 300.8239 99999999.9999 99999999.9999 302.1653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33750 3.34269e+13 -2.73279e+08 1299.51 -4.69634e+13 7.70911e+07 -1108.81 3.72944e+13 3.95e+07 14375.6 GPRESSURE: 33750 3.34269e+13 -2.73279e+08 1318.84 -4.69634e+13 7.70911e+07 -1168.86 3.72944e+13 3.95001e+07 14431.9 PRESSAVG: 33750 3.34269e+13 -2.73279e+08 2020.95 -4.69634e+13 7.70917e+07 -1134.18 3.72944e+13 3.94991e+07 14165.4 GPRESSAVG: 33750 3.34269e+13 -2.73279e+08 2021.22 -4.69634e+13 7.70917e+07 -1133.27 3.72944e+13 3.94991e+07 14164.4 ENERGY: 33750 7238.4491 13023.7097 5867.1544 92.6603 -31421.6488 99999999.9999 0.0000 0.0000 8375.8845 99999999.9999 299.0589 99999999.9999 99999999.9999 300.7807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33800 3.34269e+13 -2.73278e+08 2822.1 -4.69634e+13 7.70909e+07 -1454.12 3.72944e+13 3.94991e+07 14795.4 GPRESSURE: 33800 3.34269e+13 -2.73278e+08 2800.26 -4.69634e+13 7.7091e+07 -1436.81 3.72944e+13 3.94991e+07 14764.8 PRESSAVG: 33800 3.34269e+13 -2.73279e+08 1947.71 -4.69634e+13 7.70918e+07 -1316.5 3.72944e+13 3.94993e+07 14500.3 GPRESSAVG: 33800 3.34269e+13 -2.73279e+08 1945.32 -4.69634e+13 7.70918e+07 -1323.15 3.72944e+13 3.94993e+07 14495.1 ENERGY: 33800 7209.7677 13028.2266 5830.5328 91.0689 -31439.6392 99999999.9999 0.0000 0.0000 8508.8062 99999999.9999 303.8049 99999999.9999 99999999.9999 301.9199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33850 3.34269e+13 -2.73278e+08 1595.24 -4.69634e+13 7.70916e+07 -1881.12 3.72944e+13 3.9499e+07 14588.2 GPRESSURE: 33850 3.34269e+13 -2.73278e+08 1634.81 -4.69634e+13 7.70916e+07 -1902.78 3.72944e+13 3.9499e+07 14629.1 PRESSAVG: 33850 3.34269e+13 -2.73278e+08 1770.48 -4.69634e+13 7.70914e+07 -1365.76 3.72944e+13 3.94996e+07 13962.8 GPRESSAVG: 33850 3.34269e+13 -2.73278e+08 1770.94 -4.69634e+13 7.70914e+07 -1360.94 3.72944e+13 3.94996e+07 13956.8 ENERGY: 33850 7202.8541 12964.7790 5856.1919 89.4999 -31433.0084 99999999.9999 0.0000 0.0000 8470.1032 99999999.9999 302.4230 99999999.9999 99999999.9999 302.0353 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33900 3.34269e+13 -2.73278e+08 1664.42 -4.69634e+13 7.70919e+07 -1275.63 3.72944e+13 3.94992e+07 13680.7 GPRESSURE: 33900 3.34269e+13 -2.73278e+08 1668.89 -4.69634e+13 7.70918e+07 -1275.09 3.72944e+13 3.94991e+07 13712.6 PRESSAVG: 33900 3.34269e+13 -2.73278e+08 1934.38 -4.69634e+13 7.70914e+07 -1293.63 3.72944e+13 3.94997e+07 14367.3 GPRESSAVG: 33900 3.34269e+13 -2.73278e+08 1937.04 -4.69634e+13 7.70914e+07 -1294.4 3.72944e+13 3.94997e+07 14366.4 ENERGY: 33900 7210.6830 13037.5039 5840.9441 83.2676 -31413.3228 99999999.9999 0.0000 0.0000 8413.3427 99999999.9999 300.3964 99999999.9999 99999999.9999 300.5637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 33950 3.34269e+13 -2.73279e+08 2398.67 -4.69634e+13 7.70925e+07 -1126.86 3.72944e+13 3.94986e+07 15163.2 GPRESSURE: 33950 3.34269e+13 -2.73279e+08 2428.78 -4.69634e+13 7.70926e+07 -1122.78 3.72944e+13 3.94985e+07 15135.5 PRESSAVG: 33950 3.34269e+13 -2.73278e+08 1605.29 -4.69634e+13 7.70915e+07 -1514.2 3.72944e+13 3.94992e+07 14394.2 GPRESSAVG: 33950 3.34269e+13 -2.73278e+08 1602.76 -4.69634e+13 7.70915e+07 -1511.69 3.72944e+13 3.94992e+07 14389.6 ENERGY: 33950 7233.4068 13029.7672 5862.0775 98.6288 -31387.1482 99999999.9999 0.0000 0.0000 8408.0057 99999999.9999 300.2058 99999999.9999 99999999.9999 300.4623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34000 3.34269e+13 -2.73279e+08 1912.85 -4.69634e+13 7.70911e+07 -1677.31 3.72944e+13 3.94999e+07 13396 GPRESSURE: 34000 3.34269e+13 -2.73279e+08 1894.87 -4.69634e+13 7.70911e+07 -1682.79 3.72944e+13 3.94999e+07 13421 PRESSAVG: 34000 3.34269e+13 -2.73279e+08 1874.95 -4.69634e+13 7.70914e+07 -1346.35 3.72944e+13 3.94992e+07 14296.3 GPRESSAVG: 34000 3.34269e+13 -2.73279e+08 1873.77 -4.69634e+13 7.70913e+07 -1349.85 3.72944e+13 3.94992e+07 14296.1 TIMING: 34000 CPU: 1170.12, 0.0330357/step Wall: 1170.12, 0.0330357/step, 1.99132 hours remaining, 70286 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 7205.9546 13012.2041 5891.9528 93.6869 -31363.7723 99999999.9999 0.0000 0.0000 8414.9108 99999999.9999 300.4524 99999999.9999 99999999.9999 301.8510 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34050 3.34269e+13 -2.73278e+08 2138.39 -4.69634e+13 7.70921e+07 -1939.47 3.72944e+13 3.95009e+07 13307.5 GPRESSURE: 34050 3.34269e+13 -2.73278e+08 2114.72 -4.69634e+13 7.70921e+07 -1922.5 3.72944e+13 3.95007e+07 13283.2 PRESSAVG: 34050 3.34269e+13 -2.73279e+08 1997.62 -4.69634e+13 7.70918e+07 -1330.56 3.72944e+13 3.94993e+07 14583.3 GPRESSAVG: 34050 3.34269e+13 -2.73279e+08 1997.65 -4.69634e+13 7.70918e+07 -1332.97 3.72944e+13 3.94993e+07 14576.1 ENERGY: 34050 7195.2094 12946.9203 5863.1041 91.8850 -31404.2002 99999999.9999 0.0000 0.0000 8464.8547 99999999.9999 302.2356 99999999.9999 99999999.9999 300.8982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34100 3.34269e+13 -2.73278e+08 2235.44 -4.69634e+13 7.70908e+07 -1298.32 3.72944e+13 3.94995e+07 14652.2 GPRESSURE: 34100 3.34269e+13 -2.73278e+08 2205.08 -4.69634e+13 7.70908e+07 -1342.62 3.72944e+13 3.94994e+07 14713.3 PRESSAVG: 34100 3.34269e+13 -2.73279e+08 2036.07 -4.69634e+13 7.70916e+07 -1390.69 3.72944e+13 3.9499e+07 14245.8 GPRESSAVG: 34100 3.34269e+13 -2.73279e+08 2040.44 -4.69634e+13 7.70916e+07 -1390.23 3.72944e+13 3.9499e+07 14242.6 ENERGY: 34100 7209.8307 13077.9287 5832.4187 96.4836 -31404.6619 99999999.9999 0.0000 0.0000 8409.4826 99999999.9999 300.2586 99999999.9999 99999999.9999 300.3140 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34150 3.34269e+13 -2.73279e+08 2109.32 -4.69634e+13 7.70907e+07 -1179.27 3.72944e+13 3.94996e+07 14062.7 GPRESSURE: 34150 3.34269e+13 -2.73279e+08 2175.85 -4.69634e+13 7.70907e+07 -1189.38 3.72944e+13 3.94997e+07 14077.3 PRESSAVG: 34150 3.34269e+13 -2.73279e+08 2034.71 -4.69634e+13 7.70915e+07 -1401.61 3.72944e+13 3.94992e+07 13924.6 GPRESSAVG: 34150 3.34269e+13 -2.73279e+08 2033.07 -4.69634e+13 7.70915e+07 -1402.06 3.72944e+13 3.94992e+07 13922.8 ENERGY: 34150 7194.5847 13074.4507 5831.2122 99.9703 -31348.3475 99999999.9999 0.0000 0.0000 8396.9682 99999999.9999 299.8117 99999999.9999 99999999.9999 300.1685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34200 3.34269e+13 -2.73279e+08 1368.24 -4.69634e+13 7.70919e+07 -1037.41 3.72944e+13 3.94988e+07 14120.8 GPRESSURE: 34200 3.34269e+13 -2.73279e+08 1357.61 -4.69634e+13 7.70918e+07 -1010.01 3.72944e+13 3.94988e+07 14163.7 PRESSAVG: 34200 3.34269e+13 -2.73278e+08 1820.07 -4.69634e+13 7.70916e+07 -1088.44 3.72944e+13 3.94994e+07 14387.2 GPRESSAVG: 34200 3.34269e+13 -2.73278e+08 1821.23 -4.69634e+13 7.70916e+07 -1085.87 3.72944e+13 3.94994e+07 14383.2 ENERGY: 34200 7225.3345 13076.2759 5877.7751 85.3033 -31364.0471 99999999.9999 0.0000 0.0000 8327.4664 99999999.9999 297.3302 99999999.9999 99999999.9999 301.3350 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34250 3.34269e+13 -2.73279e+08 2269.42 -4.69634e+13 7.70924e+07 -1199.65 3.72944e+13 3.9499e+07 13902.1 GPRESSURE: 34250 3.34269e+13 -2.73279e+08 2221.55 -4.69634e+13 7.70924e+07 -1258.24 3.72944e+13 3.9499e+07 13938.8 PRESSAVG: 34250 3.34269e+13 -2.73278e+08 1925.37 -4.69634e+13 7.70915e+07 -1254.52 3.72944e+13 3.94993e+07 14391.3 GPRESSAVG: 34250 3.34269e+13 -2.73278e+08 1921.07 -4.69634e+13 7.70915e+07 -1254.5 3.72944e+13 3.94993e+07 14386.8 ENERGY: 34250 7216.7019 13033.3539 5842.2681 89.0234 -31405.8493 99999999.9999 0.0000 0.0000 8442.9714 99999999.9999 301.4543 99999999.9999 99999999.9999 301.6693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34300 3.34269e+13 -2.73279e+08 1667.57 -4.69634e+13 7.70913e+07 -1139.35 3.72944e+13 3.94986e+07 13700.7 GPRESSURE: 34300 3.34269e+13 -2.73279e+08 1660.74 -4.69634e+13 7.70913e+07 -1171.2 3.72944e+13 3.94987e+07 13643.4 PRESSAVG: 34300 3.34269e+13 -2.73278e+08 1887.11 -4.69634e+13 7.70915e+07 -992.796 3.72944e+13 3.9499e+07 13806.8 GPRESSAVG: 34300 3.34269e+13 -2.73278e+08 1885.84 -4.69634e+13 7.70915e+07 -995.56 3.72944e+13 3.9499e+07 13804.2 ENERGY: 34300 7180.2518 13018.5162 5848.0161 100.0146 -31399.2542 99999999.9999 0.0000 0.0000 8499.6196 99999999.9999 303.4769 99999999.9999 99999999.9999 301.9760 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34350 3.34269e+13 -2.73279e+08 1935.81 -4.69634e+13 7.70917e+07 -1456.85 3.72944e+13 3.95002e+07 13938.6 GPRESSURE: 34350 3.34269e+13 -2.73279e+08 1913.34 -4.69634e+13 7.70917e+07 -1485.68 3.72944e+13 3.95002e+07 13983.5 PRESSAVG: 34350 3.34269e+13 -2.73279e+08 1969.02 -4.69634e+13 7.70918e+07 -1150.81 3.72944e+13 3.94996e+07 14435.7 GPRESSAVG: 34350 3.34269e+13 -2.73279e+08 1971.57 -4.69634e+13 7.70918e+07 -1152.79 3.72944e+13 3.94996e+07 14431.2 ENERGY: 34350 7182.5495 12987.2968 5839.0537 77.6589 -31397.3936 99999999.9999 0.0000 0.0000 8452.4264 99999999.9999 301.7919 99999999.9999 99999999.9999 301.4721 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34400 3.34269e+13 -2.7328e+08 2314.72 -4.69634e+13 7.70912e+07 -1360.36 3.72944e+13 3.94979e+07 13859.8 GPRESSURE: 34400 3.34269e+13 -2.7328e+08 2298.35 -4.69634e+13 7.70912e+07 -1303.99 3.72944e+13 3.94978e+07 13854.1 PRESSAVG: 34400 3.34269e+13 -2.73279e+08 1820.44 -4.69634e+13 7.70915e+07 -1730.38 3.72944e+13 3.94995e+07 14442.1 GPRESSAVG: 34400 3.34269e+13 -2.73279e+08 1820.5 -4.69634e+13 7.70915e+07 -1725.46 3.72944e+13 3.94995e+07 14439.9 ENERGY: 34400 7149.7949 13082.6289 5858.9587 88.2814 -31359.0730 99999999.9999 0.0000 0.0000 8389.5850 99999999.9999 299.5481 99999999.9999 99999999.9999 299.5434 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34450 3.34269e+13 -2.73278e+08 1563.64 -4.69634e+13 7.70902e+07 -1492.63 3.72944e+13 3.94998e+07 14456.8 GPRESSURE: 34450 3.34269e+13 -2.73278e+08 1549.98 -4.69634e+13 7.70903e+07 -1441.67 3.72944e+13 3.94998e+07 14449 PRESSAVG: 34450 3.34269e+13 -2.73279e+08 2017.18 -4.69634e+13 7.70915e+07 -1299.1 3.72944e+13 3.94995e+07 14390.8 GPRESSAVG: 34450 3.34269e+13 -2.73279e+08 2015.65 -4.69634e+13 7.70915e+07 -1298.84 3.72944e+13 3.94995e+07 14385.1 ENERGY: 34450 7179.5440 13114.0791 5846.8024 88.3880 -31386.0433 99999999.9999 0.0000 0.0000 8325.8182 99999999.9999 297.2713 99999999.9999 99999999.9999 299.8506 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34500 3.34269e+13 -2.73278e+08 2051.35 -4.69634e+13 7.70912e+07 -1067.87 3.72944e+13 3.94996e+07 13709.9 GPRESSURE: 34500 3.34269e+13 -2.73278e+08 2132.83 -4.69634e+13 7.70912e+07 -1071.5 3.72944e+13 3.94995e+07 13684 PRESSAVG: 34500 3.34269e+13 -2.73279e+08 1629.53 -4.69634e+13 7.70915e+07 -1527.31 3.72944e+13 3.94994e+07 14324.4 GPRESSAVG: 34500 3.34269e+13 -2.73279e+08 1630.68 -4.69634e+13 7.70915e+07 -1530.03 3.72944e+13 3.94994e+07 14322.8 TIMING: 34500 CPU: 1186.64, 0.0330379/step Wall: 1186.64, 0.0330379/step, 1.98686 hours remaining, 70105 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34500 7174.2232 12942.4920 5859.3179 90.4263 -31381.4913 99999999.9999 0.0000 0.0000 8500.4940 99999999.9999 303.5081 99999999.9999 99999999.9999 299.6547 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34550 3.34269e+13 -2.73278e+08 2020.01 -4.69634e+13 7.70917e+07 -1014.22 3.72944e+13 3.9499e+07 13770.3 GPRESSURE: 34550 3.34269e+13 -2.73278e+08 2018.54 -4.69634e+13 7.70917e+07 -999.476 3.72944e+13 3.94989e+07 13786.7 PRESSAVG: 34550 3.34269e+13 -2.73279e+08 2007.72 -4.69634e+13 7.70915e+07 -1098.03 3.72944e+13 3.94989e+07 14278.6 GPRESSAVG: 34550 3.34269e+13 -2.73279e+08 2009.29 -4.69634e+13 7.70915e+07 -1099.29 3.72944e+13 3.94988e+07 14275.5 ENERGY: 34550 7194.0581 13000.8808 5857.1742 90.3759 -31414.1792 99999999.9999 0.0000 0.0000 8497.9039 99999999.9999 303.4156 99999999.9999 99999999.9999 301.6583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34600 3.34269e+13 -2.73279e+08 1568.04 -4.69634e+13 7.70919e+07 -1627.46 3.72944e+13 3.95005e+07 14650.6 GPRESSURE: 34600 3.34269e+13 -2.73279e+08 1581.24 -4.69634e+13 7.70918e+07 -1682.64 3.72944e+13 3.95006e+07 14693 PRESSAVG: 34600 3.34269e+13 -2.73279e+08 1843.74 -4.69634e+13 7.70916e+07 -1109.73 3.72944e+13 3.94993e+07 14442.1 GPRESSAVG: 34600 3.34269e+13 -2.73279e+08 1842.73 -4.69634e+13 7.70916e+07 -1109.79 3.72944e+13 3.94993e+07 14438.1 ENERGY: 34600 7230.6525 12999.5683 5884.5611 95.4875 -31391.5477 99999999.9999 0.0000 0.0000 8457.9095 99999999.9999 301.9876 99999999.9999 99999999.9999 300.6930 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34650 3.34269e+13 -2.73278e+08 1791.21 -4.69634e+13 7.70924e+07 -1231.83 3.72944e+13 3.94995e+07 14315.9 GPRESSURE: 34650 3.34269e+13 -2.73278e+08 1761.62 -4.69634e+13 7.70924e+07 -1238.59 3.72944e+13 3.94994e+07 14268 PRESSAVG: 34650 3.34269e+13 -2.73279e+08 1967.33 -4.69634e+13 7.70912e+07 -1125.58 3.72944e+13 3.94991e+07 14122.9 GPRESSAVG: 34650 3.34269e+13 -2.73279e+08 1963.8 -4.69634e+13 7.70912e+07 -1127.98 3.72944e+13 3.94991e+07 14117.6 ENERGY: 34650 7174.0779 12989.7234 5882.7284 86.0866 -31367.3559 99999999.9999 0.0000 0.0000 8494.7271 99999999.9999 303.3022 99999999.9999 99999999.9999 301.7872 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34700 3.34269e+13 -2.73278e+08 2259.7 -4.69634e+13 7.70921e+07 -1382.22 3.72944e+13 3.94983e+07 13504.7 GPRESSURE: 34700 3.34269e+13 -2.73278e+08 2241.66 -4.69634e+13 7.70921e+07 -1373.29 3.72944e+13 3.94983e+07 13520.4 PRESSAVG: 34700 3.34269e+13 -2.73278e+08 1712.27 -4.69634e+13 7.70915e+07 -1152.61 3.72944e+13 3.9499e+07 14343.9 GPRESSAVG: 34700 3.34269e+13 -2.73278e+08 1713.86 -4.69634e+13 7.70915e+07 -1151.71 3.72944e+13 3.9499e+07 14340.6 ENERGY: 34700 7186.7366 12943.5875 5875.4941 93.1206 -31401.2439 99999999.9999 0.0000 0.0000 8519.9820 99999999.9999 304.2039 99999999.9999 99999999.9999 300.3510 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34750 3.34269e+13 -2.73279e+08 2500.61 -4.69634e+13 7.70917e+07 -1483.2 3.72944e+13 3.94996e+07 15362.7 GPRESSURE: 34750 3.34269e+13 -2.73279e+08 2500.35 -4.69634e+13 7.70917e+07 -1424.47 3.72944e+13 3.94996e+07 15341.1 PRESSAVG: 34750 3.34269e+13 -2.73279e+08 1876.3 -4.69634e+13 7.70916e+07 -1383.43 3.72944e+13 3.94996e+07 14106.9 GPRESSAVG: 34750 3.34269e+13 -2.73279e+08 1878.86 -4.69634e+13 7.70916e+07 -1381.77 3.72944e+13 3.94996e+07 14104.7 ENERGY: 34750 7212.5740 12927.1264 5873.0245 92.7525 -31386.3397 99999999.9999 0.0000 0.0000 8462.7844 99999999.9999 302.1617 99999999.9999 99999999.9999 300.3083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34800 3.34269e+13 -2.73279e+08 1762.83 -4.69634e+13 7.70919e+07 -1518.19 3.72944e+13 3.94989e+07 14085.4 GPRESSURE: 34800 3.34269e+13 -2.73279e+08 1779.25 -4.69634e+13 7.70918e+07 -1551.22 3.72944e+13 3.94988e+07 14091.3 PRESSAVG: 34800 3.34269e+13 -2.73279e+08 2233.52 -4.69634e+13 7.70916e+07 -1480.7 3.72944e+13 3.94992e+07 14440.6 GPRESSAVG: 34800 3.34269e+13 -2.73279e+08 2233.35 -4.69634e+13 7.70915e+07 -1482.88 3.72944e+13 3.94992e+07 14438.1 ENERGY: 34800 7200.4100 12983.4748 5843.0088 85.6127 -31398.9341 99999999.9999 0.0000 0.0000 8471.1897 99999999.9999 302.4618 99999999.9999 99999999.9999 300.2673 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34850 3.34269e+13 -2.73279e+08 2289.93 -4.69634e+13 7.70912e+07 -1081.02 3.72944e+13 3.9498e+07 14933.6 GPRESSURE: 34850 3.34269e+13 -2.73279e+08 2301.89 -4.69634e+13 7.70913e+07 -1043.53 3.72944e+13 3.94979e+07 14885.9 PRESSAVG: 34850 3.34269e+13 -2.73279e+08 2108.67 -4.69634e+13 7.70916e+07 -1268.07 3.72944e+13 3.94992e+07 14463.3 GPRESSAVG: 34850 3.34269e+13 -2.73279e+08 2110.47 -4.69634e+13 7.70916e+07 -1266.7 3.72944e+13 3.94992e+07 14459.2 ENERGY: 34850 7213.6979 12941.9622 5840.5553 103.2504 -31433.1893 99999999.9999 0.0000 0.0000 8503.6421 99999999.9999 303.6205 99999999.9999 99999999.9999 300.3144 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34900 3.34269e+13 -2.73279e+08 1405.48 -4.69634e+13 7.70904e+07 -1161.67 3.72944e+13 3.94999e+07 14555.3 GPRESSURE: 34900 3.34269e+13 -2.73279e+08 1456.6 -4.69634e+13 7.70904e+07 -1115.38 3.72944e+13 3.94999e+07 14549.3 PRESSAVG: 34900 3.34269e+13 -2.73278e+08 1679.65 -4.69634e+13 7.70914e+07 -1113.44 3.72944e+13 3.94986e+07 14069.5 GPRESSAVG: 34900 3.34269e+13 -2.73278e+08 1677.69 -4.69634e+13 7.70914e+07 -1111.42 3.72944e+13 3.94986e+07 14068.2 ENERGY: 34900 7182.5450 13014.2001 5857.2185 103.8522 -31409.7819 99999999.9999 0.0000 0.0000 8447.7221 99999999.9999 301.6239 99999999.9999 99999999.9999 300.7279 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 34950 3.34269e+13 -2.73278e+08 1531.5 -4.69634e+13 7.70918e+07 -1842.47 3.72944e+13 3.94989e+07 13981.2 GPRESSURE: 34950 3.34269e+13 -2.73279e+08 1544.64 -4.69634e+13 7.70918e+07 -1858.72 3.72944e+13 3.94989e+07 13981.4 PRESSAVG: 34950 3.34269e+13 -2.73279e+08 1574.69 -4.69634e+13 7.70913e+07 -1397.85 3.72944e+13 3.94999e+07 14185.3 GPRESSAVG: 34950 3.34269e+13 -2.73279e+08 1575.3 -4.69634e+13 7.70913e+07 -1401.75 3.72944e+13 3.94999e+07 14180.3 ENERGY: 34950 7247.1228 12973.2599 5827.4209 94.4338 -31383.7079 99999999.9999 0.0000 0.0000 8423.0673 99999999.9999 300.7436 99999999.9999 99999999.9999 300.5196 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35000 3.34269e+13 -2.73278e+08 1847.33 -4.69634e+13 7.70913e+07 -710.137 3.72944e+13 3.94998e+07 13776.4 GPRESSURE: 35000 3.34269e+13 -2.73278e+08 1847.52 -4.69634e+13 7.70913e+07 -734.282 3.72944e+13 3.94998e+07 13759.5 PRESSAVG: 35000 3.34269e+13 -2.73279e+08 1910.55 -4.69634e+13 7.70917e+07 -1175.28 3.72944e+13 3.94989e+07 14015.6 GPRESSAVG: 35000 3.34269e+13 -2.73279e+08 1909.46 -4.69634e+13 7.70917e+07 -1173.93 3.72944e+13 3.94989e+07 14012.5 TIMING: 35000 CPU: 1203.19, 0.0331036/step Wall: 1203.19, 0.0331036/step, 1.98621 hours remaining, 70208 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 7232.2245 12943.4945 5856.6544 80.2885 -31391.2937 99999999.9999 0.0000 0.0000 8425.7566 99999999.9999 300.8396 99999999.9999 99999999.9999 299.7025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35050 3.34269e+13 -2.73279e+08 1517.37 -4.69634e+13 7.70916e+07 -1185.2 3.72944e+13 3.95007e+07 15122.9 GPRESSURE: 35050 3.34269e+13 -2.73278e+08 1518.12 -4.69634e+13 7.70917e+07 -1101.27 3.72944e+13 3.95008e+07 15157.5 PRESSAVG: 35050 3.34269e+13 -2.73279e+08 1955.17 -4.69634e+13 7.70913e+07 -1188.44 3.72944e+13 3.94992e+07 14265.5 GPRESSAVG: 35050 3.34269e+13 -2.73279e+08 1960.06 -4.69634e+13 7.70913e+07 -1186.47 3.72944e+13 3.94992e+07 14260.8 ENERGY: 35050 7205.7177 12995.5427 5882.5516 86.1866 -31396.6676 99999999.9999 0.0000 0.0000 8384.4273 99999999.9999 299.3640 99999999.9999 99999999.9999 299.9585 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35100 3.34269e+13 -2.73278e+08 2120.1 -4.69634e+13 7.70911e+07 -961.143 3.72944e+13 3.95003e+07 14302.2 GPRESSURE: 35100 3.34269e+13 -2.73278e+08 2113.17 -4.69634e+13 7.70911e+07 -1011.05 3.72944e+13 3.95004e+07 14275.9 PRESSAVG: 35100 3.34269e+13 -2.73279e+08 1718.4 -4.69634e+13 7.70918e+07 -878.822 3.72944e+13 3.9499e+07 14393.4 GPRESSAVG: 35100 3.34269e+13 -2.73279e+08 1718.06 -4.69634e+13 7.70918e+07 -882.793 3.72944e+13 3.9499e+07 14390.5 ENERGY: 35100 7178.2120 13084.0868 5872.7545 78.4809 -31408.3744 99999999.9999 0.0000 0.0000 8341.8889 99999999.9999 297.8451 99999999.9999 99999999.9999 300.4656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35150 3.34269e+13 -2.73278e+08 2160.43 -4.69634e+13 7.70919e+07 -1302.27 3.72944e+13 3.95001e+07 13744.9 GPRESSURE: 35150 3.34269e+13 -2.73278e+08 2167.54 -4.69634e+13 7.70919e+07 -1303.32 3.72944e+13 3.95e+07 13708.9 PRESSAVG: 35150 3.34269e+13 -2.73279e+08 1867.94 -4.69634e+13 7.70914e+07 -1022.56 3.72944e+13 3.94998e+07 14033 GPRESSAVG: 35150 3.34269e+13 -2.73279e+08 1870.13 -4.69634e+13 7.70914e+07 -1019.8 3.72944e+13 3.94998e+07 14030.7 ENERGY: 35150 7224.7971 13045.4934 5916.6063 92.8284 -31388.9941 99999999.9999 0.0000 0.0000 8209.1655 99999999.9999 293.1063 99999999.9999 99999999.9999 298.3006 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35200 3.34269e+13 -2.73278e+08 2121.59 -4.69634e+13 7.70918e+07 -1910.12 3.72944e+13 3.9499e+07 14771.1 GPRESSURE: 35200 3.34269e+13 -2.73278e+08 2104.95 -4.69634e+13 7.70919e+07 -1845.13 3.72944e+13 3.94991e+07 14791.2 PRESSAVG: 35200 3.34269e+13 -2.73279e+08 1737.68 -4.69634e+13 7.70917e+07 -1162.53 3.72944e+13 3.94995e+07 14750.4 GPRESSAVG: 35200 3.34269e+13 -2.73279e+08 1733.14 -4.69634e+13 7.70917e+07 -1165.03 3.72944e+13 3.94995e+07 14748.1 ENERGY: 35200 7176.1344 13004.9544 5880.4230 91.8080 -31378.4069 99999999.9999 0.0000 0.0000 8406.9582 99999999.9999 300.1684 99999999.9999 99999999.9999 299.1157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35250 3.34269e+13 -2.73279e+08 1476.18 -4.69634e+13 7.70916e+07 -1942.44 3.72944e+13 3.9499e+07 14826.8 GPRESSURE: 35250 3.34269e+13 -2.73279e+08 1461.49 -4.69634e+13 7.70916e+07 -1984.2 3.72944e+13 3.94991e+07 14833 PRESSAVG: 35250 3.34269e+13 -2.73278e+08 2339.13 -4.69634e+13 7.70914e+07 -1630.35 3.72944e+13 3.94993e+07 14011.2 GPRESSAVG: 35250 3.34269e+13 -2.73278e+08 2346.28 -4.69634e+13 7.70914e+07 -1628.33 3.72944e+13 3.94993e+07 14004.8 ENERGY: 35250 7225.5088 13002.1391 5829.6450 103.0848 -31389.2446 99999999.9999 0.0000 0.0000 8361.5154 99999999.9999 298.5459 99999999.9999 99999999.9999 299.1072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35300 3.34269e+13 -2.73279e+08 1560.31 -4.69634e+13 7.70924e+07 -1314.15 3.72944e+13 3.94989e+07 14188.5 GPRESSURE: 35300 3.34269e+13 -2.73279e+08 1537.69 -4.69634e+13 7.70924e+07 -1346.38 3.72944e+13 3.9499e+07 14210.1 PRESSAVG: 35300 3.34269e+13 -2.73279e+08 1942.55 -4.69634e+13 7.70915e+07 -1382.1 3.72944e+13 3.94997e+07 14458.9 GPRESSAVG: 35300 3.34269e+13 -2.73278e+08 1936.86 -4.69634e+13 7.70915e+07 -1388.42 3.72944e+13 3.94997e+07 14457.8 ENERGY: 35300 7206.7345 13058.4339 5867.6977 93.0762 -31417.2915 99999999.9999 0.0000 0.0000 8290.2819 99999999.9999 296.0025 99999999.9999 99999999.9999 298.6023 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35350 3.34269e+13 -2.73279e+08 2084.43 -4.69634e+13 7.70906e+07 -1150.85 3.72944e+13 3.94989e+07 14466.3 GPRESSURE: 35350 3.34269e+13 -2.73279e+08 2106.5 -4.69634e+13 7.70907e+07 -1178.89 3.72944e+13 3.9499e+07 14464.1 PRESSAVG: 35350 3.34269e+13 -2.73279e+08 1763.26 -4.69634e+13 7.70915e+07 -1280.39 3.72944e+13 3.94992e+07 14039.3 GPRESSAVG: 35350 3.34269e+13 -2.73279e+08 1765.45 -4.69634e+13 7.70915e+07 -1275.14 3.72944e+13 3.94992e+07 14035.1 ENERGY: 35350 7198.7629 13014.5056 5853.0569 88.7109 -31401.6043 99999999.9999 0.0000 0.0000 8389.7055 99999999.9999 299.5524 99999999.9999 99999999.9999 298.8194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35400 3.34269e+13 -2.73279e+08 1985.42 -4.69634e+13 7.70907e+07 -1330.75 3.72944e+13 3.94992e+07 14273.9 GPRESSURE: 35400 3.34269e+13 -2.73279e+08 1960.32 -4.69634e+13 7.70908e+07 -1395.84 3.72944e+13 3.94992e+07 14315.8 PRESSAVG: 35400 3.34269e+13 -2.73279e+08 2071.96 -4.69634e+13 7.70911e+07 -1239.43 3.72944e+13 3.94989e+07 14165.7 GPRESSAVG: 35400 3.34269e+13 -2.73279e+08 2071.95 -4.69634e+13 7.70911e+07 -1244.57 3.72944e+13 3.94989e+07 14162.4 ENERGY: 35400 7162.7441 12911.5459 5874.1899 84.3767 -31401.8836 99999999.9999 0.0000 0.0000 8435.4541 99999999.9999 301.1859 99999999.9999 99999999.9999 299.3483 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35450 3.34269e+13 -2.73279e+08 1769.85 -4.69634e+13 7.70923e+07 -1429.49 3.72944e+13 3.94983e+07 13638.5 GPRESSURE: 35450 3.34269e+13 -2.73279e+08 1791.93 -4.69634e+13 7.70923e+07 -1406.92 3.72944e+13 3.94982e+07 13632.4 PRESSAVG: 35450 3.34269e+13 -2.73278e+08 1998.91 -4.69634e+13 7.70916e+07 -1290.95 3.72944e+13 3.94993e+07 14050.3 GPRESSAVG: 35450 3.34269e+13 -2.73278e+08 1998.47 -4.69634e+13 7.70916e+07 -1288.76 3.72944e+13 3.94993e+07 14045.4 ENERGY: 35450 7179.4069 13004.4690 5877.8614 101.5405 -31392.0251 99999999.9999 0.0000 0.0000 8300.4632 99999999.9999 296.3661 99999999.9999 99999999.9999 298.2543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35500 3.34269e+13 -2.73278e+08 1764.9 -4.69634e+13 7.70917e+07 -945.435 3.72944e+13 3.94973e+07 14962.3 GPRESSURE: 35500 3.34269e+13 -2.73278e+08 1802.8 -4.69634e+13 7.70916e+07 -995.987 3.72944e+13 3.94972e+07 14976 PRESSAVG: 35500 3.34269e+13 -2.73279e+08 1806.72 -4.69634e+13 7.70918e+07 -1089.57 3.72944e+13 3.94991e+07 14334.9 GPRESSAVG: 35500 3.34269e+13 -2.73279e+08 1811.58 -4.69634e+13 7.70918e+07 -1092.32 3.72944e+13 3.94991e+07 14333.5 TIMING: 35500 CPU: 1219.73, 0.0330869/step Wall: 1219.73, 0.0330869/step, 1.98062 hours remaining, 70087 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35500 7173.9690 13007.4378 5820.5890 91.9083 -31401.4596 99999999.9999 0.0000 0.0000 8476.2198 99999999.9999 302.6414 99999999.9999 99999999.9999 299.6012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35550 3.34269e+13 -2.73278e+08 1813.77 -4.69634e+13 7.70919e+07 -912.541 3.72944e+13 3.94993e+07 14242.2 GPRESSURE: 35550 3.34269e+13 -2.73278e+08 1793.7 -4.69634e+13 7.70918e+07 -916.149 3.72944e+13 3.94992e+07 14283.8 PRESSAVG: 35550 3.34269e+13 -2.73279e+08 1813.07 -4.69634e+13 7.70915e+07 -1130.31 3.72944e+13 3.94991e+07 14151 GPRESSAVG: 35550 3.34269e+13 -2.73279e+08 1810 -4.69634e+13 7.70915e+07 -1128.8 3.72944e+13 3.94991e+07 14147.2 ENERGY: 35550 7231.0043 12993.9899 5833.3583 90.8172 -31379.4634 99999999.9999 0.0000 0.0000 8283.7927 99999999.9999 295.7708 99999999.9999 99999999.9999 299.5152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35600 3.34269e+13 -2.73278e+08 1599.71 -4.69634e+13 7.70922e+07 -1396.99 3.72944e+13 3.94999e+07 15096.2 GPRESSURE: 35600 3.34269e+13 -2.73278e+08 1575.78 -4.69634e+13 7.70923e+07 -1344.63 3.72944e+13 3.94998e+07 15066 PRESSAVG: 35600 3.34269e+13 -2.73279e+08 1858.8 -4.69634e+13 7.70917e+07 -1312.17 3.72944e+13 3.94993e+07 14179.4 GPRESSAVG: 35600 3.34269e+13 -2.73279e+08 1857.07 -4.69634e+13 7.70917e+07 -1309.02 3.72944e+13 3.94993e+07 14173 ENERGY: 35600 7185.0838 13028.9791 5853.0426 92.6361 -31396.1394 99999999.9999 0.0000 0.0000 8368.0702 99999999.9999 298.7799 99999999.9999 99999999.9999 297.9345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35650 3.34269e+13 -2.73278e+08 2241.31 -4.69634e+13 7.70918e+07 -1772.79 3.72944e+13 3.94999e+07 13204.6 GPRESSURE: 35650 3.34269e+13 -2.73278e+08 2210.1 -4.69634e+13 7.70917e+07 -1709.76 3.72944e+13 3.94999e+07 13277.1 PRESSAVG: 35650 3.34269e+13 -2.73279e+08 2119.66 -4.69634e+13 7.70915e+07 -1167.97 3.72944e+13 3.9499e+07 14069.1 GPRESSAVG: 35650 3.34269e+13 -2.73279e+08 2121.13 -4.69634e+13 7.70915e+07 -1165.14 3.72944e+13 3.9499e+07 14066.3 ENERGY: 35650 7179.0797 13013.0642 5814.4208 90.4118 -31394.0927 99999999.9999 0.0000 0.0000 8373.4675 99999999.9999 298.9727 99999999.9999 99999999.9999 298.8513 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35700 3.34269e+13 -2.73279e+08 1662.04 -4.69634e+13 7.70917e+07 -1816.86 3.72944e+13 3.95002e+07 14336.5 GPRESSURE: 35700 3.34269e+13 -2.73279e+08 1661.22 -4.69634e+13 7.70916e+07 -1847.74 3.72944e+13 3.95001e+07 14414.4 PRESSAVG: 35700 3.34269e+13 -2.73278e+08 1845.99 -4.69634e+13 7.70914e+07 -1257.84 3.72944e+13 3.94994e+07 14116.6 GPRESSAVG: 35700 3.34269e+13 -2.73278e+08 1849.29 -4.69634e+13 7.70914e+07 -1261.05 3.72944e+13 3.94994e+07 14112.3 ENERGY: 35700 7202.1032 13006.2148 5827.0193 80.9633 -31419.8960 99999999.9999 0.0000 0.0000 8439.1386 99999999.9999 301.3174 99999999.9999 99999999.9999 299.4220 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35750 3.34269e+13 -2.73278e+08 2303.62 -4.69634e+13 7.70914e+07 -489.896 3.72944e+13 3.94999e+07 13435.9 GPRESSURE: 35750 3.34269e+13 -2.73278e+08 2249.42 -4.69634e+13 7.70914e+07 -520.457 3.72944e+13 3.95e+07 13456.1 PRESSAVG: 35750 3.34269e+13 -2.73279e+08 1875.84 -4.69634e+13 7.70917e+07 -1270.01 3.72944e+13 3.94997e+07 14724.5 GPRESSAVG: 35750 3.34269e+13 -2.73279e+08 1874.06 -4.69634e+13 7.70917e+07 -1269.49 3.72944e+13 3.94997e+07 14725.8 ENERGY: 35750 7201.9820 12932.5472 5846.7532 92.6298 -31400.2539 99999999.9999 0.0000 0.0000 8426.5376 99999999.9999 300.8675 99999999.9999 99999999.9999 298.8971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35800 3.34269e+13 -2.73279e+08 1195.95 -4.69634e+13 7.70914e+07 -1481.9 3.72944e+13 3.94991e+07 14513.2 GPRESSURE: 35800 3.34269e+13 -2.73279e+08 1163.96 -4.69634e+13 7.70914e+07 -1496.1 3.72944e+13 3.9499e+07 14479 PRESSAVG: 35800 3.34269e+13 -2.73278e+08 1721.55 -4.69634e+13 7.70915e+07 -1097.31 3.72944e+13 3.94993e+07 13768 GPRESSAVG: 35800 3.34269e+13 -2.73278e+08 1721.65 -4.69634e+13 7.70915e+07 -1102.79 3.72944e+13 3.94993e+07 13761.6 ENERGY: 35800 7202.6763 13026.6645 5874.6655 102.4752 -31386.5457 99999999.9999 0.0000 0.0000 8315.8244 99999999.9999 296.9145 99999999.9999 99999999.9999 298.1408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35850 3.34269e+13 -2.73278e+08 2884.52 -4.69634e+13 7.70913e+07 -1533.36 3.72944e+13 3.94995e+07 14604.4 GPRESSURE: 35850 3.34269e+13 -2.73278e+08 2888.71 -4.69634e+13 7.70913e+07 -1523.81 3.72944e+13 3.94994e+07 14552.7 PRESSAVG: 35850 3.34269e+13 -2.73278e+08 2070.23 -4.69634e+13 7.70913e+07 -1625.61 3.72944e+13 3.94997e+07 14690.7 GPRESSAVG: 35850 3.34269e+13 -2.73278e+08 2075.68 -4.69634e+13 7.70913e+07 -1622.5 3.72944e+13 3.94997e+07 14685.8 ENERGY: 35850 7190.5022 12991.3091 5834.2153 93.2256 -31374.8663 99999999.9999 0.0000 0.0000 8362.9073 99999999.9999 298.5956 99999999.9999 99999999.9999 298.7446 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35900 3.34269e+13 -2.73279e+08 1647.09 -4.69634e+13 7.70922e+07 -1427.44 3.72944e+13 3.94982e+07 14086.9 GPRESSURE: 35900 3.34269e+13 -2.73279e+08 1599.69 -4.69634e+13 7.70922e+07 -1446.06 3.72944e+13 3.94982e+07 14118.3 PRESSAVG: 35900 3.34269e+13 -2.73278e+08 2122.37 -4.69634e+13 7.70913e+07 -1320.77 3.72944e+13 3.94993e+07 14399.7 GPRESSAVG: 35900 3.34269e+13 -2.73278e+08 2119.04 -4.69634e+13 7.70913e+07 -1318.17 3.72944e+13 3.94993e+07 14393.6 ENERGY: 35900 7204.9176 12980.8616 5811.4034 80.7388 -31376.6778 99999999.9999 0.0000 0.0000 8361.3841 99999999.9999 298.5412 99999999.9999 99999999.9999 297.7606 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 35950 3.34269e+13 -2.73279e+08 2116.74 -4.69634e+13 7.70916e+07 -248.073 3.72944e+13 3.95e+07 14098.6 GPRESSURE: 35950 3.34269e+13 -2.73279e+08 2101.19 -4.69634e+13 7.70916e+07 -259.782 3.72944e+13 3.95001e+07 14114.9 PRESSAVG: 35950 3.34269e+13 -2.73279e+08 1882.22 -4.69634e+13 7.70914e+07 -1099.89 3.72944e+13 3.9499e+07 14060.4 GPRESSAVG: 35950 3.34269e+13 -2.73279e+08 1878.04 -4.69634e+13 7.70914e+07 -1098.57 3.72944e+13 3.9499e+07 14059.2 ENERGY: 35950 7195.6636 13032.1846 5815.9608 82.9500 -31403.5526 99999999.9999 0.0000 0.0000 8354.0747 99999999.9999 298.2802 99999999.9999 99999999.9999 298.1932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36000 3.34269e+13 -2.73279e+08 2421.07 -4.69634e+13 7.70915e+07 -2126.84 3.72944e+13 3.94994e+07 15417 GPRESSURE: 36000 3.34269e+13 -2.73279e+08 2344.61 -4.69634e+13 7.70914e+07 -2127.07 3.72944e+13 3.94993e+07 15461.3 PRESSAVG: 36000 3.34269e+13 -2.73278e+08 1781.15 -4.69634e+13 7.70913e+07 -1350.41 3.72944e+13 3.94995e+07 14519.7 GPRESSAVG: 36000 3.34269e+13 -2.73278e+08 1780.69 -4.69634e+13 7.70913e+07 -1354.77 3.72944e+13 3.94995e+07 14515.9 TIMING: 36000 CPU: 1236.28, 0.033093/step Wall: 1236.28, 0.0330929/step, 1.97638 hours remaining, 70245 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 7189.9624 13087.5775 5803.2867 90.2886 -31401.8291 99999999.9999 0.0000 0.0000 8357.3658 99999999.9999 298.3977 99999999.9999 99999999.9999 299.4313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36050 3.34269e+13 -2.73278e+08 2353.17 -4.69634e+13 7.70917e+07 -1377.78 3.72944e+13 3.94999e+07 13483.4 GPRESSURE: 36050 3.34269e+13 -2.73278e+08 2310.5 -4.69634e+13 7.70916e+07 -1317.93 3.72944e+13 3.95e+07 13542.9 PRESSAVG: 36050 3.34269e+13 -2.73278e+08 1807.53 -4.69634e+13 7.70913e+07 -1076.57 3.72944e+13 3.94991e+07 14301.9 GPRESSAVG: 36050 3.34269e+13 -2.73278e+08 1805.01 -4.69634e+13 7.70913e+07 -1073.86 3.72944e+13 3.94991e+07 14299.6 ENERGY: 36050 7186.9105 12999.4550 5853.0753 80.7216 -31415.5887 99999999.9999 0.0000 0.0000 8360.1799 99999999.9999 298.4982 99999999.9999 99999999.9999 299.1521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36100 3.34269e+13 -2.73279e+08 2306.63 -4.69634e+13 7.70917e+07 -1357.58 3.72944e+13 3.94987e+07 15011.6 GPRESSURE: 36100 3.34269e+13 -2.73279e+08 2333.32 -4.69634e+13 7.70917e+07 -1438.74 3.72944e+13 3.94987e+07 15060.2 PRESSAVG: 36100 3.34269e+13 -2.73279e+08 2100.65 -4.69634e+13 7.70916e+07 -1552.07 3.72944e+13 3.94988e+07 14168.7 GPRESSAVG: 36100 3.34269e+13 -2.73279e+08 2107.75 -4.69634e+13 7.70915e+07 -1552.66 3.72944e+13 3.94988e+07 14166.9 ENERGY: 36100 7180.9089 12970.3436 5852.0382 90.2292 -31402.0926 99999999.9999 0.0000 0.0000 8452.0563 99999999.9999 301.7786 99999999.9999 99999999.9999 299.3165 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36150 3.34269e+13 -2.73279e+08 1858.47 -4.69634e+13 7.70915e+07 -1346.22 3.72944e+13 3.95015e+07 14258.7 GPRESSURE: 36150 3.34269e+13 -2.73279e+08 1868.47 -4.69634e+13 7.70915e+07 -1343.78 3.72944e+13 3.95015e+07 14214 PRESSAVG: 36150 3.34269e+13 -2.73279e+08 2004.83 -4.69634e+13 7.7092e+07 -1181.5 3.72944e+13 3.94996e+07 14417.5 GPRESSAVG: 36150 3.34269e+13 -2.73279e+08 1999.11 -4.69634e+13 7.7092e+07 -1180.17 3.72944e+13 3.94996e+07 14413.2 ENERGY: 36150 7225.5707 13042.5029 5857.3389 89.5386 -31424.1347 99999999.9999 0.0000 0.0000 8270.9957 99999999.9999 295.3139 99999999.9999 99999999.9999 298.9439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36200 3.34269e+13 -2.73279e+08 1420.71 -4.69634e+13 7.70916e+07 -683.166 3.72944e+13 3.94979e+07 13205.4 GPRESSURE: 36200 3.34269e+13 -2.73279e+08 1419.52 -4.69634e+13 7.70916e+07 -713.586 3.72944e+13 3.9498e+07 13135.4 PRESSAVG: 36200 3.34269e+13 -2.73279e+08 1764.51 -4.69634e+13 7.70912e+07 -1085.74 3.72944e+13 3.94992e+07 14055.6 GPRESSAVG: 36200 3.34269e+13 -2.73279e+08 1765.89 -4.69634e+13 7.70912e+07 -1089.1 3.72944e+13 3.94993e+07 14053.6 ENERGY: 36200 7242.8059 12938.1702 5854.1771 97.7250 -31408.2968 99999999.9999 0.0000 0.0000 8377.0707 99999999.9999 299.1013 99999999.9999 99999999.9999 298.7328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36250 3.34269e+13 -2.73278e+08 1946.29 -4.69634e+13 7.70908e+07 -1219.78 3.72944e+13 3.95014e+07 15418.4 GPRESSURE: 36250 3.34269e+13 -2.73278e+08 1938.38 -4.69634e+13 7.70907e+07 -1239.66 3.72944e+13 3.95013e+07 15413.1 PRESSAVG: 36250 3.34269e+13 -2.73279e+08 1682.87 -4.69634e+13 7.70915e+07 -1064.91 3.72944e+13 3.94988e+07 14215.1 GPRESSAVG: 36250 3.34269e+13 -2.73279e+08 1678.92 -4.69634e+13 7.70915e+07 -1061.41 3.72944e+13 3.94988e+07 14210.7 ENERGY: 36250 7229.5597 12945.9554 5832.1130 87.1467 -31405.9191 99999999.9999 0.0000 0.0000 8394.0785 99999999.9999 299.7086 99999999.9999 99999999.9999 298.9851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36300 3.34269e+13 -2.73278e+08 1747.14 -4.69634e+13 7.70918e+07 -1125.81 3.72944e+13 3.94982e+07 14518.5 GPRESSURE: 36300 3.34269e+13 -2.73278e+08 1749.71 -4.69634e+13 7.70918e+07 -1137.45 3.72944e+13 3.94982e+07 14492.8 PRESSAVG: 36300 3.34269e+13 -2.73278e+08 1957.89 -4.69634e+13 7.70913e+07 -1144.92 3.72944e+13 3.94993e+07 14457.9 GPRESSAVG: 36300 3.34269e+13 -2.73278e+08 1958.27 -4.69634e+13 7.70913e+07 -1150.62 3.72944e+13 3.94993e+07 14456.2 ENERGY: 36300 7224.6715 12972.8371 5866.1967 85.8535 -31387.1000 99999999.9999 0.0000 0.0000 8310.4699 99999999.9999 296.7233 99999999.9999 99999999.9999 297.3391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36350 3.34269e+13 -2.73279e+08 1194.63 -4.69634e+13 7.70926e+07 -1292.74 3.72944e+13 3.95004e+07 13535.2 GPRESSURE: 36350 3.34269e+13 -2.73279e+08 1184.33 -4.69634e+13 7.70925e+07 -1274.99 3.72944e+13 3.95005e+07 13481.8 PRESSAVG: 36350 3.34269e+13 -2.73279e+08 1731.44 -4.69634e+13 7.70918e+07 -1563.59 3.72944e+13 3.94995e+07 14205.7 GPRESSAVG: 36350 3.34269e+13 -2.73279e+08 1732.99 -4.69634e+13 7.70918e+07 -1562.91 3.72944e+13 3.94995e+07 14198.7 ENERGY: 36350 7204.2827 12999.3287 5858.8333 90.2392 -31401.6908 99999999.9999 0.0000 0.0000 8322.4038 99999999.9999 297.1494 99999999.9999 99999999.9999 298.0140 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1275.5 LOAD: AVG 2.98306 MAX 3.21996 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.962398 LDB: TIME 1275.5 LOAD: AVG 2.98306 MAX 3.04038 PROXIES: TOTAL 456 MAXPE 14 MAXPATCH 8 Refine 0.962398 PRESSURE: 36400 3.34269e+13 -2.73279e+08 2310.07 -4.69634e+13 7.70925e+07 -743.539 3.72944e+13 3.94986e+07 13952.8 GPRESSURE: 36400 3.34269e+13 -2.73279e+08 2334.81 -4.69634e+13 7.70924e+07 -767.732 3.72944e+13 3.94985e+07 13970.5 PRESSAVG: 36400 3.34269e+13 -2.73279e+08 2004.93 -4.69634e+13 7.70917e+07 -731.498 3.72944e+13 3.94993e+07 14074.8 GPRESSAVG: 36400 3.34269e+13 -2.73279e+08 2003.59 -4.69634e+13 7.70917e+07 -728.493 3.72944e+13 3.94993e+07 14071.8 ENERGY: 36400 7200.3023 12971.4251 5870.2486 89.6812 -31416.2750 99999999.9999 0.0000 0.0000 8383.0696 99999999.9999 299.3155 99999999.9999 99999999.9999 299.0014 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36450 3.34269e+13 -2.73278e+08 1937.13 -4.69634e+13 7.70918e+07 -1184.2 3.72944e+13 3.95015e+07 13430.5 GPRESSURE: 36450 3.34269e+13 -2.73278e+08 1919.4 -4.69634e+13 7.70917e+07 -1198.71 3.72944e+13 3.95014e+07 13412.3 PRESSAVG: 36450 3.34269e+13 -2.73279e+08 1962.31 -4.69634e+13 7.70919e+07 -1162.98 3.72944e+13 3.94997e+07 14233.9 GPRESSAVG: 36450 3.34269e+13 -2.73279e+08 1964.61 -4.69634e+13 7.70919e+07 -1166.36 3.72944e+13 3.94997e+07 14231.4 ENERGY: 36450 7200.8432 12995.6251 5843.1375 89.1546 -31435.1908 99999999.9999 0.0000 0.0000 8457.0105 99999999.9999 301.9555 99999999.9999 99999999.9999 298.0903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36500 3.34269e+13 -2.73279e+08 1893.46 -4.69634e+13 7.70919e+07 -2086.1 3.72944e+13 3.94983e+07 14180.6 GPRESSURE: 36500 3.34269e+13 -2.73279e+08 1929.36 -4.69634e+13 7.70919e+07 -2088.91 3.72944e+13 3.94984e+07 14186.7 PRESSAVG: 36500 3.34269e+13 -2.73278e+08 2035.37 -4.69634e+13 7.70915e+07 -1640.92 3.72944e+13 3.94995e+07 14383.3 GPRESSAVG: 36500 3.34269e+13 -2.73278e+08 2034.88 -4.69634e+13 7.70915e+07 -1637.51 3.72944e+13 3.94995e+07 14381.7 TIMING: 36500 CPU: 1252.84, 0.0331185/step Wall: 1252.84, 0.0331185/step, 1.97331 hours remaining, 70139 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36500 7250.0100 12957.8435 5870.0550 88.8511 -31418.2966 99999999.9999 0.0000 0.0000 8348.4987 99999999.9999 298.0811 99999999.9999 99999999.9999 298.6133 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36550 3.34269e+13 -2.73278e+08 1357.54 -4.69634e+13 7.7091e+07 -806.986 3.72944e+13 3.95e+07 13675.5 GPRESSURE: 36550 3.34269e+13 -2.73278e+08 1311.28 -4.69634e+13 7.7091e+07 -784.451 3.72944e+13 3.94999e+07 13652.7 PRESSAVG: 36550 3.34269e+13 -2.73278e+08 1807.71 -4.69634e+13 7.70913e+07 -1292.91 3.72944e+13 3.94994e+07 14227.7 GPRESSAVG: 36550 3.34269e+13 -2.73278e+08 1805.93 -4.69634e+13 7.70913e+07 -1293 3.72944e+13 3.94994e+07 14222.9 ENERGY: 36550 7245.5516 12917.8045 5856.4064 87.7357 -31441.2933 99999999.9999 0.0000 0.0000 8423.9605 99999999.9999 300.7755 99999999.9999 99999999.9999 298.9458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36600 3.34269e+13 -2.73279e+08 1479.32 -4.69634e+13 7.70921e+07 -1368.83 3.72944e+13 3.94978e+07 14708.6 GPRESSURE: 36600 3.34269e+13 -2.73279e+08 1471.67 -4.69634e+13 7.70921e+07 -1372.66 3.72944e+13 3.94978e+07 14695.9 PRESSAVG: 36600 3.34269e+13 -2.73279e+08 1834.36 -4.69634e+13 7.70915e+07 -1000.96 3.72944e+13 3.94993e+07 14037 GPRESSAVG: 36600 3.34269e+13 -2.73279e+08 1839.08 -4.69634e+13 7.70915e+07 -999.848 3.72944e+13 3.94993e+07 14033.2 ENERGY: 36600 7175.7023 12925.0984 5906.4067 81.7294 -31414.9825 99999999.9999 0.0000 0.0000 8350.8389 99999999.9999 298.1647 99999999.9999 99999999.9999 298.9198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36650 3.34269e+13 -2.73279e+08 2043.29 -4.69634e+13 7.70923e+07 -1718.9 3.72944e+13 3.94994e+07 14186.3 GPRESSURE: 36650 3.34269e+13 -2.73279e+08 1962.24 -4.69634e+13 7.70923e+07 -1732.26 3.72944e+13 3.94994e+07 14212.2 PRESSAVG: 36650 3.34269e+13 -2.73279e+08 2085.74 -4.69634e+13 7.70915e+07 -1491.98 3.72944e+13 3.94995e+07 14322 GPRESSAVG: 36650 3.34269e+13 -2.73279e+08 2081.98 -4.69634e+13 7.70915e+07 -1493.83 3.72944e+13 3.94995e+07 14323.2 ENERGY: 36650 7190.5777 12854.7951 5894.5948 92.3267 -31405.8872 99999999.9999 0.0000 0.0000 8446.9143 99999999.9999 301.5950 99999999.9999 99999999.9999 297.4528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36700 3.34269e+13 -2.73279e+08 2285.28 -4.69634e+13 7.70912e+07 -1159.67 3.72944e+13 3.95002e+07 14282.1 GPRESSURE: 36700 3.34269e+13 -2.73279e+08 2270.75 -4.69634e+13 7.70913e+07 -1135.84 3.72944e+13 3.95002e+07 14294.3 PRESSAVG: 36700 3.34269e+13 -2.73279e+08 2033.21 -4.69634e+13 7.70916e+07 -1364.75 3.72944e+13 3.94993e+07 14361.1 GPRESSAVG: 36700 3.34269e+13 -2.73279e+08 2033.91 -4.69634e+13 7.70916e+07 -1361.13 3.72944e+13 3.94993e+07 14354.2 ENERGY: 36700 7234.2402 13008.6019 5861.2707 100.9983 -31424.2713 99999999.9999 0.0000 0.0000 8376.7193 99999999.9999 299.0888 99999999.9999 99999999.9999 298.1168 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36750 3.34269e+13 -2.73278e+08 2630.81 -4.69634e+13 7.70912e+07 -1320.43 3.72944e+13 3.94989e+07 13373.6 GPRESSURE: 36750 3.34269e+13 -2.73278e+08 2627.03 -4.69634e+13 7.70912e+07 -1322.82 3.72944e+13 3.9499e+07 13320 PRESSAVG: 36750 3.34269e+13 -2.73278e+08 1972.72 -4.69634e+13 7.70911e+07 -1378.23 3.72944e+13 3.94991e+07 14499.8 GPRESSAVG: 36750 3.34269e+13 -2.73278e+08 1975.79 -4.69634e+13 7.70911e+07 -1380.37 3.72944e+13 3.94991e+07 14496.9 ENERGY: 36750 7149.7755 13057.2900 5846.9579 96.0644 -31379.8068 99999999.9999 0.0000 0.0000 8415.9612 99999999.9999 300.4899 99999999.9999 99999999.9999 299.9380 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36800 3.34269e+13 -2.73279e+08 1626.03 -4.69634e+13 7.70917e+07 -603.263 3.72944e+13 3.94999e+07 14470.5 GPRESSURE: 36800 3.34269e+13 -2.73279e+08 1572.01 -4.69634e+13 7.70917e+07 -600.86 3.72944e+13 3.94999e+07 14510 PRESSAVG: 36800 3.34269e+13 -2.73279e+08 1767.34 -4.69634e+13 7.70919e+07 -1125.58 3.72944e+13 3.94994e+07 14210.4 GPRESSAVG: 36800 3.34269e+13 -2.73279e+08 1766.05 -4.69634e+13 7.70919e+07 -1125.64 3.72944e+13 3.94994e+07 14205.5 ENERGY: 36800 7205.2690 13042.1852 5902.9061 102.3893 -31403.1780 99999999.9999 0.0000 0.0000 8386.4419 99999999.9999 299.4359 99999999.9999 99999999.9999 300.7689 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36850 3.34269e+13 -2.7328e+08 1681.26 -4.69634e+13 7.70923e+07 -1308.1 3.72944e+13 3.9499e+07 13713.1 GPRESSURE: 36850 3.34269e+13 -2.7328e+08 1578.92 -4.69634e+13 7.70922e+07 -1333.47 3.72944e+13 3.94989e+07 13718.9 PRESSAVG: 36850 3.34269e+13 -2.73279e+08 1865.62 -4.69634e+13 7.70919e+07 -970.248 3.72944e+13 3.94994e+07 14070.2 GPRESSAVG: 36850 3.34269e+13 -2.73279e+08 1865.93 -4.69634e+13 7.70919e+07 -970.786 3.72944e+13 3.94994e+07 14064 ENERGY: 36850 7209.6165 13056.0183 5869.7722 100.2327 -31409.4072 99999999.9999 0.0000 0.0000 8456.6430 99999999.9999 301.9424 99999999.9999 99999999.9999 301.7048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36900 3.34269e+13 -2.73278e+08 1506.27 -4.69634e+13 7.70907e+07 -739.696 3.72944e+13 3.9499e+07 14192.7 GPRESSURE: 36900 3.34269e+13 -2.73278e+08 1502.03 -4.69634e+13 7.70907e+07 -734.545 3.72944e+13 3.9499e+07 14096.6 PRESSAVG: 36900 3.34269e+13 -2.73279e+08 1885.31 -4.69634e+13 7.70916e+07 -1260.92 3.72944e+13 3.94993e+07 14407.3 GPRESSAVG: 36900 3.34269e+13 -2.73279e+08 1885.86 -4.69634e+13 7.70916e+07 -1260.42 3.72944e+13 3.94993e+07 14403.8 ENERGY: 36900 7180.2447 12974.4593 5863.5612 91.9261 -31425.3426 99999999.9999 0.0000 0.0000 8585.1298 99999999.9999 306.5300 99999999.9999 99999999.9999 302.6634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 36950 3.34269e+13 -2.73278e+08 2405.34 -4.69634e+13 7.70909e+07 -1078.88 3.72944e+13 3.95009e+07 15025.2 GPRESSURE: 36950 3.34269e+13 -2.73278e+08 2416.28 -4.69634e+13 7.70909e+07 -1074.39 3.72944e+13 3.95009e+07 15025.6 PRESSAVG: 36950 3.34269e+13 -2.73278e+08 1838.66 -4.69634e+13 7.70914e+07 -1500.48 3.72944e+13 3.94994e+07 13972.9 GPRESSAVG: 36950 3.34269e+13 -2.73278e+08 1838.76 -4.69634e+13 7.70914e+07 -1500.11 3.72944e+13 3.94994e+07 13968.4 ENERGY: 36950 7193.0763 13034.1742 5847.1827 78.0434 -31405.6518 99999999.9999 0.0000 0.0000 8552.1349 99999999.9999 305.3519 99999999.9999 99999999.9999 303.2081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37000 3.34269e+13 -2.73279e+08 1240.84 -4.69634e+13 7.70918e+07 -1810.66 3.72944e+13 3.94995e+07 14740.2 GPRESSURE: 37000 3.34269e+13 -2.73279e+08 1183.33 -4.69634e+13 7.70918e+07 -1846.96 3.72944e+13 3.94995e+07 14722.8 PRESSAVG: 37000 3.34269e+13 -2.73279e+08 1974.37 -4.69634e+13 7.70916e+07 -1315.58 3.72944e+13 3.94995e+07 14082.4 GPRESSAVG: 37000 3.34269e+13 -2.73279e+08 1973.13 -4.69634e+13 7.70916e+07 -1315.4 3.72944e+13 3.94995e+07 14080.5 TIMING: 37000 CPU: 1269.42, 0.0331678/step Wall: 1269.42, 0.0331678/step, 1.97164 hours remaining, 70197 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37000 7216.5917 13030.1648 5805.8814 92.3727 -31433.4142 99999999.9999 0.0000 0.0000 8521.1270 99999999.9999 304.2448 99999999.9999 99999999.9999 302.5943 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37050 3.34269e+13 -2.73279e+08 1985.26 -4.69634e+13 7.70921e+07 -1646.47 3.72944e+13 3.94989e+07 13700.5 GPRESSURE: 37050 3.34269e+13 -2.73279e+08 1930.47 -4.69634e+13 7.70921e+07 -1653.51 3.72944e+13 3.9499e+07 13702.8 PRESSAVG: 37050 3.34269e+13 -2.73279e+08 1850.25 -4.69634e+13 7.70915e+07 -1129.08 3.72944e+13 3.94995e+07 14144.2 GPRESSAVG: 37050 3.34269e+13 -2.73279e+08 1850.46 -4.69634e+13 7.70915e+07 -1131 3.72944e+13 3.94995e+07 14141.3 ENERGY: 37050 7163.5823 12970.8309 5805.4304 93.0123 -31362.1106 99999999.9999 0.0000 0.0000 8474.9947 99999999.9999 302.5977 99999999.9999 99999999.9999 301.3725 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37100 3.34269e+13 -2.73279e+08 2404.07 -4.69634e+13 7.7092e+07 -1024.23 3.72944e+13 3.94992e+07 14412 GPRESSURE: 37100 3.34269e+13 -2.73279e+08 2398.83 -4.69634e+13 7.70921e+07 -1065.17 3.72944e+13 3.94991e+07 14437.7 PRESSAVG: 37100 3.34269e+13 -2.73278e+08 2065.6 -4.69634e+13 7.70915e+07 -1167.54 3.72944e+13 3.94993e+07 14409.2 GPRESSAVG: 37100 3.34269e+13 -2.73278e+08 2065.44 -4.69634e+13 7.70915e+07 -1165.61 3.72944e+13 3.94993e+07 14407.7 ENERGY: 37100 7183.3818 13105.1143 5808.3329 101.8029 -31405.7537 99999999.9999 0.0000 0.0000 8342.2273 99999999.9999 297.8572 99999999.9999 99999999.9999 300.7554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37150 3.34269e+13 -2.73278e+08 2388.15 -4.69634e+13 7.70918e+07 -1479.57 3.72944e+13 3.94985e+07 14863.8 GPRESSURE: 37150 3.34269e+13 -2.73278e+08 2391.45 -4.69634e+13 7.70917e+07 -1454.1 3.72944e+13 3.94985e+07 14863.5 PRESSAVG: 37150 3.34269e+13 -2.73279e+08 2012.1 -4.69634e+13 7.70914e+07 -1249.68 3.72944e+13 3.94988e+07 14369.7 GPRESSAVG: 37150 3.34269e+13 -2.73279e+08 2013.54 -4.69634e+13 7.70914e+07 -1254.43 3.72944e+13 3.94988e+07 14362.9 ENERGY: 37150 7158.6713 12990.6014 5863.3318 91.5128 -31387.2443 99999999.9999 0.0000 0.0000 8464.6272 99999999.9999 302.2275 99999999.9999 99999999.9999 300.1529 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37200 3.34269e+13 -2.73279e+08 2052.53 -4.69634e+13 7.70915e+07 -677.648 3.72944e+13 3.94986e+07 15087.6 GPRESSURE: 37200 3.34269e+13 -2.73279e+08 2021.29 -4.69634e+13 7.70916e+07 -605.402 3.72944e+13 3.94986e+07 15037.4 PRESSAVG: 37200 3.34269e+13 -2.73279e+08 2098.89 -4.69634e+13 7.70916e+07 -1125.48 3.72944e+13 3.94993e+07 14506.5 GPRESSAVG: 37200 3.34269e+13 -2.73279e+08 2095.14 -4.69634e+13 7.70916e+07 -1121.1 3.72944e+13 3.94993e+07 14503.9 ENERGY: 37200 7192.4890 13023.6059 5837.8625 96.0720 -31400.7813 99999999.9999 0.0000 0.0000 8398.2756 99999999.9999 299.8584 99999999.9999 99999999.9999 300.4224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37250 3.34269e+13 -2.73278e+08 2512.19 -4.69634e+13 7.70918e+07 -1281.16 3.72944e+13 3.94992e+07 14639.5 GPRESSURE: 37250 3.34269e+13 -2.73278e+08 2461.49 -4.69634e+13 7.70917e+07 -1274.22 3.72944e+13 3.94992e+07 14647.1 PRESSAVG: 37250 3.34269e+13 -2.73278e+08 1987.85 -4.69634e+13 7.70917e+07 -1213.14 3.72944e+13 3.94989e+07 14223.3 GPRESSAVG: 37250 3.34269e+13 -2.73278e+08 1985.92 -4.69634e+13 7.70917e+07 -1214.28 3.72944e+13 3.94989e+07 14218.9 ENERGY: 37250 7231.0504 13024.1679 5820.5355 91.8085 -31412.7856 99999999.9999 0.0000 0.0000 8448.9137 99999999.9999 301.6664 99999999.9999 99999999.9999 301.0275 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37300 3.34269e+13 -2.73278e+08 1579.83 -4.69634e+13 7.70918e+07 -513.381 3.72944e+13 3.94993e+07 14136.5 GPRESSURE: 37300 3.34269e+13 -2.73278e+08 1604.87 -4.69634e+13 7.70918e+07 -506.46 3.72944e+13 3.94992e+07 14165.7 PRESSAVG: 37300 3.34269e+13 -2.73278e+08 2014.37 -4.69634e+13 7.70913e+07 -1039.35 3.72944e+13 3.94993e+07 14467.7 GPRESSAVG: 37300 3.34269e+13 -2.73278e+08 2020.24 -4.69634e+13 7.70913e+07 -1042.83 3.72944e+13 3.94993e+07 14466.2 ENERGY: 37300 7213.3400 13104.3280 5830.2556 95.2886 -31424.2562 99999999.9999 0.0000 0.0000 8335.5466 99999999.9999 297.6187 99999999.9999 99999999.9999 301.3020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37350 3.34269e+13 -2.73278e+08 1802.28 -4.69634e+13 7.70926e+07 -1212.1 3.72944e+13 3.95002e+07 14355.9 GPRESSURE: 37350 3.34269e+13 -2.73278e+08 1820.91 -4.69634e+13 7.70927e+07 -1161.95 3.72944e+13 3.95002e+07 14309.9 PRESSAVG: 37350 3.34269e+13 -2.73279e+08 1744.72 -4.69634e+13 7.70912e+07 -1371.83 3.72944e+13 3.94995e+07 14367.9 GPRESSAVG: 37350 3.34269e+13 -2.73279e+08 1743.12 -4.69634e+13 7.70912e+07 -1370.18 3.72944e+13 3.94995e+07 14361 ENERGY: 37350 7171.9025 13104.0668 5861.8905 90.8511 -31382.8259 99999999.9999 0.0000 0.0000 8328.1426 99999999.9999 297.3543 99999999.9999 99999999.9999 299.5575 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37400 3.34269e+13 -2.73279e+08 3035.59 -4.69634e+13 7.70921e+07 -1435.41 3.72944e+13 3.95004e+07 15104.4 GPRESSURE: 37400 3.34269e+13 -2.73279e+08 3020.78 -4.69634e+13 7.70922e+07 -1407.29 3.72944e+13 3.95004e+07 15038.1 PRESSAVG: 37400 3.34269e+13 -2.73279e+08 1895.97 -4.69634e+13 7.70917e+07 -1609.12 3.72944e+13 3.94995e+07 14193.8 GPRESSAVG: 37400 3.34269e+13 -2.73279e+08 1893.2 -4.69634e+13 7.70917e+07 -1607.88 3.72944e+13 3.94995e+07 14190.6 ENERGY: 37400 7198.0139 12938.8146 5812.4023 89.0241 -31374.0652 99999999.9999 0.0000 0.0000 8447.9449 99999999.9999 301.6318 99999999.9999 99999999.9999 299.3209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37450 3.34269e+13 -2.73279e+08 1808.33 -4.69634e+13 7.70911e+07 -1070.33 3.72944e+13 3.94993e+07 13637.8 GPRESSURE: 37450 3.34269e+13 -2.73279e+08 1769.07 -4.69634e+13 7.70912e+07 -1070.73 3.72944e+13 3.94992e+07 13635.1 PRESSAVG: 37450 3.34269e+13 -2.73279e+08 1832.12 -4.69634e+13 7.70917e+07 -1386.14 3.72944e+13 3.94993e+07 14494 GPRESSAVG: 37450 3.34269e+13 -2.73279e+08 1830.64 -4.69634e+13 7.70917e+07 -1387.69 3.72944e+13 3.94993e+07 14488.8 ENERGY: 37450 7188.1242 13030.5564 5881.9778 91.5220 -31381.1088 99999999.9999 0.0000 0.0000 8355.9982 99999999.9999 298.3489 99999999.9999 99999999.9999 299.9594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37500 3.34269e+13 -2.73279e+08 2014.08 -4.69634e+13 7.70914e+07 -1099.86 3.72944e+13 3.94998e+07 14671.1 GPRESSURE: 37500 3.34269e+13 -2.73279e+08 2011.62 -4.69634e+13 7.70914e+07 -1115.76 3.72944e+13 3.94998e+07 14755 PRESSAVG: 37500 3.34269e+13 -2.73279e+08 2219.9 -4.69634e+13 7.70915e+07 -1278.89 3.72944e+13 3.94993e+07 14207.1 GPRESSAVG: 37500 3.34269e+13 -2.73279e+08 2224.95 -4.69634e+13 7.70915e+07 -1275.92 3.72944e+13 3.94992e+07 14206.6 TIMING: 37500 CPU: 1285.98, 0.0331162/step Wall: 1285.98, 0.0331162/step, 1.96397 hours remaining, 70061 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37500 7200.7784 13125.2227 5871.5265 91.0666 -31457.5394 99999999.9999 0.0000 0.0000 8322.5636 99999999.9999 297.1551 99999999.9999 99999999.9999 299.2836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37550 3.34269e+13 -2.73278e+08 2388.35 -4.69634e+13 7.70909e+07 -1522.23 3.72944e+13 3.94988e+07 13452.7 GPRESSURE: 37550 3.34269e+13 -2.73278e+08 2404.64 -4.69634e+13 7.7091e+07 -1512.66 3.72944e+13 3.94988e+07 13527.6 PRESSAVG: 37550 3.34269e+13 -2.73278e+08 1604.62 -4.69634e+13 7.70916e+07 -1202.51 3.72944e+13 3.94995e+07 13821.9 GPRESSAVG: 37550 3.34269e+13 -2.73278e+08 1606.65 -4.69634e+13 7.70916e+07 -1204.67 3.72944e+13 3.94995e+07 13816.6 ENERGY: 37550 7258.1517 13153.2051 5824.8090 86.9603 -31437.2236 99999999.9999 0.0000 0.0000 8381.1778 99999999.9999 299.2479 99999999.9999 99999999.9999 301.0026 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37600 3.34269e+13 -2.73279e+08 2503.92 -4.69634e+13 7.70912e+07 -2017.03 3.72944e+13 3.94989e+07 14521.1 GPRESSURE: 37600 3.34269e+13 -2.73279e+08 2526.71 -4.69634e+13 7.70911e+07 -1997.89 3.72944e+13 3.9499e+07 14532.6 PRESSAVG: 37600 3.34269e+13 -2.73279e+08 1863.38 -4.69634e+13 7.70912e+07 -1451.72 3.72944e+13 3.9499e+07 14340.3 GPRESSAVG: 37600 3.34269e+13 -2.73279e+08 1861.86 -4.69634e+13 7.70912e+07 -1449.43 3.72944e+13 3.9499e+07 14339.9 ENERGY: 37600 7197.3444 13017.4321 5833.8003 82.5152 -31416.5770 99999999.9999 0.0000 0.0000 8412.8689 99999999.9999 300.3795 99999999.9999 99999999.9999 301.5672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37650 3.34269e+13 -2.73279e+08 1912.65 -4.69634e+13 7.70917e+07 -1437.55 3.72944e+13 3.94994e+07 13588.9 GPRESSURE: 37650 3.34269e+13 -2.73279e+08 1926.76 -4.69634e+13 7.70917e+07 -1449.59 3.72944e+13 3.94994e+07 13593.2 PRESSAVG: 37650 3.34269e+13 -2.73279e+08 1866.58 -4.69634e+13 7.70912e+07 -1194.66 3.72944e+13 3.94996e+07 14345.7 GPRESSAVG: 37650 3.34269e+13 -2.73279e+08 1869.08 -4.69634e+13 7.70912e+07 -1195.72 3.72944e+13 3.94996e+07 14337.7 ENERGY: 37650 7198.8902 13117.3224 5802.6428 86.9961 -31390.2928 99999999.9999 0.0000 0.0000 8416.4577 99999999.9999 300.5076 99999999.9999 99999999.9999 300.7999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37700 3.34269e+13 -2.7328e+08 2025.61 -4.69634e+13 7.70922e+07 -1369.64 3.72944e+13 3.94979e+07 14972.5 GPRESSURE: 37700 3.34269e+13 -2.7328e+08 1995.31 -4.69634e+13 7.70922e+07 -1380.76 3.72944e+13 3.9498e+07 14999.6 PRESSAVG: 37700 3.34269e+13 -2.73279e+08 2032.24 -4.69634e+13 7.70916e+07 -1138.04 3.72944e+13 3.94993e+07 14338.8 GPRESSAVG: 37700 3.34269e+13 -2.73279e+08 2029.33 -4.69634e+13 7.70916e+07 -1140.17 3.72944e+13 3.94993e+07 14337.2 ENERGY: 37700 7158.1889 13057.5738 5845.0004 91.5282 -31390.4258 99999999.9999 0.0000 0.0000 8454.0181 99999999.9999 301.8487 99999999.9999 99999999.9999 301.4145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37750 3.34269e+13 -2.73279e+08 1962.57 -4.69634e+13 7.70914e+07 -1725.3 3.72944e+13 3.94988e+07 14513.6 GPRESSURE: 37750 3.34269e+13 -2.73279e+08 1975.62 -4.69634e+13 7.70914e+07 -1753.39 3.72944e+13 3.94988e+07 14540.3 PRESSAVG: 37750 3.34269e+13 -2.73279e+08 1921.35 -4.69634e+13 7.70915e+07 -1512.32 3.72944e+13 3.94994e+07 14499.2 GPRESSAVG: 37750 3.34269e+13 -2.73279e+08 1921.07 -4.69634e+13 7.70915e+07 -1508.02 3.72944e+13 3.94994e+07 14497.2 ENERGY: 37750 7183.2847 13043.2297 5837.5570 92.2238 -31408.0393 99999999.9999 0.0000 0.0000 8476.1406 99999999.9999 302.6386 99999999.9999 99999999.9999 302.3623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37800 3.34269e+13 -2.73279e+08 1597.87 -4.69634e+13 7.70915e+07 -1305.92 3.72944e+13 3.94998e+07 13812.3 GPRESSURE: 37800 3.34269e+13 -2.73279e+08 1555.08 -4.69634e+13 7.70915e+07 -1370.23 3.72944e+13 3.94998e+07 13753.4 PRESSAVG: 37800 3.34269e+13 -2.73279e+08 1855.35 -4.69634e+13 7.70916e+07 -1104.68 3.72944e+13 3.94995e+07 14514.6 GPRESSAVG: 37800 3.34269e+13 -2.73279e+08 1853.11 -4.69634e+13 7.70916e+07 -1107.61 3.72944e+13 3.94995e+07 14507.3 ENERGY: 37800 7181.3484 13067.5464 5826.9204 93.2193 -31419.3087 99999999.9999 0.0000 0.0000 8335.4822 99999999.9999 297.6164 99999999.9999 99999999.9999 300.8344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37850 3.34269e+13 -2.7328e+08 1982.23 -4.69634e+13 7.70914e+07 -1272.81 3.72944e+13 3.94994e+07 13725.8 GPRESSURE: 37850 3.34269e+13 -2.7328e+08 1984.3 -4.69634e+13 7.70914e+07 -1258.65 3.72944e+13 3.94994e+07 13729.7 PRESSAVG: 37850 3.34269e+13 -2.73279e+08 1944.57 -4.69634e+13 7.70913e+07 -1403.78 3.72944e+13 3.94993e+07 13856.8 GPRESSAVG: 37850 3.34269e+13 -2.73279e+08 1942.59 -4.69634e+13 7.70913e+07 -1402.52 3.72944e+13 3.94993e+07 13855.9 ENERGY: 37850 7174.6447 13032.1754 5801.5621 100.8006 -31430.5813 99999999.9999 0.0000 0.0000 8484.4344 99999999.9999 302.9347 99999999.9999 99999999.9999 300.2203 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37900 3.34269e+13 -2.73279e+08 2020.03 -4.69634e+13 7.70913e+07 -1892.63 3.72944e+13 3.94995e+07 15121.8 GPRESSURE: 37900 3.34269e+13 -2.73279e+08 2046.49 -4.69634e+13 7.70913e+07 -1916.04 3.72944e+13 3.94995e+07 15075.5 PRESSAVG: 37900 3.34269e+13 -2.73279e+08 1996.52 -4.69634e+13 7.70912e+07 -1343.67 3.72944e+13 3.94992e+07 14300.8 GPRESSAVG: 37900 3.34269e+13 -2.73279e+08 1999.55 -4.69634e+13 7.70912e+07 -1343.9 3.72944e+13 3.94992e+07 14298.8 ENERGY: 37900 7172.0414 13027.2286 5818.9261 84.0277 -31397.8494 99999999.9999 0.0000 0.0000 8450.1944 99999999.9999 301.7122 99999999.9999 99999999.9999 299.8349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 37950 3.34269e+13 -2.73279e+08 1738.53 -4.69634e+13 7.70903e+07 -890.329 3.72944e+13 3.94994e+07 14885.1 GPRESSURE: 37950 3.34269e+13 -2.73279e+08 1741.65 -4.69634e+13 7.70904e+07 -880.066 3.72944e+13 3.94993e+07 14874.3 PRESSAVG: 37950 3.34269e+13 -2.73279e+08 1929.92 -4.69634e+13 7.70911e+07 -1185.85 3.72944e+13 3.94989e+07 14563.4 GPRESSAVG: 37950 3.34269e+13 -2.73279e+08 1927.89 -4.69634e+13 7.70911e+07 -1184.1 3.72944e+13 3.94989e+07 14558.4 ENERGY: 37950 7244.9182 13044.3620 5799.4351 90.5389 -31411.6570 99999999.9999 0.0000 0.0000 8460.0232 99999999.9999 302.0631 99999999.9999 99999999.9999 300.3204 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38000 3.34269e+13 -2.73279e+08 2197.93 -4.69634e+13 7.70913e+07 -1168.53 3.72944e+13 3.94999e+07 13704.1 GPRESSURE: 38000 3.34269e+13 -2.73279e+08 2214.78 -4.69634e+13 7.70912e+07 -1167.85 3.72944e+13 3.95e+07 13732.5 PRESSAVG: 38000 3.34269e+13 -2.73279e+08 1726.41 -4.69634e+13 7.70915e+07 -1339.08 3.72944e+13 3.94994e+07 14344.6 GPRESSAVG: 38000 3.34269e+13 -2.73279e+08 1730.79 -4.69634e+13 7.70915e+07 -1340.18 3.72944e+13 3.94994e+07 14341.5 TIMING: 38000 CPU: 1302.55, 0.0331334/step Wall: 1302.55, 0.0331334/step, 1.96039 hours remaining, 70221 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 7194.4162 13060.3538 5858.2059 95.9318 -31399.7244 99999999.9999 0.0000 0.0000 8439.5738 99999999.9999 301.3330 99999999.9999 99999999.9999 299.9970 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38050 3.34269e+13 -2.73278e+08 1724.62 -4.69634e+13 7.70911e+07 -848.49 3.72944e+13 3.94985e+07 13523.8 GPRESSURE: 38050 3.34269e+13 -2.73278e+08 1705.44 -4.69634e+13 7.70911e+07 -835.567 3.72944e+13 3.94984e+07 13570.3 PRESSAVG: 38050 3.34269e+13 -2.73279e+08 2396.04 -4.69634e+13 7.70915e+07 -1144.79 3.72944e+13 3.94989e+07 14398.1 GPRESSAVG: 38050 3.34269e+13 -2.73279e+08 2393.61 -4.69634e+13 7.70915e+07 -1145.45 3.72944e+13 3.94989e+07 14401.7 ENERGY: 38050 7208.3132 13076.7536 5817.0800 101.5390 -31398.5909 99999999.9999 0.0000 0.0000 8491.1163 99999999.9999 303.1733 99999999.9999 99999999.9999 300.6934 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38100 3.34269e+13 -2.73278e+08 1656.26 -4.69634e+13 7.70914e+07 -993.591 3.72944e+13 3.94983e+07 13873.7 GPRESSURE: 38100 3.34269e+13 -2.73278e+08 1663.58 -4.69634e+13 7.70914e+07 -1021.15 3.72944e+13 3.94984e+07 13866.8 PRESSAVG: 38100 3.34269e+13 -2.73278e+08 1714.5 -4.69634e+13 7.70917e+07 -1127.9 3.72944e+13 3.94992e+07 14068.5 GPRESSAVG: 38100 3.34269e+13 -2.73278e+08 1716.5 -4.69634e+13 7.70917e+07 -1125.77 3.72944e+13 3.94992e+07 14059.1 ENERGY: 38100 7193.6121 13053.2217 5812.9206 91.5290 -31373.2480 99999999.9999 0.0000 0.0000 8538.8932 99999999.9999 304.8791 99999999.9999 99999999.9999 302.5398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38150 3.34269e+13 -2.73278e+08 1148.27 -4.69634e+13 7.70913e+07 -1258.31 3.72944e+13 3.94993e+07 14431.3 GPRESSURE: 38150 3.34269e+13 -2.73278e+08 1170.2 -4.69634e+13 7.70913e+07 -1319.17 3.72944e+13 3.94993e+07 14474.2 PRESSAVG: 38150 3.34269e+13 -2.73279e+08 1791.21 -4.69634e+13 7.70917e+07 -1427.27 3.72944e+13 3.94988e+07 14311.3 GPRESSAVG: 38150 3.34269e+13 -2.73279e+08 1792.56 -4.69634e+13 7.70917e+07 -1429.86 3.72944e+13 3.94988e+07 14309.6 ENERGY: 38150 7221.6198 13052.3866 5833.0202 93.2030 -31408.7230 99999999.9999 0.0000 0.0000 8463.3056 99999999.9999 302.1803 99999999.9999 99999999.9999 302.8719 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38200 3.34269e+13 -2.73279e+08 1970.89 -4.69634e+13 7.70918e+07 -1332.1 3.72944e+13 3.95006e+07 13665.9 GPRESSURE: 38200 3.34269e+13 -2.73279e+08 1989.89 -4.69634e+13 7.70918e+07 -1359.08 3.72944e+13 3.95006e+07 13671.3 PRESSAVG: 38200 3.34269e+13 -2.73279e+08 1775.29 -4.69634e+13 7.70915e+07 -1228.73 3.72944e+13 3.94993e+07 14144.7 GPRESSAVG: 38200 3.34269e+13 -2.73279e+08 1773.11 -4.69634e+13 7.70915e+07 -1229.99 3.72944e+13 3.94993e+07 14144.4 ENERGY: 38200 7210.7764 12995.2890 5814.9947 79.6699 -31416.5449 99999999.9999 0.0000 0.0000 8564.2512 99999999.9999 305.7845 99999999.9999 99999999.9999 302.3997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38250 3.34269e+13 -2.73278e+08 2218.4 -4.69634e+13 7.70921e+07 -1306.47 3.72944e+13 3.94994e+07 13077.7 GPRESSURE: 38250 3.34269e+13 -2.73278e+08 2166.44 -4.69634e+13 7.70921e+07 -1276.15 3.72944e+13 3.94994e+07 13036.7 PRESSAVG: 38250 3.34269e+13 -2.73279e+08 1845.64 -4.69634e+13 7.70914e+07 -1119.65 3.72944e+13 3.94987e+07 14274.6 GPRESSAVG: 38250 3.34269e+13 -2.73279e+08 1849.04 -4.69634e+13 7.70914e+07 -1120.76 3.72944e+13 3.94987e+07 14269.5 ENERGY: 38250 7217.2562 13056.4546 5844.6413 83.5432 -31370.3549 99999999.9999 0.0000 0.0000 8371.0641 99999999.9999 298.8868 99999999.9999 99999999.9999 301.6158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38300 3.34269e+13 -2.73279e+08 2027.5 -4.69634e+13 7.7092e+07 -1214.52 3.72944e+13 3.94986e+07 14931.1 GPRESSURE: 38300 3.34269e+13 -2.73279e+08 2027.82 -4.69634e+13 7.7092e+07 -1238.87 3.72944e+13 3.94987e+07 14909.9 PRESSAVG: 38300 3.34269e+13 -2.73279e+08 1915.95 -4.69634e+13 7.70917e+07 -1576.27 3.72944e+13 3.94997e+07 14045 GPRESSAVG: 38300 3.34269e+13 -2.73279e+08 1913.16 -4.69634e+13 7.70917e+07 -1576.75 3.72944e+13 3.94997e+07 14041.7 ENERGY: 38300 7186.5645 13066.0795 5806.8520 93.2116 -31400.6942 99999999.9999 0.0000 0.0000 8391.9792 99999999.9999 299.6336 99999999.9999 99999999.9999 300.0823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38350 3.34269e+13 -2.73279e+08 2342.29 -4.69634e+13 7.70917e+07 -1655.2 3.72944e+13 3.95016e+07 15157.7 GPRESSURE: 38350 3.34269e+13 -2.73278e+08 2361.57 -4.69634e+13 7.70917e+07 -1718.82 3.72944e+13 3.95016e+07 15148.1 PRESSAVG: 38350 3.34269e+13 -2.73278e+08 2216.23 -4.69634e+13 7.70916e+07 -1265.68 3.72944e+13 3.94992e+07 14419.5 GPRESSAVG: 38350 3.34269e+13 -2.73278e+08 2217.08 -4.69634e+13 7.70916e+07 -1266.09 3.72944e+13 3.94992e+07 14414.6 ENERGY: 38350 7216.5331 12985.1760 5828.1796 89.1432 -31373.7391 99999999.9999 0.0000 0.0000 8434.3105 99999999.9999 301.1450 99999999.9999 99999999.9999 300.2217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38400 3.34269e+13 -2.73279e+08 2271.8 -4.69634e+13 7.70914e+07 -1168.99 3.72944e+13 3.94992e+07 14852.9 GPRESSURE: 38400 3.34269e+13 -2.73279e+08 2286.26 -4.69634e+13 7.70915e+07 -1132.43 3.72944e+13 3.94991e+07 14824.1 PRESSAVG: 38400 3.34269e+13 -2.73278e+08 1912.48 -4.69634e+13 7.70914e+07 -1372.89 3.72944e+13 3.94996e+07 14195 GPRESSAVG: 38400 3.34269e+13 -2.73278e+08 1910.96 -4.69634e+13 7.70914e+07 -1375.34 3.72944e+13 3.94996e+07 14192.1 ENERGY: 38400 7270.1582 13034.0850 5866.9132 92.7945 -31425.2662 99999999.9999 0.0000 0.0000 8425.3020 99999999.9999 300.8234 99999999.9999 99999999.9999 300.0576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38450 3.34269e+13 -2.73278e+08 2688.03 -4.69634e+13 7.7091e+07 -1153.14 3.72944e+13 3.94992e+07 14232 GPRESSURE: 38450 3.34269e+13 -2.73278e+08 2699.11 -4.69634e+13 7.70911e+07 -1189.72 3.72944e+13 3.94992e+07 14188.3 PRESSAVG: 38450 3.34269e+13 -2.73279e+08 2088.82 -4.69634e+13 7.70915e+07 -1214.98 3.72944e+13 3.94995e+07 14328.1 GPRESSAVG: 38450 3.34269e+13 -2.73279e+08 2085.82 -4.69634e+13 7.70915e+07 -1213.89 3.72944e+13 3.94995e+07 14327.7 ENERGY: 38450 7210.9346 13042.9580 5780.7762 85.0087 -31352.3857 99999999.9999 0.0000 0.0000 8397.9937 99999999.9999 299.8484 99999999.9999 99999999.9999 301.2108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38500 3.34269e+13 -2.73279e+08 1949.69 -4.69634e+13 7.70912e+07 -1429.7 3.72944e+13 3.94995e+07 14871.9 GPRESSURE: 38500 3.34269e+13 -2.73279e+08 1972.65 -4.69634e+13 7.70912e+07 -1375.98 3.72944e+13 3.94995e+07 14859.7 PRESSAVG: 38500 3.34269e+13 -2.73279e+08 2043.56 -4.69634e+13 7.70913e+07 -1250.61 3.72944e+13 3.94996e+07 14443.4 GPRESSAVG: 38500 3.34269e+13 -2.73279e+08 2046.69 -4.69634e+13 7.70913e+07 -1252.41 3.72944e+13 3.94996e+07 14436.3 TIMING: 38500 CPU: 1319.11, 0.0331272/step Wall: 1319.11, 0.0331272/step, 1.95542 hours remaining, 70039 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38500 7210.9449 13012.4476 5803.5752 83.1665 -31381.5901 99999999.9999 0.0000 0.0000 8446.6976 99999999.9999 301.5873 99999999.9999 99999999.9999 300.5329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38550 3.34269e+13 -2.73279e+08 1935.63 -4.69634e+13 7.70911e+07 -745.567 3.72944e+13 3.94989e+07 14295.2 GPRESSURE: 38550 3.34269e+13 -2.73279e+08 1906.01 -4.69634e+13 7.70912e+07 -676.331 3.72944e+13 3.94989e+07 14293.1 PRESSAVG: 38550 3.34269e+13 -2.73279e+08 1520.19 -4.69634e+13 7.70915e+07 -1164.99 3.72944e+13 3.9499e+07 14199.3 GPRESSAVG: 38550 3.34269e+13 -2.73279e+08 1518.13 -4.69634e+13 7.70915e+07 -1159.37 3.72944e+13 3.9499e+07 14198.3 ENERGY: 38550 7219.0887 13108.0350 5827.1480 86.9739 -31385.7144 99999999.9999 0.0000 0.0000 8358.0537 99999999.9999 298.4223 99999999.9999 99999999.9999 301.3394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38600 3.34269e+13 -2.73279e+08 1886.13 -4.69634e+13 7.70913e+07 -1809.57 3.72944e+13 3.94988e+07 14024.9 GPRESSURE: 38600 3.34269e+13 -2.73279e+08 1858.48 -4.69634e+13 7.70913e+07 -1805.59 3.72944e+13 3.94988e+07 14039.9 PRESSAVG: 38600 3.34269e+13 -2.73279e+08 2150.34 -4.69634e+13 7.70918e+07 -1155.78 3.72944e+13 3.94994e+07 14457.7 GPRESSAVG: 38600 3.34269e+13 -2.73279e+08 2150.75 -4.69634e+13 7.70918e+07 -1155.53 3.72944e+13 3.94994e+07 14454.2 ENERGY: 38600 7196.9518 13105.3230 5842.3039 82.4325 -31394.4955 99999999.9999 0.0000 0.0000 8416.7628 99999999.9999 300.5185 99999999.9999 99999999.9999 300.6330 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38650 3.34269e+13 -2.73279e+08 1994 -4.69634e+13 7.70917e+07 -1193.45 3.72944e+13 3.94991e+07 13987.8 GPRESSURE: 38650 3.34269e+13 -2.73279e+08 1984.24 -4.69634e+13 7.70917e+07 -1247.59 3.72944e+13 3.94992e+07 13992.3 PRESSAVG: 38650 3.34269e+13 -2.73279e+08 1840.24 -4.69634e+13 7.70914e+07 -1309.88 3.72944e+13 3.94992e+07 13952.8 GPRESSAVG: 38650 3.34269e+13 -2.73279e+08 1839.2 -4.69634e+13 7.70914e+07 -1313.88 3.72944e+13 3.94992e+07 13951.7 ENERGY: 38650 7199.5620 13048.7402 5842.9865 94.2340 -31380.3672 99999999.9999 0.0000 0.0000 8466.4403 99999999.9999 302.2922 99999999.9999 99999999.9999 301.3397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38700 3.34269e+13 -2.73278e+08 1797.06 -4.69634e+13 7.7091e+07 -1318.72 3.72944e+13 3.94993e+07 14363.9 GPRESSURE: 38700 3.34269e+13 -2.73278e+08 1818.24 -4.69634e+13 7.7091e+07 -1330.82 3.72944e+13 3.94993e+07 14353.8 PRESSAVG: 38700 3.34269e+13 -2.73279e+08 1599.01 -4.69634e+13 7.70914e+07 -1372.88 3.72944e+13 3.94996e+07 14190.4 GPRESSAVG: 38700 3.34269e+13 -2.73279e+08 1601.71 -4.69634e+13 7.70914e+07 -1370.07 3.72944e+13 3.94996e+07 14186.4 ENERGY: 38700 7285.7135 13081.5963 5836.7553 89.9451 -31426.2222 99999999.9999 0.0000 0.0000 8423.6957 99999999.9999 300.7660 99999999.9999 99999999.9999 301.5486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38750 3.34269e+13 -2.73279e+08 1625.02 -4.69634e+13 7.70923e+07 -1231.6 3.72944e+13 3.94989e+07 14550.6 GPRESSURE: 38750 3.34269e+13 -2.73279e+08 1619.15 -4.69634e+13 7.70923e+07 -1180.5 3.72944e+13 3.9499e+07 14573.5 PRESSAVG: 38750 3.34269e+13 -2.73278e+08 1879.5 -4.69634e+13 7.70915e+07 -1474.27 3.72944e+13 3.94991e+07 14314.6 GPRESSAVG: 38750 3.34269e+13 -2.73278e+08 1876.84 -4.69634e+13 7.70915e+07 -1474.1 3.72944e+13 3.94991e+07 14313.4 ENERGY: 38750 7184.8565 13029.0473 5823.1755 89.8422 -31392.5288 99999999.9999 0.0000 0.0000 8486.2327 99999999.9999 302.9989 99999999.9999 99999999.9999 300.5853 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38800 3.34269e+13 -2.73278e+08 2579.84 -4.69634e+13 7.70912e+07 -441.669 3.72944e+13 3.94994e+07 13951.2 GPRESSURE: 38800 3.34269e+13 -2.73278e+08 2602.61 -4.69634e+13 7.70912e+07 -450.397 3.72944e+13 3.94994e+07 13937.3 PRESSAVG: 38800 3.34269e+13 -2.73279e+08 1938.91 -4.69634e+13 7.70914e+07 -1027.6 3.72944e+13 3.94992e+07 14092.4 GPRESSAVG: 38800 3.34269e+13 -2.73279e+08 1939.58 -4.69634e+13 7.70914e+07 -1029.94 3.72944e+13 3.94992e+07 14087.3 ENERGY: 38800 7211.4149 13110.3905 5784.5903 90.5447 -31396.3673 99999999.9999 0.0000 0.0000 8436.0351 99999999.9999 301.2066 99999999.9999 99999999.9999 301.1239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38850 3.34269e+13 -2.73279e+08 1726.06 -4.69634e+13 7.70913e+07 -1051.9 3.72944e+13 3.94998e+07 14035.3 GPRESSURE: 38850 3.34269e+13 -2.73279e+08 1777.33 -4.69634e+13 7.70913e+07 -1102.12 3.72944e+13 3.94999e+07 14028.5 PRESSAVG: 38850 3.34269e+13 -2.73279e+08 1987.51 -4.69634e+13 7.70917e+07 -1214.6 3.72944e+13 3.94992e+07 14696.5 GPRESSAVG: 38850 3.34269e+13 -2.73279e+08 1986.73 -4.69634e+13 7.70917e+07 -1216.26 3.72944e+13 3.94992e+07 14693 ENERGY: 38850 7172.6937 13031.8471 5807.1040 90.0092 -31381.2445 99999999.9999 0.0000 0.0000 8477.9455 99999999.9999 302.7030 99999999.9999 99999999.9999 301.2984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38900 3.34269e+13 -2.73277e+08 1878.47 -4.69634e+13 7.70912e+07 -797.488 3.72944e+13 3.9499e+07 13261.6 GPRESSURE: 38900 3.34269e+13 -2.73277e+08 1861.7 -4.69634e+13 7.70912e+07 -755.174 3.72944e+13 3.94989e+07 13278.6 PRESSAVG: 38900 3.34269e+13 -2.73279e+08 2055.38 -4.69634e+13 7.70917e+07 -1106.37 3.72944e+13 3.94994e+07 14092.9 GPRESSAVG: 38900 3.34269e+13 -2.73279e+08 2056.14 -4.69634e+13 7.70917e+07 -1099.6 3.72944e+13 3.94994e+07 14088.3 ENERGY: 38900 7187.6439 13012.0115 5788.1492 95.7647 -31360.5401 99999999.9999 0.0000 0.0000 8404.6738 99999999.9999 300.0869 99999999.9999 99999999.9999 301.9373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 38950 3.34269e+13 -2.73277e+08 2405.95 -4.69634e+13 7.7091e+07 -1959.29 3.72944e+13 3.94986e+07 14031 GPRESSURE: 38950 3.34269e+13 -2.73277e+08 2393.27 -4.69634e+13 7.70911e+07 -1965.68 3.72944e+13 3.94986e+07 13962.6 PRESSAVG: 38950 3.34269e+13 -2.73278e+08 1982.85 -4.69634e+13 7.70917e+07 -1419.7 3.72944e+13 3.94991e+07 13871.4 GPRESSAVG: 38950 3.34269e+13 -2.73278e+08 1981.61 -4.69634e+13 7.70917e+07 -1426.54 3.72944e+13 3.94991e+07 13869.3 ENERGY: 38950 7250.3248 12926.3101 5830.7139 89.5239 -31380.6331 99999999.9999 0.0000 0.0000 8444.2462 99999999.9999 301.4998 99999999.9999 99999999.9999 301.4200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39000 3.34269e+13 -2.73278e+08 2513.44 -4.69634e+13 7.70925e+07 -1527.03 3.72944e+13 3.95006e+07 14692.2 GPRESSURE: 39000 3.34269e+13 -2.73278e+08 2549.48 -4.69634e+13 7.70925e+07 -1553.14 3.72944e+13 3.95007e+07 14728.2 PRESSAVG: 39000 3.34269e+13 -2.73278e+08 2098.14 -4.69634e+13 7.70914e+07 -1200.23 3.72944e+13 3.94993e+07 14656.7 GPRESSAVG: 39000 3.34269e+13 -2.73278e+08 2094.6 -4.69634e+13 7.70914e+07 -1191.4 3.72944e+13 3.94993e+07 14653 TIMING: 39000 CPU: 1335.74, 0.0332533/step Wall: 1335.74, 0.0332533/step, 1.95825 hours remaining, 70237 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39000 7222.4266 13051.1340 5809.0443 94.7652 -31392.8933 99999999.9999 0.0000 0.0000 8428.1894 99999999.9999 300.9265 99999999.9999 99999999.9999 300.8696 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39050 3.34269e+13 -2.73279e+08 1302.83 -4.69634e+13 7.7092e+07 -2460.61 3.72944e+13 3.95e+07 13796.2 GPRESSURE: 39050 3.34269e+13 -2.73279e+08 1278.08 -4.69634e+13 7.70921e+07 -2455.54 3.72944e+13 3.94999e+07 13787.3 PRESSAVG: 39050 3.34269e+13 -2.73279e+08 1865.19 -4.69634e+13 7.70915e+07 -1516.4 3.72944e+13 3.94993e+07 14139.5 GPRESSAVG: 39050 3.34269e+13 -2.73279e+08 1870.57 -4.69634e+13 7.70915e+07 -1517.79 3.72944e+13 3.94993e+07 14134.9 ENERGY: 39050 7153.7997 13028.3107 5892.5877 94.0144 -31399.9076 99999999.9999 0.0000 0.0000 8443.1850 99999999.9999 301.4619 99999999.9999 99999999.9999 300.9742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39100 3.34269e+13 -2.73279e+08 1892.78 -4.69634e+13 7.70916e+07 -918.915 3.72944e+13 3.94988e+07 13598.7 GPRESSURE: 39100 3.34269e+13 -2.73279e+08 1877.34 -4.69634e+13 7.70917e+07 -915.269 3.72944e+13 3.94988e+07 13561.2 PRESSAVG: 39100 3.34269e+13 -2.73279e+08 1766.16 -4.69634e+13 7.70916e+07 -1269.2 3.72944e+13 3.94996e+07 14600.6 GPRESSAVG: 39100 3.34269e+13 -2.73279e+08 1765.02 -4.69634e+13 7.70916e+07 -1272.03 3.72944e+13 3.94996e+07 14596.1 ENERGY: 39100 7168.3616 13037.9983 5861.4321 94.3457 -31445.1659 99999999.9999 0.0000 0.0000 8507.4170 99999999.9999 303.7553 99999999.9999 99999999.9999 301.5136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39150 3.34269e+13 -2.73279e+08 2358.56 -4.69634e+13 7.70914e+07 -1494.43 3.72944e+13 3.95015e+07 14360.2 GPRESSURE: 39150 3.34269e+13 -2.73279e+08 2268.44 -4.69634e+13 7.70914e+07 -1519.88 3.72944e+13 3.95015e+07 14333.3 PRESSAVG: 39150 3.34269e+13 -2.73278e+08 1874.95 -4.69634e+13 7.70912e+07 -1083.26 3.72944e+13 3.9499e+07 14112 GPRESSAVG: 39150 3.34269e+13 -2.73278e+08 1873.07 -4.69634e+13 7.70912e+07 -1080.91 3.72944e+13 3.9499e+07 14106.5 ENERGY: 39150 7175.7882 13165.9968 5840.7669 85.9121 -31385.5791 99999999.9999 0.0000 0.0000 8414.8022 99999999.9999 300.4485 99999999.9999 99999999.9999 300.5869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39200 3.34269e+13 -2.73279e+08 2947.85 -4.69634e+13 7.70913e+07 -468.315 3.72944e+13 3.94977e+07 13946.2 GPRESSURE: 39200 3.34269e+13 -2.73279e+08 2950.68 -4.69634e+13 7.70913e+07 -506.051 3.72944e+13 3.94977e+07 13927.5 PRESSAVG: 39200 3.34269e+13 -2.73279e+08 1930.31 -4.69634e+13 7.70917e+07 -1233.3 3.72944e+13 3.94998e+07 14105.9 GPRESSAVG: 39200 3.34269e+13 -2.73279e+08 1928.76 -4.69634e+13 7.70917e+07 -1236.2 3.72944e+13 3.94998e+07 14106.4 ENERGY: 39200 7198.0386 13068.9928 5866.1518 100.1466 -31427.8443 99999999.9999 0.0000 0.0000 8369.1938 99999999.9999 298.8201 99999999.9999 99999999.9999 301.4959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39250 3.34269e+13 -2.73279e+08 1249.69 -4.69634e+13 7.70905e+07 -1222.44 3.72944e+13 3.94993e+07 12972.8 GPRESSURE: 39250 3.34269e+13 -2.73279e+08 1291.85 -4.69634e+13 7.70905e+07 -1200.09 3.72944e+13 3.94993e+07 12977.6 PRESSAVG: 39250 3.34269e+13 -2.73279e+08 1934.81 -4.69634e+13 7.70918e+07 -1400.32 3.72944e+13 3.94994e+07 14394.9 GPRESSAVG: 39250 3.34269e+13 -2.73279e+08 1935.96 -4.69634e+13 7.70918e+07 -1397.3 3.72944e+13 3.94994e+07 14390.1 ENERGY: 39250 7191.6313 13040.7569 5864.1433 103.8438 -31404.1159 99999999.9999 0.0000 0.0000 8511.6367 99999999.9999 303.9059 99999999.9999 99999999.9999 301.5525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39300 3.34269e+13 -2.73278e+08 2338.03 -4.69634e+13 7.70915e+07 -1470.75 3.72944e+13 3.94994e+07 14703.1 GPRESSURE: 39300 3.34269e+13 -2.73278e+08 2331.02 -4.69634e+13 7.70915e+07 -1459.83 3.72944e+13 3.94994e+07 14710.5 PRESSAVG: 39300 3.34269e+13 -2.73278e+08 1579.13 -4.69634e+13 7.70911e+07 -1244.52 3.72944e+13 3.94991e+07 14171.8 GPRESSAVG: 39300 3.34269e+13 -2.73278e+08 1582.97 -4.69634e+13 7.70911e+07 -1245.68 3.72944e+13 3.94991e+07 14164.4 ENERGY: 39300 7174.3560 13112.3608 5839.5614 87.0018 -31421.8800 99999999.9999 0.0000 0.0000 8508.0203 99999999.9999 303.7768 99999999.9999 99999999.9999 302.4564 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39350 3.34269e+13 -2.73278e+08 2033.82 -4.69634e+13 7.70926e+07 -1929.82 3.72944e+13 3.94975e+07 13977.9 GPRESSURE: 39350 3.34269e+13 -2.73278e+08 2063.92 -4.69634e+13 7.70926e+07 -1903.08 3.72944e+13 3.94974e+07 14029.8 PRESSAVG: 39350 3.34269e+13 -2.73279e+08 2102.78 -4.69634e+13 7.70921e+07 -1204.52 3.72944e+13 3.94991e+07 14530.7 GPRESSAVG: 39350 3.34269e+13 -2.73279e+08 2097.46 -4.69634e+13 7.70921e+07 -1202.11 3.72944e+13 3.94991e+07 14530.4 ENERGY: 39350 7217.0308 13161.8359 5867.5112 97.5036 -31412.8806 99999999.9999 0.0000 0.0000 8482.2185 99999999.9999 302.8556 99999999.9999 99999999.9999 303.2888 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39400 3.34269e+13 -2.73278e+08 1984.91 -4.69634e+13 7.70915e+07 -1549.84 3.72944e+13 3.95003e+07 14201.4 GPRESSURE: 39400 3.34269e+13 -2.73278e+08 1979.35 -4.69634e+13 7.70916e+07 -1561.02 3.72944e+13 3.95003e+07 14171.4 PRESSAVG: 39400 3.34269e+13 -2.73278e+08 1981.21 -4.69634e+13 7.70917e+07 -1109.3 3.72944e+13 3.94991e+07 14432.8 GPRESSAVG: 39400 3.34269e+13 -2.73278e+08 1981.03 -4.69634e+13 7.70917e+07 -1112.89 3.72944e+13 3.94991e+07 14426.5 ENERGY: 39400 7228.2529 13023.5178 5873.4832 87.4346 -31442.3545 99999999.9999 0.0000 0.0000 8588.2759 99999999.9999 306.6423 99999999.9999 99999999.9999 303.7878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39450 3.34269e+13 -2.73278e+08 2159.03 -4.69634e+13 7.70915e+07 -817.904 3.72944e+13 3.94994e+07 13802.4 GPRESSURE: 39450 3.34269e+13 -2.73278e+08 2204.63 -4.69634e+13 7.70914e+07 -894.054 3.72944e+13 3.94993e+07 13817.7 PRESSAVG: 39450 3.34269e+13 -2.73279e+08 2152.69 -4.69634e+13 7.70916e+07 -1195.06 3.72944e+13 3.94991e+07 13877.5 GPRESSAVG: 39450 3.34269e+13 -2.73279e+08 2152.31 -4.69634e+13 7.70916e+07 -1196.86 3.72944e+13 3.94991e+07 13876.1 ENERGY: 39450 7237.1270 13114.3895 5850.8761 91.2148 -31401.9231 99999999.9999 0.0000 0.0000 8478.6733 99999999.9999 302.7290 99999999.9999 99999999.9999 303.5905 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39500 3.34269e+13 -2.73278e+08 1830.77 -4.69634e+13 7.70911e+07 -1224.05 3.72944e+13 3.94999e+07 14359.1 GPRESSURE: 39500 3.34269e+13 -2.73278e+08 1793.67 -4.69634e+13 7.70911e+07 -1183.58 3.72944e+13 3.95e+07 14400.9 PRESSAVG: 39500 3.34269e+13 -2.73278e+08 1636.04 -4.69634e+13 7.70912e+07 -1115.92 3.72944e+13 3.94994e+07 14938.1 GPRESSAVG: 39500 3.34269e+13 -2.73278e+08 1641.25 -4.69634e+13 7.70912e+07 -1115.02 3.72944e+13 3.94994e+07 14934 TIMING: 39500 CPU: 1352.38, 0.033294/step Wall: 1352.38, 0.033294/step, 1.95602 hours remaining, 70084 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39500 7220.3921 13076.0459 5818.9494 93.9482 -31419.2987 99999999.9999 0.0000 0.0000 8472.9369 99999999.9999 302.5242 99999999.9999 99999999.9999 302.9305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39550 3.34269e+13 -2.73279e+08 1734.57 -4.69634e+13 7.70911e+07 -1589.16 3.72944e+13 3.94995e+07 14746.2 GPRESSURE: 39550 3.34269e+13 -2.73279e+08 1759.56 -4.69634e+13 7.70911e+07 -1595.5 3.72944e+13 3.94994e+07 14818.7 PRESSAVG: 39550 3.34269e+13 -2.73279e+08 1849.74 -4.69634e+13 7.70914e+07 -1300.44 3.72944e+13 3.94993e+07 13968.5 GPRESSAVG: 39550 3.34269e+13 -2.73279e+08 1846.43 -4.69634e+13 7.70913e+07 -1299.17 3.72944e+13 3.94993e+07 13970.7 ENERGY: 39550 7236.2737 13045.3254 5873.1076 95.3089 -31409.7611 99999999.9999 0.0000 0.0000 8435.9673 99999999.9999 301.2042 99999999.9999 99999999.9999 302.9883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39600 3.34269e+13 -2.73279e+08 1918.63 -4.69634e+13 7.70917e+07 -1004.16 3.72944e+13 3.94989e+07 14630.7 GPRESSURE: 39600 3.34269e+13 -2.73279e+08 1920.02 -4.69634e+13 7.70917e+07 -1027.64 3.72944e+13 3.94989e+07 14654.1 PRESSAVG: 39600 3.34269e+13 -2.73279e+08 2117.64 -4.69634e+13 7.70917e+07 -1326.13 3.72944e+13 3.94992e+07 14456.2 GPRESSAVG: 39600 3.34269e+13 -2.73279e+08 2123.09 -4.69634e+13 7.70917e+07 -1328.32 3.72944e+13 3.94992e+07 14448.5 ENERGY: 39600 7220.7920 13088.8810 5884.9066 95.8032 -31388.6104 99999999.9999 0.0000 0.0000 8425.7833 99999999.9999 300.8406 99999999.9999 99999999.9999 303.2546 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39650 3.34269e+13 -2.73279e+08 2124.23 -4.69634e+13 7.70921e+07 -806.59 3.72944e+13 3.95013e+07 14183.4 GPRESSURE: 39650 3.34269e+13 -2.73279e+08 2107.49 -4.69634e+13 7.70921e+07 -819.739 3.72944e+13 3.95013e+07 14190.8 PRESSAVG: 39650 3.34269e+13 -2.73279e+08 1841.03 -4.69634e+13 7.70916e+07 -1299.88 3.72944e+13 3.94992e+07 14358 GPRESSAVG: 39650 3.34269e+13 -2.73279e+08 1837.07 -4.69634e+13 7.70916e+07 -1298.04 3.72944e+13 3.94992e+07 14359.6 ENERGY: 39650 7200.7423 13055.9313 5822.1325 101.3167 -31415.2556 99999999.9999 0.0000 0.0000 8505.8741 99999999.9999 303.7002 99999999.9999 99999999.9999 302.0315 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39700 3.34269e+13 -2.7328e+08 1825.91 -4.69634e+13 7.70915e+07 -1760.79 3.72944e+13 3.94982e+07 14028.7 GPRESSURE: 39700 3.34269e+13 -2.73279e+08 1849.68 -4.69634e+13 7.70915e+07 -1774.26 3.72944e+13 3.94982e+07 13972.1 PRESSAVG: 39700 3.34269e+13 -2.73279e+08 1910.42 -4.69634e+13 7.70912e+07 -1172.34 3.72944e+13 3.94995e+07 13891.7 GPRESSAVG: 39700 3.34269e+13 -2.73279e+08 1915.18 -4.69634e+13 7.70912e+07 -1173.21 3.72944e+13 3.94995e+07 13885.1 ENERGY: 39700 7264.1019 13144.5232 5832.0589 92.7084 -31414.2443 99999999.9999 0.0000 0.0000 8470.4315 99999999.9999 302.4347 99999999.9999 99999999.9999 303.4471 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39750 3.34269e+13 -2.73278e+08 2595.33 -4.69634e+13 7.70916e+07 -1316.42 3.72944e+13 3.9499e+07 14044 GPRESSURE: 39750 3.34269e+13 -2.73278e+08 2538.18 -4.69634e+13 7.70917e+07 -1291.39 3.72944e+13 3.94989e+07 14046.9 PRESSAVG: 39750 3.34269e+13 -2.73279e+08 1929.72 -4.69634e+13 7.70916e+07 -1156.53 3.72944e+13 3.94996e+07 14698.2 GPRESSAVG: 39750 3.34269e+13 -2.73279e+08 1925.24 -4.69634e+13 7.70916e+07 -1159.86 3.72944e+13 3.94996e+07 14696 ENERGY: 39750 7216.3481 13111.9966 5898.0634 98.8363 -31409.9191 99999999.9999 0.0000 0.0000 8433.0739 99999999.9999 301.1009 99999999.9999 99999999.9999 303.4473 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39800 3.34269e+13 -2.73279e+08 849.018 -4.69634e+13 7.70923e+07 -1562.61 3.72944e+13 3.94994e+07 13923.8 GPRESSURE: 39800 3.34269e+13 -2.73279e+08 820.264 -4.69634e+13 7.70922e+07 -1540.56 3.72944e+13 3.94995e+07 13902.8 PRESSAVG: 39800 3.34269e+13 -2.73278e+08 1639.75 -4.69634e+13 7.70915e+07 -1451.48 3.72944e+13 3.94992e+07 13937.5 GPRESSAVG: 39800 3.34269e+13 -2.73278e+08 1639.19 -4.69634e+13 7.70915e+07 -1447.17 3.72944e+13 3.94992e+07 13935.5 ENERGY: 39800 7246.7926 12932.3326 5911.6358 89.7307 -31407.5140 99999999.9999 0.0000 0.0000 8492.5941 99999999.9999 303.2260 99999999.9999 99999999.9999 301.4106 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39850 3.34269e+13 -2.73278e+08 2685.09 -4.69634e+13 7.70915e+07 -1058.08 3.72944e+13 3.94982e+07 14166.4 GPRESSURE: 39850 3.34269e+13 -2.73278e+08 2658.66 -4.69634e+13 7.70915e+07 -1016.9 3.72944e+13 3.94982e+07 14205.5 PRESSAVG: 39850 3.34269e+13 -2.73279e+08 2162.64 -4.69634e+13 7.70914e+07 -1159.91 3.72944e+13 3.94988e+07 14440.9 GPRESSAVG: 39850 3.34269e+13 -2.73279e+08 2164.54 -4.69634e+13 7.70914e+07 -1163.7 3.72944e+13 3.94988e+07 14438.8 ENERGY: 39850 7210.7329 13037.8717 5855.2766 86.1955 -31398.0693 99999999.9999 0.0000 0.0000 8493.5129 99999999.9999 303.2588 99999999.9999 99999999.9999 301.3312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39900 3.34269e+13 -2.73279e+08 1829.14 -4.69634e+13 7.70907e+07 -1158.6 3.72944e+13 3.94992e+07 15186.6 GPRESSURE: 39900 3.34269e+13 -2.73279e+08 1796.65 -4.69634e+13 7.70908e+07 -1199.43 3.72944e+13 3.94992e+07 15093.2 PRESSAVG: 39900 3.34269e+13 -2.73278e+08 2163.46 -4.69634e+13 7.70916e+07 -1085.46 3.72944e+13 3.94995e+07 14277.3 GPRESSAVG: 39900 3.34269e+13 -2.73278e+08 2162.64 -4.69634e+13 7.70916e+07 -1085.38 3.72944e+13 3.94995e+07 14273.9 ENERGY: 39900 7213.4657 13012.4470 5881.6302 90.2769 -31421.6940 99999999.9999 0.0000 0.0000 8505.8566 99999999.9999 303.6996 99999999.9999 99999999.9999 302.7066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 39950 3.34269e+13 -2.73278e+08 2121.47 -4.69634e+13 7.70909e+07 -1338.68 3.72944e+13 3.94989e+07 14056.9 GPRESSURE: 39950 3.34269e+13 -2.73278e+08 2122.64 -4.69634e+13 7.70909e+07 -1324.13 3.72944e+13 3.94989e+07 14002.7 PRESSAVG: 39950 3.34269e+13 -2.73279e+08 1764.54 -4.69634e+13 7.70915e+07 -1490.4 3.72944e+13 3.9499e+07 14422.5 GPRESSAVG: 39950 3.34269e+13 -2.73279e+08 1764.69 -4.69634e+13 7.70915e+07 -1492.13 3.72944e+13 3.9499e+07 14417.5 ENERGY: 39950 7218.5397 13048.7704 5817.4596 105.6216 -31389.8145 99999999.9999 0.0000 0.0000 8542.1488 99999999.9999 304.9954 99999999.9999 99999999.9999 302.3962 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40000 3.34269e+13 -2.7328e+08 2234.78 -4.69634e+13 7.70917e+07 -1530.51 3.72944e+13 3.94982e+07 15412 GPRESSURE: 40000 3.34269e+13 -2.7328e+08 2263.44 -4.69634e+13 7.70917e+07 -1526.72 3.72944e+13 3.94983e+07 15479.8 PRESSAVG: 40000 3.34269e+13 -2.73279e+08 2102.18 -4.69634e+13 7.70913e+07 -1310.96 3.72944e+13 3.94989e+07 14283.6 GPRESSAVG: 40000 3.34269e+13 -2.73279e+08 2105.13 -4.69634e+13 7.70913e+07 -1306.58 3.72944e+13 3.94989e+07 14278.2 TIMING: 40000 CPU: 1368.97, 0.0331631/step Wall: 1368.97, 0.0331631/step, 1.94372 hours remaining, 70215 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 7201.9796 12987.2603 5784.4887 87.7311 -31400.1551 99999999.9999 0.0000 0.0000 8587.5878 99999999.9999 306.6178 99999999.9999 99999999.9999 303.2117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40050 3.34269e+13 -2.73278e+08 1573.18 -4.69634e+13 7.70919e+07 -1057.3 3.72944e+13 3.94999e+07 13934.3 GPRESSURE: 40050 3.34269e+13 -2.73278e+08 1549.14 -4.69634e+13 7.70919e+07 -1089.17 3.72944e+13 3.94999e+07 13985.3 PRESSAVG: 40050 3.34269e+13 -2.73279e+08 1421.82 -4.69634e+13 7.70913e+07 -1096.24 3.72944e+13 3.94991e+07 14115.7 GPRESSAVG: 40050 3.34269e+13 -2.73279e+08 1419.43 -4.69634e+13 7.70912e+07 -1099.65 3.72944e+13 3.94991e+07 14117.5 ENERGY: 40050 7248.5850 13046.8445 5849.2612 86.7842 -31379.8999 99999999.9999 0.0000 0.0000 8413.2027 99999999.9999 300.3914 99999999.9999 99999999.9999 300.6651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40100 3.34269e+13 -2.73279e+08 2506.98 -4.69634e+13 7.70919e+07 -240.985 3.72944e+13 3.94987e+07 14700.5 GPRESSURE: 40100 3.34269e+13 -2.73279e+08 2531.46 -4.69634e+13 7.7092e+07 -270.423 3.72944e+13 3.94987e+07 14637 PRESSAVG: 40100 3.34269e+13 -2.73279e+08 2107.52 -4.69634e+13 7.70919e+07 -1056.61 3.72944e+13 3.94992e+07 14340.6 GPRESSAVG: 40100 3.34269e+13 -2.73279e+08 2105.72 -4.69634e+13 7.70919e+07 -1056.95 3.72944e+13 3.94992e+07 14334.1 ENERGY: 40100 7201.1710 13087.2867 5825.0690 79.9084 -31425.0170 99999999.9999 0.0000 0.0000 8456.1362 99999999.9999 301.9243 99999999.9999 99999999.9999 300.1112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40150 3.34269e+13 -2.73278e+08 1574.99 -4.69634e+13 7.70914e+07 -1685.46 3.72944e+13 3.94982e+07 14273.7 GPRESSURE: 40150 3.34269e+13 -2.73278e+08 1533.13 -4.69634e+13 7.70913e+07 -1668.85 3.72944e+13 3.94982e+07 14300.4 PRESSAVG: 40150 3.34269e+13 -2.73279e+08 1946.36 -4.69634e+13 7.70916e+07 -1408.55 3.72944e+13 3.94991e+07 14576 GPRESSAVG: 40150 3.34269e+13 -2.73279e+08 1949.89 -4.69634e+13 7.70916e+07 -1407.66 3.72944e+13 3.94991e+07 14569.2 ENERGY: 40150 7142.6336 13023.2275 5820.1195 89.3165 -31412.3526 99999999.9999 0.0000 0.0000 8492.8750 99999999.9999 303.2361 99999999.9999 99999999.9999 300.2925 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40200 3.34269e+13 -2.73279e+08 1874.55 -4.69634e+13 7.70917e+07 -1313.92 3.72944e+13 3.94986e+07 14407.6 GPRESSURE: 40200 3.34269e+13 -2.73278e+08 1815.47 -4.69634e+13 7.70918e+07 -1380.68 3.72944e+13 3.94987e+07 14443.2 PRESSAVG: 40200 3.34269e+13 -2.73278e+08 2039.68 -4.69634e+13 7.70915e+07 -1501.58 3.72944e+13 3.94992e+07 14016.3 GPRESSAVG: 40200 3.34269e+13 -2.73278e+08 2039.47 -4.69634e+13 7.70915e+07 -1499.84 3.72944e+13 3.94992e+07 14013.7 ENERGY: 40200 7197.5476 13073.0138 5797.0686 83.9531 -31395.6802 99999999.9999 0.0000 0.0000 8386.6323 99999999.9999 299.4427 99999999.9999 99999999.9999 300.0283 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40250 3.34269e+13 -2.73279e+08 2167.15 -4.69634e+13 7.70918e+07 -791.496 3.72944e+13 3.94999e+07 13500.4 GPRESSURE: 40250 3.34269e+13 -2.73279e+08 2221.96 -4.69634e+13 7.70917e+07 -807.262 3.72944e+13 3.94999e+07 13494.9 PRESSAVG: 40250 3.34269e+13 -2.73279e+08 1975.31 -4.69634e+13 7.70914e+07 -1295.62 3.72944e+13 3.94998e+07 14203.1 GPRESSAVG: 40250 3.34269e+13 -2.73279e+08 1973.54 -4.69634e+13 7.70913e+07 -1294.52 3.72944e+13 3.94998e+07 14198.1 ENERGY: 40250 7207.5410 13049.7515 5828.9643 84.1593 -31390.0335 99999999.9999 0.0000 0.0000 8371.2637 99999999.9999 298.8940 99999999.9999 99999999.9999 299.7894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40300 3.34269e+13 -2.73279e+08 1528.99 -4.69634e+13 7.70922e+07 -1194.05 3.72944e+13 3.9499e+07 14543.1 GPRESSURE: 40300 3.34269e+13 -2.73279e+08 1500.2 -4.69634e+13 7.70922e+07 -1145.87 3.72944e+13 3.9499e+07 14510.4 PRESSAVG: 40300 3.34269e+13 -2.73279e+08 1626.92 -4.69634e+13 7.70914e+07 -1153.79 3.72944e+13 3.94995e+07 14418.2 GPRESSAVG: 40300 3.34269e+13 -2.73279e+08 1625.76 -4.69634e+13 7.70914e+07 -1153.77 3.72944e+13 3.94995e+07 14417.5 ENERGY: 40300 7229.8289 12980.4286 5836.6452 84.3528 -31407.9049 99999999.9999 0.0000 0.0000 8356.3743 99999999.9999 298.3623 99999999.9999 99999999.9999 298.3167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40350 3.34269e+13 -2.73278e+08 2652.26 -4.69634e+13 7.70908e+07 -1485.67 3.72944e+13 3.94993e+07 14538.1 GPRESSURE: 40350 3.34269e+13 -2.73278e+08 2608.58 -4.69634e+13 7.70908e+07 -1491.33 3.72944e+13 3.94993e+07 14592.3 PRESSAVG: 40350 3.34269e+13 -2.73279e+08 2073.92 -4.69634e+13 7.70917e+07 -1046.82 3.72944e+13 3.94991e+07 14080.7 GPRESSAVG: 40350 3.34269e+13 -2.73279e+08 2078.01 -4.69634e+13 7.70916e+07 -1051.27 3.72944e+13 3.94991e+07 14077.3 ENERGY: 40350 7244.6522 13009.6411 5809.2735 93.5273 -31443.5132 99999999.9999 0.0000 0.0000 8404.5504 99999999.9999 300.0825 99999999.9999 99999999.9999 298.4999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1408.25 LOAD: AVG 2.99344 MAX 3.23835 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.971464 LDB: TIME 1408.25 LOAD: AVG 2.99344 MAX 3.05306 PROXIES: TOTAL 461 MAXPE 14 MAXPATCH 8 Refine 0.971464 PRESSURE: 40400 3.34269e+13 -2.73279e+08 1892.6 -4.69634e+13 7.70904e+07 -998.431 3.72944e+13 3.9499e+07 12646.1 GPRESSURE: 40400 3.34269e+13 -2.73279e+08 1921.46 -4.69634e+13 7.70904e+07 -1011.81 3.72944e+13 3.9499e+07 12697.7 PRESSAVG: 40400 3.34269e+13 -2.73279e+08 2199.1 -4.69634e+13 7.70911e+07 -1440.31 3.72944e+13 3.94989e+07 14200.1 GPRESSAVG: 40400 3.34269e+13 -2.73279e+08 2197.3 -4.69634e+13 7.70911e+07 -1435.58 3.72944e+13 3.94989e+07 14198.8 ENERGY: 40400 7155.4138 13074.0711 5840.6436 87.6065 -31445.5379 99999999.9999 0.0000 0.0000 8425.0447 99999999.9999 300.8142 99999999.9999 99999999.9999 301.0466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40450 3.34269e+13 -2.73279e+08 1173.59 -4.69634e+13 7.70909e+07 -1452.75 3.72944e+13 3.94998e+07 14880.4 GPRESSURE: 40450 3.34269e+13 -2.73279e+08 1214.86 -4.69634e+13 7.70909e+07 -1342.5 3.72944e+13 3.94998e+07 14874.4 PRESSAVG: 40450 3.34269e+13 -2.73278e+08 1850.15 -4.69634e+13 7.70912e+07 -995.038 3.72944e+13 3.94998e+07 14304.7 GPRESSAVG: 40450 3.34269e+13 -2.73278e+08 1852.14 -4.69634e+13 7.70912e+07 -998.902 3.72944e+13 3.94998e+07 14301.7 ENERGY: 40450 7223.0737 13103.1561 5857.2487 81.2483 -31466.5083 99999999.9999 0.0000 0.0000 8375.3001 99999999.9999 299.0381 99999999.9999 99999999.9999 302.0283 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40500 3.34269e+13 -2.73279e+08 1864.34 -4.69634e+13 7.70913e+07 -1271.81 3.72944e+13 3.94988e+07 13324.4 GPRESSURE: 40500 3.34269e+13 -2.73279e+08 1858.16 -4.69634e+13 7.70913e+07 -1242.14 3.72944e+13 3.94987e+07 13290.1 PRESSAVG: 40500 3.34269e+13 -2.73279e+08 1933.65 -4.69634e+13 7.70916e+07 -1365.18 3.72944e+13 3.94997e+07 14148.9 GPRESSAVG: 40500 3.34269e+13 -2.73279e+08 1931.78 -4.69634e+13 7.70916e+07 -1360.48 3.72944e+13 3.94997e+07 14144.8 TIMING: 40500 CPU: 1385.59, 0.0332539/step Wall: 1385.59, 0.0332539/step, 1.94443 hours remaining, 70022 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40500 7256.4546 13100.2156 5823.7478 83.6077 -31436.9639 99999999.9999 0.0000 0.0000 8429.9472 99999999.9999 300.9892 99999999.9999 99999999.9999 302.0485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40550 3.34269e+13 -2.73278e+08 994.758 -4.69634e+13 7.7091e+07 -1291.74 3.72944e+13 3.94986e+07 13847.5 GPRESSURE: 40550 3.34269e+13 -2.73278e+08 1017.31 -4.69634e+13 7.7091e+07 -1345.64 3.72944e+13 3.94985e+07 13904 PRESSAVG: 40550 3.34269e+13 -2.73279e+08 2087.66 -4.69634e+13 7.70913e+07 -1537.3 3.72944e+13 3.94997e+07 14343.6 GPRESSAVG: 40550 3.34269e+13 -2.73279e+08 2085.77 -4.69634e+13 7.70913e+07 -1542.62 3.72944e+13 3.94997e+07 14339.4 ENERGY: 40550 7200.3981 13093.6045 5811.2931 94.5274 -31429.9104 99999999.9999 0.0000 0.0000 8420.9121 99999999.9999 300.6666 99999999.9999 99999999.9999 301.2302 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40600 3.34269e+13 -2.73278e+08 2219.18 -4.69634e+13 7.70915e+07 -1865.76 3.72944e+13 3.95005e+07 15393.1 GPRESSURE: 40600 3.34269e+13 -2.73278e+08 2297.39 -4.69634e+13 7.70915e+07 -1809.59 3.72944e+13 3.95005e+07 15405.8 PRESSAVG: 40600 3.34269e+13 -2.73278e+08 1898.34 -4.69634e+13 7.70917e+07 -1242.28 3.72944e+13 3.94994e+07 13988.9 GPRESSAVG: 40600 3.34269e+13 -2.73278e+08 1900.79 -4.69634e+13 7.70917e+07 -1236.04 3.72944e+13 3.94994e+07 13987.6 ENERGY: 40600 7203.9913 13086.2925 5819.7405 88.9226 -31448.5354 99999999.9999 0.0000 0.0000 8470.6282 99999999.9999 302.4418 99999999.9999 99999999.9999 301.2144 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40650 3.34269e+13 -2.73279e+08 2063.62 -4.69634e+13 7.70923e+07 -1591.41 3.72944e+13 3.94985e+07 14073.9 GPRESSURE: 40650 3.34269e+13 -2.73279e+08 2107.71 -4.69634e+13 7.70923e+07 -1550.61 3.72944e+13 3.94985e+07 14051.8 PRESSAVG: 40650 3.34269e+13 -2.73279e+08 1678.46 -4.69634e+13 7.70913e+07 -1016.33 3.72944e+13 3.94992e+07 14442.3 GPRESSAVG: 40650 3.34269e+13 -2.73279e+08 1678.04 -4.69634e+13 7.70913e+07 -1016.89 3.72944e+13 3.94992e+07 14436.7 ENERGY: 40650 7191.7505 13126.0632 5860.0833 103.6481 -31420.3898 99999999.9999 0.0000 0.0000 8378.5202 99999999.9999 299.1531 99999999.9999 99999999.9999 300.8576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40700 3.34269e+13 -2.73279e+08 2020.82 -4.69634e+13 7.70921e+07 -1189.3 3.72944e+13 3.94993e+07 14593.4 GPRESSURE: 40700 3.34269e+13 -2.73279e+08 2036.38 -4.69634e+13 7.7092e+07 -1175.79 3.72944e+13 3.94993e+07 14659.9 PRESSAVG: 40700 3.34269e+13 -2.73278e+08 2060.45 -4.69634e+13 7.70914e+07 -1424.3 3.72944e+13 3.94991e+07 14133.7 GPRESSAVG: 40700 3.34269e+13 -2.73278e+08 2059.44 -4.69634e+13 7.70914e+07 -1426.41 3.72944e+13 3.94991e+07 14128.2 ENERGY: 40700 7157.3699 13080.3924 5908.3434 93.3770 -31442.9064 99999999.9999 0.0000 0.0000 8437.8880 99999999.9999 301.2728 99999999.9999 99999999.9999 301.7025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40750 3.34269e+13 -2.73279e+08 1793.25 -4.69634e+13 7.70904e+07 -1030.34 3.72944e+13 3.94989e+07 14423.7 GPRESSURE: 40750 3.34269e+13 -2.73279e+08 1821.35 -4.69634e+13 7.70904e+07 -1009.59 3.72944e+13 3.94989e+07 14426.8 PRESSAVG: 40750 3.34269e+13 -2.73279e+08 1676.82 -4.69634e+13 7.70915e+07 -1253.91 3.72944e+13 3.94992e+07 14174.4 GPRESSAVG: 40750 3.34269e+13 -2.73279e+08 1674.37 -4.69634e+13 7.70915e+07 -1250.45 3.72944e+13 3.94992e+07 14172.1 ENERGY: 40750 7210.9102 13004.4686 5844.6035 103.8403 -31421.1709 99999999.9999 0.0000 0.0000 8407.6442 99999999.9999 300.1929 99999999.9999 99999999.9999 300.3298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40800 3.34269e+13 -2.73279e+08 1488.48 -4.69634e+13 7.70908e+07 -1223.91 3.72944e+13 3.94984e+07 14351.9 GPRESSURE: 40800 3.34269e+13 -2.73279e+08 1497.51 -4.69634e+13 7.70908e+07 -1178.57 3.72944e+13 3.94984e+07 14347.5 PRESSAVG: 40800 3.34269e+13 -2.73279e+08 1923.09 -4.69634e+13 7.70914e+07 -1386.71 3.72944e+13 3.94997e+07 14720.4 GPRESSAVG: 40800 3.34269e+13 -2.73279e+08 1922.13 -4.69634e+13 7.70914e+07 -1390.65 3.72944e+13 3.94997e+07 14717.7 ENERGY: 40800 7160.1578 13170.4367 5876.2836 96.9828 -31400.1710 99999999.9999 0.0000 0.0000 8355.8176 99999999.9999 298.3425 99999999.9999 99999999.9999 299.6239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40850 3.34269e+13 -2.7328e+08 2114.3 -4.69634e+13 7.70913e+07 -935.334 3.72944e+13 3.95006e+07 14033.9 GPRESSURE: 40850 3.34269e+13 -2.7328e+08 2090.71 -4.69634e+13 7.70912e+07 -934.769 3.72944e+13 3.95005e+07 14041 PRESSAVG: 40850 3.34269e+13 -2.73279e+08 2152.99 -4.69634e+13 7.70916e+07 -1266.28 3.72944e+13 3.94993e+07 14264.4 GPRESSAVG: 40850 3.34269e+13 -2.73279e+08 2152.53 -4.69634e+13 7.70916e+07 -1263.11 3.72944e+13 3.94993e+07 14259.7 ENERGY: 40850 7204.0345 13109.5115 5853.1702 81.0780 -31425.2435 99999999.9999 0.0000 0.0000 8323.0990 99999999.9999 297.1743 99999999.9999 99999999.9999 299.2568 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40900 3.34269e+13 -2.73278e+08 2107.79 -4.69634e+13 7.70913e+07 -1111.88 3.72944e+13 3.94985e+07 14405.7 GPRESSURE: 40900 3.34269e+13 -2.73278e+08 2029.4 -4.69634e+13 7.70914e+07 -1040.2 3.72944e+13 3.94985e+07 14390.4 PRESSAVG: 40900 3.34269e+13 -2.73278e+08 1638.22 -4.69634e+13 7.7091e+07 -1121.35 3.72944e+13 3.94991e+07 13894.7 GPRESSAVG: 40900 3.34269e+13 -2.73278e+08 1638.38 -4.69634e+13 7.7091e+07 -1119.83 3.72944e+13 3.94991e+07 13893.8 ENERGY: 40900 7210.5243 12926.4645 5893.0482 91.0880 -31420.0743 99999999.9999 0.0000 0.0000 8371.1555 99999999.9999 298.8901 99999999.9999 99999999.9999 298.1840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 40950 3.34269e+13 -2.73279e+08 1425.14 -4.69634e+13 7.70918e+07 -1383.88 3.72944e+13 3.95001e+07 14525.3 GPRESSURE: 40950 3.34269e+13 -2.73279e+08 1362.04 -4.69634e+13 7.70918e+07 -1360.47 3.72944e+13 3.95001e+07 14482.4 PRESSAVG: 40950 3.34269e+13 -2.73278e+08 2060.27 -4.69634e+13 7.70916e+07 -1435.51 3.72944e+13 3.94996e+07 14538.7 GPRESSAVG: 40950 3.34269e+13 -2.73278e+08 2058 -4.69634e+13 7.70916e+07 -1435.34 3.72944e+13 3.94996e+07 14534.4 ENERGY: 40950 7229.5548 13099.6349 5830.5126 87.6931 -31418.8748 99999999.9999 0.0000 0.0000 8334.2541 99999999.9999 297.5725 99999999.9999 99999999.9999 298.5294 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000 3.34269e+13 -2.73278e+08 2019.03 -4.69634e+13 7.70923e+07 -1562.95 3.72944e+13 3.95003e+07 14728.6 GPRESSURE: 41000 3.34269e+13 -2.73278e+08 2045.11 -4.69634e+13 7.70924e+07 -1613.63 3.72944e+13 3.95002e+07 14719.1 PRESSAVG: 41000 3.34269e+13 -2.73279e+08 1944.56 -4.69634e+13 7.70918e+07 -1404.02 3.72944e+13 3.94995e+07 14663.2 GPRESSAVG: 41000 3.34269e+13 -2.73279e+08 1945.05 -4.69634e+13 7.70918e+07 -1405.21 3.72944e+13 3.94995e+07 14661.1 TIMING: 41000 CPU: 1402.25, 0.0333122/step Wall: 1402.25, 0.0333122/step, 1.94321 hours remaining, 70287 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41000 7203.6332 13047.9634 5815.1332 93.4251 -31394.6141 99999999.9999 0.0000 0.0000 8400.6116 99999999.9999 299.9418 99999999.9999 99999999.9999 299.6783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 PRESSURE: 41050 3.34269e+13 -2.73279e+08 1414.8 -4.69634e+13 7.70914e+07 -978.423 3.72944e+13 3.94992e+07 14862.7 GPRESSURE: 41050 3.34269e+13 -2.73279e+08 1390.11 -4.69634e+13 7.70914e+07 -949.638 3.72944e+13 3.94993e+07 14842.4 PRESSAVG: 41050 3.34269e+13 -2.73278e+08 1956.6 -4.69634e+13 7.70916e+07 -1376.74 3.72944e+13 3.94993e+07 14206.3 GPRESSAVG: 41050 3.34269e+13 -2.73278e+08 1960.64 -4.69634e+13 7.70916e+07 -1378.4 3.72944e+13 3.94993e+07 14204.6 ENERGY: 41050 7115.4777 12976.1167 5840.3586 90.7110 -31431.1225 99999999.9999 0.0000 0.0000 8425.3155 99999999.9999 300.8239 99999999.9999 99999999.9999 298.7217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41100 3.34269e+13 -2.73279e+08 2715.06 -4.69634e+13 7.70917e+07 -1637.01 3.72944e+13 3.94997e+07 13795.1 GPRESSURE: 41100 3.34269e+13 -2.73279e+08 2655.96 -4.69634e+13 7.70917e+07 -1591.72 3.72944e+13 3.94998e+07 13723.1 PRESSAVG: 41100 3.34269e+13 -2.73279e+08 1992.79 -4.69634e+13 7.70916e+07 -1342.4 3.72944e+13 3.9499e+07 13924.1 GPRESSAVG: 41100 3.34269e+13 -2.73279e+08 1989.77 -4.69634e+13 7.70916e+07 -1343.03 3.72944e+13 3.9499e+07 13919.6 ENERGY: 41100 7189.0321 12978.7696 5851.5955 98.6871 -31405.1629 99999999.9999 0.0000 0.0000 8309.3386 99999999.9999 296.6829 99999999.9999 99999999.9999 298.9772 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41150 3.34269e+13 -2.73279e+08 2312.74 -4.69634e+13 7.7091e+07 -1553.49 3.72944e+13 3.94987e+07 15054 GPRESSURE: 41150 3.34269e+13 -2.73279e+08 2361.1 -4.69634e+13 7.7091e+07 -1556.87 3.72944e+13 3.94986e+07 15022.9 PRESSAVG: 41150 3.34269e+13 -2.73279e+08 1666.07 -4.69634e+13 7.70915e+07 -1319.35 3.72944e+13 3.94989e+07 14324 GPRESSAVG: 41150 3.34269e+13 -2.73279e+08 1667.29 -4.69634e+13 7.70914e+07 -1317.8 3.72944e+13 3.94989e+07 14317.4 ENERGY: 41150 7209.9464 12943.4722 5857.0087 94.2833 -31436.5988 99999999.9999 0.0000 0.0000 8301.8035 99999999.9999 296.4139 99999999.9999 99999999.9999 297.3699 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41200 3.34269e+13 -2.73278e+08 1748.32 -4.69634e+13 7.70907e+07 -910.477 3.72944e+13 3.94984e+07 14247.9 GPRESSURE: 41200 3.34269e+13 -2.73278e+08 1851.85 -4.69634e+13 7.70908e+07 -958.853 3.72944e+13 3.94984e+07 14261.8 PRESSAVG: 41200 3.34269e+13 -2.73279e+08 2103.31 -4.69634e+13 7.70911e+07 -1105.4 3.72944e+13 3.94992e+07 14241.6 GPRESSAVG: 41200 3.34269e+13 -2.73279e+08 2103.65 -4.69634e+13 7.70911e+07 -1107.32 3.72944e+13 3.94992e+07 14243.4 ENERGY: 41200 7212.0134 13042.6937 5787.3707 92.1306 -31414.2669 99999999.9999 0.0000 0.0000 8259.2750 99999999.9999 294.8954 99999999.9999 99999999.9999 296.4481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41250 3.34269e+13 -2.73279e+08 1273.33 -4.69634e+13 7.70924e+07 -1321.8 3.72944e+13 3.94984e+07 14934.2 GPRESSURE: 41250 3.34269e+13 -2.73279e+08 1248.55 -4.69634e+13 7.70923e+07 -1285.88 3.72944e+13 3.94983e+07 14984.9 PRESSAVG: 41250 3.34269e+13 -2.73279e+08 1683.78 -4.69634e+13 7.70915e+07 -1202 3.72944e+13 3.94992e+07 14410.8 GPRESSAVG: 41250 3.34269e+13 -2.73279e+08 1683.87 -4.69634e+13 7.70915e+07 -1202.86 3.72944e+13 3.94992e+07 14405.4 ENERGY: 41250 7186.1768 13044.2569 5818.3998 88.6337 -31414.9949 99999999.9999 0.0000 0.0000 8291.5118 99999999.9999 296.0464 99999999.9999 99999999.9999 295.5677 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41300 3.34269e+13 -2.73278e+08 1147.47 -4.69634e+13 7.70918e+07 -1073.89 3.72944e+13 3.94994e+07 14476.6 GPRESSURE: 41300 3.34269e+13 -2.73278e+08 1128.38 -4.69634e+13 7.70919e+07 -1074.29 3.72944e+13 3.94995e+07 14401.6 PRESSAVG: 41300 3.34269e+13 -2.73278e+08 1961.93 -4.69634e+13 7.70913e+07 -1064.13 3.72944e+13 3.94995e+07 14328.7 GPRESSAVG: 41300 3.34269e+13 -2.73278e+08 1959.78 -4.69634e+13 7.70913e+07 -1062.1 3.72944e+13 3.94995e+07 14328.9 ENERGY: 41300 7212.1057 13015.1700 5853.2533 107.5345 -31378.8031 99999999.9999 0.0000 0.0000 8129.4500 99999999.9999 290.2601 99999999.9999 99999999.9999 295.4733 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41350 3.34269e+13 -2.73279e+08 2963.23 -4.69634e+13 7.70917e+07 -1023.71 3.72944e+13 3.94985e+07 14583.6 GPRESSURE: 41350 3.34269e+13 -2.73279e+08 3064.81 -4.69634e+13 7.70918e+07 -1063.86 3.72944e+13 3.94985e+07 14629.9 PRESSAVG: 41350 3.34269e+13 -2.73278e+08 1941.46 -4.69634e+13 7.70917e+07 -1231.68 3.72944e+13 3.94995e+07 14364.6 GPRESSAVG: 41350 3.34269e+13 -2.73278e+08 1944.08 -4.69634e+13 7.70917e+07 -1234.66 3.72944e+13 3.94995e+07 14358.3 ENERGY: 41350 7166.7657 12929.3507 5824.5670 92.1904 -31382.5544 99999999.9999 0.0000 0.0000 8329.9206 99999999.9999 297.4178 99999999.9999 99999999.9999 295.5922 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41400 3.34269e+13 -2.73278e+08 1515.58 -4.69634e+13 7.70904e+07 -642.307 3.72944e+13 3.94998e+07 14354.2 GPRESSURE: 41400 3.34269e+13 -2.73278e+08 1522.04 -4.69634e+13 7.70903e+07 -646.735 3.72944e+13 3.94998e+07 14419.4 PRESSAVG: 41400 3.34269e+13 -2.73278e+08 1873.79 -4.69634e+13 7.70915e+07 -1430.49 3.72944e+13 3.94993e+07 14403.4 GPRESSAVG: 41400 3.34269e+13 -2.73278e+08 1869.47 -4.69634e+13 7.70915e+07 -1431.09 3.72944e+13 3.94993e+07 14401 ENERGY: 41400 7235.7079 13035.2330 5795.6494 80.3919 -31448.8909 99999999.9999 0.0000 0.0000 8375.0098 99999999.9999 299.0277 99999999.9999 99999999.9999 296.6311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41450 3.34269e+13 -2.73278e+08 1797.76 -4.69634e+13 7.70909e+07 -937.982 3.72944e+13 3.94999e+07 14894 GPRESSURE: 41450 3.34269e+13 -2.73278e+08 1742.58 -4.69634e+13 7.70908e+07 -866.313 3.72944e+13 3.95e+07 14919.2 PRESSAVG: 41450 3.34269e+13 -2.73279e+08 1799.03 -4.69634e+13 7.70916e+07 -1028.2 3.72944e+13 3.94993e+07 14136 GPRESSAVG: 41450 3.34269e+13 -2.73279e+08 1796.52 -4.69634e+13 7.70916e+07 -1026.95 3.72944e+13 3.94993e+07 14130.1 ENERGY: 41450 7140.8577 13086.3204 5889.3145 94.3054 -31426.4141 99999999.9999 0.0000 0.0000 8273.2181 99999999.9999 295.3933 99999999.9999 99999999.9999 298.3947 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41500 3.34269e+13 -2.73278e+08 2125.43 -4.69634e+13 7.70919e+07 -1865.07 3.72944e+13 3.95007e+07 13213.7 GPRESSURE: 41500 3.34269e+13 -2.73278e+08 2155.87 -4.69634e+13 7.70919e+07 -1836.49 3.72944e+13 3.95008e+07 13247 PRESSAVG: 41500 3.34269e+13 -2.73279e+08 1879.04 -4.69634e+13 7.70911e+07 -1471.65 3.72944e+13 3.94996e+07 13982.9 GPRESSAVG: 41500 3.34269e+13 -2.73279e+08 1877.53 -4.69634e+13 7.70911e+07 -1470.45 3.72944e+13 3.94996e+07 13978.8 TIMING: 41500 CPU: 1418.81, 0.033116/step Wall: 1418.81, 0.033116/step, 1.92717 hours remaining, 70224 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41500 7181.4605 12978.7505 5825.0120 84.4007 -31396.0791 99999999.9999 0.0000 0.0000 8361.9198 99999999.9999 298.5603 99999999.9999 99999999.9999 298.3624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41550 3.34269e+13 -2.73278e+08 2279.78 -4.69634e+13 7.70916e+07 -1161.31 3.72944e+13 3.9499e+07 13719.4 GPRESSURE: 41550 3.34269e+13 -2.73278e+08 2264.29 -4.69634e+13 7.70917e+07 -1126.71 3.72944e+13 3.94989e+07 13714.3 PRESSAVG: 41550 3.34269e+13 -2.73279e+08 2130.04 -4.69634e+13 7.70915e+07 -1378.9 3.72944e+13 3.9499e+07 14350.1 GPRESSAVG: 41550 3.34269e+13 -2.73279e+08 2133.63 -4.69634e+13 7.70915e+07 -1381.37 3.72944e+13 3.9499e+07 14346 ENERGY: 41550 7162.1024 13079.5764 5794.8467 84.7584 -31396.9635 99999999.9999 0.0000 0.0000 8444.9000 99999999.9999 301.5231 99999999.9999 99999999.9999 299.5289 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41600 3.34269e+13 -2.73279e+08 2175.93 -4.69634e+13 7.70909e+07 -1575.04 3.72944e+13 3.94997e+07 15248.2 GPRESSURE: 41600 3.34269e+13 -2.73279e+08 2179.74 -4.69634e+13 7.70908e+07 -1584.7 3.72944e+13 3.94997e+07 15316.1 PRESSAVG: 41600 3.34269e+13 -2.73278e+08 1749.53 -4.69634e+13 7.70912e+07 -1055.12 3.72944e+13 3.94993e+07 14254.8 GPRESSAVG: 41600 3.34269e+13 -2.73278e+08 1750.06 -4.69634e+13 7.70912e+07 -1051.23 3.72944e+13 3.94993e+07 14253 ENERGY: 41600 7187.9496 12970.8674 5846.7331 103.0140 -31410.8993 99999999.9999 0.0000 0.0000 8418.1492 99999999.9999 300.5680 99999999.9999 99999999.9999 300.2458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41650 3.34269e+13 -2.73278e+08 1859.72 -4.69634e+13 7.70909e+07 -986.236 3.72944e+13 3.94984e+07 14451.5 GPRESSURE: 41650 3.34269e+13 -2.73278e+08 1873.49 -4.69634e+13 7.70909e+07 -992.652 3.72944e+13 3.94984e+07 14393.4 PRESSAVG: 41650 3.34269e+13 -2.73278e+08 2225.79 -4.69634e+13 7.70916e+07 -1434.99 3.72944e+13 3.94995e+07 14418.4 GPRESSAVG: 41650 3.34269e+13 -2.73278e+08 2223.49 -4.69634e+13 7.70916e+07 -1438.52 3.72944e+13 3.94995e+07 14416.9 ENERGY: 41650 7184.0331 12939.3166 5842.2220 92.6007 -31402.1934 99999999.9999 0.0000 0.0000 8510.5196 99999999.9999 303.8661 99999999.9999 99999999.9999 300.1661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41700 3.34269e+13 -2.73279e+08 2447.11 -4.69634e+13 7.70912e+07 -1467.7 3.72944e+13 3.94989e+07 14610.3 GPRESSURE: 41700 3.34269e+13 -2.73279e+08 2382.01 -4.69634e+13 7.70913e+07 -1493.79 3.72944e+13 3.94989e+07 14587.2 PRESSAVG: 41700 3.34269e+13 -2.73279e+08 2003.4 -4.69634e+13 7.70913e+07 -1187.29 3.72944e+13 3.94994e+07 14417 GPRESSAVG: 41700 3.34269e+13 -2.73279e+08 2007.43 -4.69634e+13 7.70913e+07 -1185.92 3.72944e+13 3.94994e+07 14407.5 ENERGY: 41700 7222.9132 13016.1176 5844.1058 87.4034 -31414.6483 99999999.9999 0.0000 0.0000 8439.9254 99999999.9999 301.3455 99999999.9999 99999999.9999 300.1360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41750 3.34269e+13 -2.73279e+08 1426.2 -4.69634e+13 7.70917e+07 -636.567 3.72944e+13 3.94983e+07 14086.6 GPRESSURE: 41750 3.34269e+13 -2.73279e+08 1485.6 -4.69634e+13 7.70916e+07 -600.73 3.72944e+13 3.94984e+07 14119.3 PRESSAVG: 41750 3.34269e+13 -2.73279e+08 1769.52 -4.69634e+13 7.70916e+07 -1068.65 3.72944e+13 3.94992e+07 14072.9 GPRESSAVG: 41750 3.34269e+13 -2.73279e+08 1764.8 -4.69634e+13 7.70916e+07 -1069.83 3.72944e+13 3.94992e+07 14071.7 ENERGY: 41750 7209.4727 13048.7184 5828.4856 95.1646 -31391.9393 99999999.9999 0.0000 0.0000 8398.9161 99999999.9999 299.8813 99999999.9999 99999999.9999 301.1915 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41800 3.34269e+13 -2.73279e+08 1935.13 -4.69634e+13 7.70927e+07 -1391.85 3.72944e+13 3.95012e+07 13741.5 GPRESSURE: 41800 3.34269e+13 -2.73279e+08 1884.26 -4.69634e+13 7.70927e+07 -1359.69 3.72944e+13 3.95012e+07 13759.6 PRESSAVG: 41800 3.34269e+13 -2.73279e+08 1936.01 -4.69634e+13 7.70915e+07 -1506.62 3.72944e+13 3.94995e+07 14599.3 GPRESSAVG: 41800 3.34269e+13 -2.73279e+08 1938.4 -4.69634e+13 7.70915e+07 -1500.25 3.72944e+13 3.94995e+07 14596.4 ENERGY: 41800 7207.2057 13004.8572 5878.2474 83.7952 -31415.4880 99999999.9999 0.0000 0.0000 8388.7586 99999999.9999 299.5186 99999999.9999 99999999.9999 299.1323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41850 3.34269e+13 -2.73278e+08 2273.63 -4.69634e+13 7.7092e+07 -2385.44 3.72944e+13 3.95003e+07 16246.1 GPRESSURE: 41850 3.34269e+13 -2.73278e+08 2273.37 -4.69634e+13 7.7092e+07 -2437.38 3.72944e+13 3.95003e+07 16280.6 PRESSAVG: 41850 3.34269e+13 -2.73278e+08 1615.6 -4.69634e+13 7.70917e+07 -1325.72 3.72944e+13 3.94995e+07 14402.5 GPRESSAVG: 41850 3.34269e+13 -2.73278e+08 1615.06 -4.69634e+13 7.70917e+07 -1329.84 3.72944e+13 3.94995e+07 14398.8 ENERGY: 41850 7254.0595 13083.8119 5841.4796 90.1301 -31441.0375 99999999.9999 0.0000 0.0000 8327.0419 99999999.9999 297.3150 99999999.9999 99999999.9999 300.3335 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41900 3.34269e+13 -2.73278e+08 2187.44 -4.69634e+13 7.70915e+07 -1068.81 3.72944e+13 3.95011e+07 13401.6 GPRESSURE: 41900 3.34269e+13 -2.73278e+08 2110.48 -4.69634e+13 7.70914e+07 -1147.92 3.72944e+13 3.95011e+07 13441.1 PRESSAVG: 41900 3.34269e+13 -2.73279e+08 2128.54 -4.69634e+13 7.70915e+07 -1274.81 3.72944e+13 3.94995e+07 14084 GPRESSAVG: 41900 3.34269e+13 -2.73279e+08 2122.05 -4.69634e+13 7.70915e+07 -1275.72 3.72944e+13 3.94995e+07 14084.9 ENERGY: 41900 7214.1914 13153.6454 5870.6880 98.9684 -31410.2695 99999999.9999 0.0000 0.0000 8314.1987 99999999.9999 296.8565 99999999.9999 99999999.9999 301.2155 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 41950 3.34269e+13 -2.73279e+08 2321.43 -4.69634e+13 7.70917e+07 -1425.68 3.72944e+13 3.9499e+07 13838.3 GPRESSURE: 41950 3.34269e+13 -2.73279e+08 2328.83 -4.69634e+13 7.70915e+07 -1428.17 3.72944e+13 3.9499e+07 13898.5 PRESSAVG: 41950 3.34269e+13 -2.73278e+08 1794.64 -4.69634e+13 7.70914e+07 -1027.55 3.72944e+13 3.9499e+07 14345.7 GPRESSAVG: 41950 3.34269e+13 -2.73278e+08 1797.92 -4.69634e+13 7.70914e+07 -1025.93 3.72944e+13 3.9499e+07 14341.8 ENERGY: 41950 7171.1623 13003.8008 5851.5640 98.9645 -31393.9871 99999999.9999 0.0000 0.0000 8498.2716 99999999.9999 303.4288 99999999.9999 99999999.9999 301.9883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42000 3.34269e+13 -2.73278e+08 1918.44 -4.69634e+13 7.70905e+07 -1034.33 3.72944e+13 3.94991e+07 14247.8 GPRESSURE: 42000 3.34269e+13 -2.73278e+08 2026.98 -4.69634e+13 7.70905e+07 -979.372 3.72944e+13 3.94991e+07 14254.2 PRESSAVG: 42000 3.34269e+13 -2.73279e+08 1807.08 -4.69634e+13 7.70912e+07 -1327.42 3.72944e+13 3.94992e+07 14196.3 GPRESSAVG: 42000 3.34269e+13 -2.73279e+08 1806.81 -4.69634e+13 7.70912e+07 -1328.48 3.72944e+13 3.94992e+07 14193.5 TIMING: 42000 CPU: 1435.41, 0.0332032/step Wall: 1435.41, 0.0332032/step, 1.92763 hours remaining, 70232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 7179.3711 13037.9199 5858.4690 88.3159 -31406.0731 99999999.9999 0.0000 0.0000 8390.7795 99999999.9999 299.5908 99999999.9999 99999999.9999 301.2121 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42050 3.34269e+13 -2.73279e+08 1667.28 -4.69634e+13 7.70915e+07 -1909.17 3.72944e+13 3.94972e+07 14297.1 GPRESSURE: 42050 3.34269e+13 -2.73279e+08 1709.29 -4.69634e+13 7.70915e+07 -1819.27 3.72944e+13 3.94973e+07 14311.2 PRESSAVG: 42050 3.34269e+13 -2.73279e+08 1827.6 -4.69634e+13 7.70918e+07 -1709.91 3.72944e+13 3.94991e+07 14184.6 GPRESSAVG: 42050 3.34269e+13 -2.73279e+08 1829.07 -4.69634e+13 7.70918e+07 -1706.69 3.72944e+13 3.94991e+07 14177.1 ENERGY: 42050 7195.1707 12973.1357 5806.0126 93.8211 -31406.4550 99999999.9999 0.0000 0.0000 8522.3884 99999999.9999 304.2898 99999999.9999 99999999.9999 301.7329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42100 3.34269e+13 -2.73279e+08 1786.35 -4.69634e+13 7.70906e+07 -987.3 3.72944e+13 3.94992e+07 14157.9 GPRESSURE: 42100 3.34269e+13 -2.73279e+08 1772.42 -4.69634e+13 7.70906e+07 -968.743 3.72944e+13 3.94992e+07 14144 PRESSAVG: 42100 3.34269e+13 -2.73279e+08 2248.53 -4.69634e+13 7.70915e+07 -1204.55 3.72944e+13 3.94997e+07 14332.5 GPRESSAVG: 42100 3.34269e+13 -2.73279e+08 2248.82 -4.69634e+13 7.70915e+07 -1206.57 3.72944e+13 3.94997e+07 14331.1 ENERGY: 42100 7198.4787 13042.5100 5851.2163 91.4725 -31422.5311 99999999.9999 0.0000 0.0000 8365.1498 99999999.9999 298.6757 99999999.9999 99999999.9999 299.8752 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42150 3.34269e+13 -2.73279e+08 1940.36 -4.69634e+13 7.70912e+07 -1485 3.72944e+13 3.95005e+07 13349.1 GPRESSURE: 42150 3.34269e+13 -2.73279e+08 1937.81 -4.69634e+13 7.70912e+07 -1452.35 3.72944e+13 3.95004e+07 13371.7 PRESSAVG: 42150 3.34269e+13 -2.73279e+08 1830.73 -4.69634e+13 7.70912e+07 -1114.12 3.72944e+13 3.94991e+07 14228.2 GPRESSAVG: 42150 3.34269e+13 -2.73279e+08 1830.7 -4.69634e+13 7.70912e+07 -1117.3 3.72944e+13 3.94991e+07 14224.5 ENERGY: 42150 7210.6458 13092.8359 5905.1176 96.6638 -31426.3939 99999999.9999 0.0000 0.0000 8443.1026 99999999.9999 301.4590 99999999.9999 99999999.9999 300.5885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42200 3.34269e+13 -2.73278e+08 2364.25 -4.69634e+13 7.70927e+07 -1062.46 3.72944e+13 3.94996e+07 13296.4 GPRESSURE: 42200 3.34269e+13 -2.73278e+08 2367.31 -4.69634e+13 7.70927e+07 -1064.29 3.72944e+13 3.94996e+07 13261.8 PRESSAVG: 42200 3.34269e+13 -2.73279e+08 1899.07 -4.69634e+13 7.70912e+07 -1453.48 3.72944e+13 3.94991e+07 14380.5 GPRESSAVG: 42200 3.34269e+13 -2.73279e+08 1901.38 -4.69634e+13 7.70912e+07 -1450.51 3.72944e+13 3.94991e+07 14376.1 ENERGY: 42200 7197.8612 13074.8985 5917.8161 98.7285 -31454.6435 99999999.9999 0.0000 0.0000 8353.5202 99999999.9999 298.2604 99999999.9999 99999999.9999 301.0996 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42250 3.34269e+13 -2.73278e+08 1338.08 -4.69634e+13 7.70918e+07 -1189.63 3.72944e+13 3.94991e+07 13047.4 GPRESSURE: 42250 3.34269e+13 -2.73278e+08 1289.3 -4.69634e+13 7.70917e+07 -1216.19 3.72944e+13 3.94992e+07 13133.2 PRESSAVG: 42250 3.34269e+13 -2.73279e+08 1786.09 -4.69634e+13 7.70918e+07 -1160.85 3.72944e+13 3.94995e+07 14165.3 GPRESSAVG: 42250 3.34269e+13 -2.73279e+08 1784.24 -4.69634e+13 7.70918e+07 -1162.88 3.72944e+13 3.94995e+07 14164 ENERGY: 42250 7169.6911 13079.3439 5841.5470 92.8150 -31410.3504 99999999.9999 0.0000 0.0000 8482.7303 99999999.9999 302.8739 99999999.9999 99999999.9999 300.6546 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42300 3.34269e+13 -2.73278e+08 1756.65 -4.69634e+13 7.70908e+07 -1876.24 3.72944e+13 3.94996e+07 15409.3 GPRESSURE: 42300 3.34269e+13 -2.73278e+08 1757.89 -4.69634e+13 7.70908e+07 -1839.15 3.72944e+13 3.94996e+07 15390 PRESSAVG: 42300 3.34269e+13 -2.73279e+08 1866.29 -4.69634e+13 7.70913e+07 -1215.79 3.72944e+13 3.94989e+07 14264.3 GPRESSAVG: 42300 3.34269e+13 -2.73279e+08 1861.4 -4.69634e+13 7.70913e+07 -1212.58 3.72944e+13 3.94989e+07 14258.2 ENERGY: 42300 7137.1572 13093.0482 5860.7766 96.9703 -31413.8623 99999999.9999 0.0000 0.0000 8431.6699 99999999.9999 301.0508 99999999.9999 99999999.9999 300.9225 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42350 3.34269e+13 -2.73278e+08 1915.06 -4.69634e+13 7.70923e+07 -1312.17 3.72944e+13 3.94994e+07 14579 GPRESSURE: 42350 3.34269e+13 -2.73278e+08 1950.28 -4.69634e+13 7.70923e+07 -1385.8 3.72944e+13 3.94992e+07 14598.6 PRESSAVG: 42350 3.34269e+13 -2.73279e+08 1860.3 -4.69634e+13 7.70915e+07 -1440.2 3.72944e+13 3.94994e+07 14525 GPRESSAVG: 42350 3.34269e+13 -2.73279e+08 1866.09 -4.69634e+13 7.70915e+07 -1442.11 3.72944e+13 3.94994e+07 14522.9 ENERGY: 42350 7187.5257 13071.9722 5884.1218 86.4178 -31404.6106 99999999.9999 0.0000 0.0000 8444.8645 99999999.9999 301.5219 99999999.9999 99999999.9999 300.8296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42400 3.34269e+13 -2.73278e+08 2321.33 -4.69634e+13 7.70919e+07 -1413.62 3.72944e+13 3.94996e+07 13517.7 GPRESSURE: 42400 3.34269e+13 -2.73278e+08 2288.19 -4.69634e+13 7.70919e+07 -1406.73 3.72944e+13 3.94996e+07 13514.9 PRESSAVG: 42400 3.34269e+13 -2.73278e+08 1726.58 -4.69634e+13 7.70915e+07 -1355.7 3.72944e+13 3.94991e+07 14085.1 GPRESSAVG: 42400 3.34269e+13 -2.73278e+08 1723.55 -4.69634e+13 7.70915e+07 -1355.26 3.72944e+13 3.94991e+07 14082.1 ENERGY: 42400 7246.9345 13063.5891 5862.0095 92.5794 -31392.4090 99999999.9999 0.0000 0.0000 8395.1758 99999999.9999 299.7477 99999999.9999 99999999.9999 301.4599 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42450 3.34269e+13 -2.73278e+08 1846.4 -4.69634e+13 7.70917e+07 -1194.19 3.72944e+13 3.94983e+07 13927.8 GPRESSURE: 42450 3.34269e+13 -2.73278e+08 1798.23 -4.69634e+13 7.70917e+07 -1203.84 3.72944e+13 3.94983e+07 13901.6 PRESSAVG: 42450 3.34269e+13 -2.73279e+08 2023.68 -4.69634e+13 7.70916e+07 -1303.31 3.72944e+13 3.94992e+07 13987.4 GPRESSAVG: 42450 3.34269e+13 -2.73279e+08 2024.54 -4.69634e+13 7.70916e+07 -1307.47 3.72944e+13 3.94992e+07 13983.8 ENERGY: 42450 7241.4466 13163.0323 5833.7399 90.5364 -31407.0972 99999999.9999 0.0000 0.0000 8461.6854 99999999.9999 302.1224 99999999.9999 99999999.9999 302.6138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42500 3.34269e+13 -2.73279e+08 1693.57 -4.69634e+13 7.70921e+07 -1180.11 3.72944e+13 3.94986e+07 14213.1 GPRESSURE: 42500 3.34269e+13 -2.73279e+08 1702.45 -4.69634e+13 7.70921e+07 -1166.48 3.72944e+13 3.94985e+07 14172.2 PRESSAVG: 42500 3.34269e+13 -2.73279e+08 1999.59 -4.69634e+13 7.7092e+07 -1265.7 3.72944e+13 3.94989e+07 14299.1 GPRESSAVG: 42500 3.34269e+13 -2.73279e+08 1999.28 -4.69634e+13 7.7092e+07 -1261.42 3.72944e+13 3.94989e+07 14291.4 TIMING: 42500 CPU: 1451.95, 0.0330888/step Wall: 1451.95, 0.0330888/step, 1.91639 hours remaining, 70070 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42500 7176.0731 13139.3527 5817.1016 85.2848 -31409.9402 99999999.9999 0.0000 0.0000 8471.5030 99999999.9999 302.4730 99999999.9999 99999999.9999 302.5705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42550 3.34269e+13 -2.73278e+08 1526.15 -4.69634e+13 7.70915e+07 -1378.98 3.72944e+13 3.95e+07 14474 GPRESSURE: 42550 3.34269e+13 -2.73278e+08 1559.69 -4.69634e+13 7.70916e+07 -1338.26 3.72944e+13 3.95001e+07 14457.6 PRESSAVG: 42550 3.34269e+13 -2.73279e+08 1915.49 -4.69634e+13 7.70912e+07 -1112.45 3.72944e+13 3.94998e+07 14410.9 GPRESSAVG: 42550 3.34269e+13 -2.73279e+08 1912.55 -4.69634e+13 7.70912e+07 -1115.09 3.72944e+13 3.94998e+07 14404.6 ENERGY: 42550 7229.8517 12983.8223 5848.6724 96.3167 -31398.9723 99999999.9999 0.0000 0.0000 8490.0627 99999999.9999 303.1357 99999999.9999 99999999.9999 301.4514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42600 3.34269e+13 -2.73279e+08 1872.16 -4.69634e+13 7.70912e+07 -1455.47 3.72944e+13 3.94998e+07 14916.9 GPRESSURE: 42600 3.34269e+13 -2.73279e+08 1888.94 -4.69634e+13 7.70911e+07 -1389.75 3.72944e+13 3.94998e+07 14945 PRESSAVG: 42600 3.34269e+13 -2.73279e+08 2088.75 -4.69634e+13 7.70912e+07 -1375.76 3.72944e+13 3.94994e+07 14372.8 GPRESSAVG: 42600 3.34269e+13 -2.73279e+08 2092.33 -4.69634e+13 7.70912e+07 -1376.72 3.72944e+13 3.94994e+07 14372.2 ENERGY: 42600 7194.7502 13139.3476 5812.0094 86.5886 -31398.3587 99999999.9999 0.0000 0.0000 8410.2592 99999999.9999 300.2863 99999999.9999 99999999.9999 301.1323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42650 3.34269e+13 -2.73278e+08 2268.83 -4.69634e+13 7.7092e+07 -1032.37 3.72944e+13 3.94991e+07 14366.1 GPRESSURE: 42650 3.34269e+13 -2.73278e+08 2235.99 -4.69634e+13 7.7092e+07 -1043.9 3.72944e+13 3.9499e+07 14364.4 PRESSAVG: 42650 3.34269e+13 -2.73279e+08 2038.44 -4.69634e+13 7.70916e+07 -1413.25 3.72944e+13 3.94993e+07 14304.5 GPRESSAVG: 42650 3.34269e+13 -2.73279e+08 2036.74 -4.69634e+13 7.70916e+07 -1414.2 3.72944e+13 3.94993e+07 14300 ENERGY: 42650 7215.4105 13083.2597 5851.0540 91.8387 -31393.6706 99999999.9999 0.0000 0.0000 8429.4922 99999999.9999 300.9730 99999999.9999 99999999.9999 301.0953 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42700 3.34269e+13 -2.73279e+08 2914.55 -4.69634e+13 7.70908e+07 -906.912 3.72944e+13 3.94988e+07 12851 GPRESSURE: 42700 3.34269e+13 -2.73279e+08 2892.54 -4.69634e+13 7.70908e+07 -935.291 3.72944e+13 3.94987e+07 12881 PRESSAVG: 42700 3.34269e+13 -2.73279e+08 2059.29 -4.69634e+13 7.70913e+07 -1111.23 3.72944e+13 3.94995e+07 14447.5 GPRESSAVG: 42700 3.34269e+13 -2.73279e+08 2053.87 -4.69634e+13 7.70913e+07 -1110.81 3.72944e+13 3.94995e+07 14446.2 ENERGY: 42700 7248.0230 13076.3351 5821.7379 93.2538 -31399.6955 99999999.9999 0.0000 0.0000 8419.6035 99999999.9999 300.6199 99999999.9999 99999999.9999 301.8777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42750 3.34269e+13 -2.73279e+08 1327.25 -4.69634e+13 7.70915e+07 -1386.09 3.72944e+13 3.94998e+07 14337.4 GPRESSURE: 42750 3.34269e+13 -2.73278e+08 1259.92 -4.69634e+13 7.70915e+07 -1347.49 3.72944e+13 3.94999e+07 14395 PRESSAVG: 42750 3.34269e+13 -2.73279e+08 1615.45 -4.69634e+13 7.70914e+07 -1428.65 3.72944e+13 3.94993e+07 14154.6 GPRESSAVG: 42750 3.34269e+13 -2.73279e+08 1618.17 -4.69634e+13 7.70914e+07 -1427.58 3.72944e+13 3.94993e+07 14153 ENERGY: 42750 7162.9781 13062.5792 5852.8631 101.3927 -31403.3912 99999999.9999 0.0000 0.0000 8384.6070 99999999.9999 299.3704 99999999.9999 99999999.9999 301.7384 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42800 3.34269e+13 -2.73278e+08 1610.18 -4.69634e+13 7.70914e+07 -1031.29 3.72944e+13 3.95002e+07 14217.1 GPRESSURE: 42800 3.34269e+13 -2.73278e+08 1648.71 -4.69634e+13 7.70914e+07 -1046.72 3.72944e+13 3.95001e+07 14251 PRESSAVG: 42800 3.34269e+13 -2.73279e+08 1938.86 -4.69634e+13 7.70915e+07 -1127.93 3.72944e+13 3.94995e+07 14347.3 GPRESSAVG: 42800 3.34269e+13 -2.73279e+08 1937.89 -4.69634e+13 7.70915e+07 -1127.1 3.72944e+13 3.94995e+07 14342.3 ENERGY: 42800 7146.7452 12977.1085 5806.5653 89.0966 -31377.8362 99999999.9999 0.0000 0.0000 8503.9538 99999999.9999 303.6316 99999999.9999 99999999.9999 299.8100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42850 3.34269e+13 -2.73278e+08 1847.1 -4.69634e+13 7.70915e+07 -902.891 3.72944e+13 3.94997e+07 14703.4 GPRESSURE: 42850 3.34269e+13 -2.73278e+08 1847.52 -4.69634e+13 7.70916e+07 -952.181 3.72944e+13 3.94996e+07 14672.8 PRESSAVG: 42850 3.34269e+13 -2.73278e+08 1807.07 -4.69634e+13 7.70915e+07 -1165.1 3.72944e+13 3.94995e+07 14415.8 GPRESSAVG: 42850 3.34269e+13 -2.73278e+08 1805.19 -4.69634e+13 7.70915e+07 -1171.87 3.72944e+13 3.94995e+07 14411.8 ENERGY: 42850 7151.4961 13037.1324 5814.4313 91.7345 -31377.5696 99999999.9999 0.0000 0.0000 8316.0588 99999999.9999 296.9229 99999999.9999 99999999.9999 299.3564 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42900 3.34269e+13 -2.73278e+08 1770.33 -4.69634e+13 7.7091e+07 -1680.22 3.72944e+13 3.94998e+07 14032.8 GPRESSURE: 42900 3.34269e+13 -2.73278e+08 1787.74 -4.69634e+13 7.7091e+07 -1630.11 3.72944e+13 3.94999e+07 14019 PRESSAVG: 42900 3.34269e+13 -2.73279e+08 1917.31 -4.69634e+13 7.70913e+07 -1489.83 3.72944e+13 3.94991e+07 14093.4 GPRESSAVG: 42900 3.34269e+13 -2.73279e+08 1920.73 -4.69634e+13 7.70913e+07 -1484.02 3.72944e+13 3.94991e+07 14090.7 ENERGY: 42900 7166.0523 12996.8027 5874.7450 85.3705 -31392.8586 99999999.9999 0.0000 0.0000 8338.8184 99999999.9999 297.7355 99999999.9999 99999999.9999 298.0420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 42950 3.34269e+13 -2.73279e+08 1244.73 -4.69634e+13 7.70914e+07 -958.5 3.72944e+13 3.95002e+07 15129.8 GPRESSURE: 42950 3.34269e+13 -2.73279e+08 1283.36 -4.69634e+13 7.70914e+07 -961.467 3.72944e+13 3.95002e+07 15028.8 PRESSAVG: 42950 3.34269e+13 -2.73279e+08 1943.65 -4.69634e+13 7.70914e+07 -1380.35 3.72944e+13 3.94994e+07 14290.8 GPRESSAVG: 42950 3.34269e+13 -2.73279e+08 1942.28 -4.69634e+13 7.70914e+07 -1380 3.72944e+13 3.94994e+07 14282.8 ENERGY: 42950 7195.7794 12986.4986 5901.2558 88.0303 -31437.7719 99999999.9999 0.0000 0.0000 8415.6458 99999999.9999 300.4786 99999999.9999 99999999.9999 298.1215 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43000 3.34269e+13 -2.7328e+08 2312.58 -4.69634e+13 7.70918e+07 -751.006 3.72944e+13 3.94987e+07 13958.6 GPRESSURE: 43000 3.34269e+13 -2.7328e+08 2340.95 -4.69634e+13 7.70918e+07 -716.749 3.72944e+13 3.94987e+07 13945.1 PRESSAVG: 43000 3.34269e+13 -2.73279e+08 1834.27 -4.69634e+13 7.70917e+07 -1121.19 3.72944e+13 3.9499e+07 14054.2 GPRESSAVG: 43000 3.34269e+13 -2.73279e+08 1828.14 -4.69634e+13 7.70917e+07 -1125.3 3.72944e+13 3.9499e+07 14053.2 TIMING: 43000 CPU: 1468.47, 0.0330287/step Wall: 1468.47, 0.0330287/step, 1.90833 hours remaining, 70188 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43000 7158.3195 13050.3550 5882.6337 87.8124 -31389.1494 99999999.9999 0.0000 0.0000 8342.9188 99999999.9999 297.8819 99999999.9999 99999999.9999 299.8195 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43050 3.34269e+13 -2.7328e+08 1593.76 -4.69634e+13 7.70909e+07 -2048.29 3.72944e+13 3.94985e+07 13559.7 GPRESSURE: 43050 3.34269e+13 -2.7328e+08 1626.12 -4.69634e+13 7.70909e+07 -2094.81 3.72944e+13 3.94985e+07 13504.9 PRESSAVG: 43050 3.34269e+13 -2.73279e+08 1708.52 -4.69634e+13 7.70913e+07 -1222.38 3.72944e+13 3.94996e+07 14413.1 GPRESSAVG: 43050 3.34269e+13 -2.73279e+08 1711.83 -4.69634e+13 7.70913e+07 -1221.22 3.72944e+13 3.94996e+07 14407.3 ENERGY: 43050 7227.2758 12985.6494 5839.0387 83.7908 -31378.2202 99999999.9999 0.0000 0.0000 8427.7607 99999999.9999 300.9112 99999999.9999 99999999.9999 300.2316 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43100 3.34269e+13 -2.73278e+08 1685.03 -4.69634e+13 7.70914e+07 -1341.61 3.72944e+13 3.94996e+07 14321 GPRESSURE: 43100 3.34269e+13 -2.73278e+08 1730.67 -4.69634e+13 7.70913e+07 -1284.53 3.72944e+13 3.94996e+07 14325.5 PRESSAVG: 43100 3.34269e+13 -2.73279e+08 2191.15 -4.69634e+13 7.70912e+07 -1290.99 3.72944e+13 3.94992e+07 14242.5 GPRESSAVG: 43100 3.34269e+13 -2.73279e+08 2192.57 -4.69634e+13 7.70912e+07 -1294.57 3.72944e+13 3.94992e+07 14242.3 ENERGY: 43100 7194.0268 13083.5098 5891.6122 89.9300 -31400.9793 99999999.9999 0.0000 0.0000 8346.3806 99999999.9999 298.0055 99999999.9999 99999999.9999 299.0660 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43150 3.34269e+13 -2.73279e+08 1804.25 -4.69634e+13 7.70915e+07 -1850.64 3.72944e+13 3.94987e+07 14735.7 GPRESSURE: 43150 3.34269e+13 -2.73279e+08 1744.28 -4.69634e+13 7.70915e+07 -1873.6 3.72944e+13 3.94987e+07 14749.9 PRESSAVG: 43150 3.34269e+13 -2.73279e+08 2127.38 -4.69634e+13 7.7091e+07 -1429.02 3.72944e+13 3.94992e+07 14628.1 GPRESSAVG: 43150 3.34269e+13 -2.73279e+08 2122.96 -4.69634e+13 7.7091e+07 -1430.13 3.72944e+13 3.94992e+07 14626.3 ENERGY: 43150 7210.6844 13069.5235 5834.4203 79.9363 -31386.7948 99999999.9999 0.0000 0.0000 8373.6734 99999999.9999 298.9800 99999999.9999 99999999.9999 299.8779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43200 3.34269e+13 -2.73278e+08 2534.34 -4.69634e+13 7.70914e+07 -1335.7 3.72944e+13 3.94989e+07 14340 GPRESSURE: 43200 3.34269e+13 -2.73278e+08 2586.33 -4.69634e+13 7.70914e+07 -1346.24 3.72944e+13 3.94988e+07 14349.5 PRESSAVG: 43200 3.34269e+13 -2.73279e+08 1660.87 -4.69634e+13 7.70917e+07 -1137.06 3.72944e+13 3.94999e+07 14162 GPRESSAVG: 43200 3.34269e+13 -2.73279e+08 1664.5 -4.69634e+13 7.70917e+07 -1136.68 3.72944e+13 3.94999e+07 14158.9 ENERGY: 43200 7182.8202 13007.6469 5877.0594 85.0986 -31402.1541 99999999.9999 0.0000 0.0000 8451.8647 99999999.9999 301.7718 99999999.9999 99999999.9999 300.0884 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43250 3.34269e+13 -2.73279e+08 1462.59 -4.69634e+13 7.70908e+07 -645.823 3.72944e+13 3.95001e+07 15519.5 GPRESSURE: 43250 3.34269e+13 -2.73279e+08 1434.37 -4.69634e+13 7.70908e+07 -645.488 3.72944e+13 3.95001e+07 15538.8 PRESSAVG: 43250 3.34269e+13 -2.73279e+08 1821.49 -4.69634e+13 7.70914e+07 -1259.4 3.72944e+13 3.94995e+07 14367.1 GPRESSAVG: 43250 3.34269e+13 -2.73279e+08 1817.51 -4.69634e+13 7.70913e+07 -1260.08 3.72944e+13 3.94995e+07 14365.6 ENERGY: 43250 7214.5332 13112.8806 5829.7863 102.9024 -31422.4065 99999999.9999 0.0000 0.0000 8360.7021 99999999.9999 298.5169 99999999.9999 99999999.9999 299.5058 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43300 3.34269e+13 -2.73279e+08 2121.89 -4.69634e+13 7.70912e+07 -1309.37 3.72944e+13 3.94993e+07 14439.5 GPRESSURE: 43300 3.34269e+13 -2.73279e+08 2172.69 -4.69634e+13 7.70912e+07 -1346.78 3.72944e+13 3.94994e+07 14478.3 PRESSAVG: 43300 3.34269e+13 -2.73279e+08 1842.97 -4.69634e+13 7.70911e+07 -988.55 3.72944e+13 3.94992e+07 14046.1 GPRESSAVG: 43300 3.34269e+13 -2.73279e+08 1844.79 -4.69634e+13 7.70911e+07 -988.282 3.72944e+13 3.94992e+07 14044 ENERGY: 43300 7194.6819 13115.4513 5804.8619 86.1772 -31427.1656 99999999.9999 0.0000 0.0000 8428.8737 99999999.9999 300.9509 99999999.9999 99999999.9999 301.0064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43350 3.34269e+13 -2.7328e+08 1945.45 -4.69634e+13 7.70913e+07 -1358.74 3.72944e+13 3.94985e+07 14221.9 GPRESSURE: 43350 3.34269e+13 -2.7328e+08 1901.7 -4.69634e+13 7.70914e+07 -1429.61 3.72944e+13 3.94984e+07 14159.2 PRESSAVG: 43350 3.34269e+13 -2.73279e+08 2128.83 -4.69634e+13 7.70916e+07 -1620.98 3.72944e+13 3.94991e+07 14418.4 GPRESSAVG: 43350 3.34269e+13 -2.73279e+08 2129.26 -4.69634e+13 7.70915e+07 -1622.46 3.72944e+13 3.94991e+07 14411.1 ENERGY: 43350 7217.3047 13066.0777 5826.7338 86.2721 -31399.6425 99999999.9999 0.0000 0.0000 8411.2336 99999999.9999 300.3211 99999999.9999 99999999.9999 301.0382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43400 3.34269e+13 -2.73279e+08 1140.04 -4.69634e+13 7.70915e+07 -902.992 3.72944e+13 3.94988e+07 13719.1 GPRESSURE: 43400 3.34269e+13 -2.73279e+08 1150.03 -4.69634e+13 7.70914e+07 -837.157 3.72944e+13 3.94988e+07 13779.9 PRESSAVG: 43400 3.34269e+13 -2.73279e+08 1858.7 -4.69634e+13 7.70915e+07 -924.873 3.72944e+13 3.94993e+07 14293.5 GPRESSAVG: 43400 3.34269e+13 -2.73279e+08 1861.67 -4.69634e+13 7.70914e+07 -922.619 3.72944e+13 3.94993e+07 14292 ENERGY: 43400 7234.1933 13016.2667 5865.4321 90.3392 -31404.1301 99999999.9999 0.0000 0.0000 8442.7044 99999999.9999 301.4447 99999999.9999 99999999.9999 299.5077 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43450 3.34269e+13 -2.73279e+08 1742.72 -4.69634e+13 7.70905e+07 -1159.64 3.72944e+13 3.94998e+07 13948.6 GPRESSURE: 43450 3.34269e+13 -2.73279e+08 1767.79 -4.69634e+13 7.70906e+07 -1139.82 3.72944e+13 3.94998e+07 13866 PRESSAVG: 43450 3.34269e+13 -2.73279e+08 1829.14 -4.69634e+13 7.70915e+07 -1371.08 3.72944e+13 3.94989e+07 14687.9 GPRESSAVG: 43450 3.34269e+13 -2.73279e+08 1831.42 -4.69634e+13 7.70915e+07 -1369.74 3.72944e+13 3.94989e+07 14684.8 ENERGY: 43450 7184.6126 13061.0418 5870.9367 95.8652 -31404.4206 99999999.9999 0.0000 0.0000 8369.6527 99999999.9999 298.8364 99999999.9999 99999999.9999 299.6252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43500 3.34269e+13 -2.73278e+08 1665.28 -4.69634e+13 7.70918e+07 -1019.7 3.72944e+13 3.94994e+07 13910.5 GPRESSURE: 43500 3.34269e+13 -2.73278e+08 1682.12 -4.69634e+13 7.70918e+07 -1032.26 3.72944e+13 3.94995e+07 13928.5 PRESSAVG: 43500 3.34269e+13 -2.73279e+08 1691.27 -4.69634e+13 7.70916e+07 -1225.91 3.72944e+13 3.94995e+07 13954.7 GPRESSAVG: 43500 3.34269e+13 -2.73279e+08 1688.29 -4.69634e+13 7.70916e+07 -1222.44 3.72944e+13 3.94995e+07 13947.7 TIMING: 43500 CPU: 1485.02, 0.0331081/step Wall: 1485.02, 0.0331081/step, 1.90831 hours remaining, 70088 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43500 7138.4919 13081.6887 5889.8186 86.7024 -31419.3611 99999999.9999 0.0000 0.0000 8401.3919 99999999.9999 299.9697 99999999.9999 99999999.9999 299.7497 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43550 3.34269e+13 -2.73279e+08 2289.8 -4.69634e+13 7.70909e+07 -1261.47 3.72944e+13 3.95014e+07 13685.1 GPRESSURE: 43550 3.34269e+13 -2.73279e+08 2283.58 -4.69634e+13 7.70909e+07 -1378.96 3.72944e+13 3.95015e+07 13730.6 PRESSAVG: 43550 3.34269e+13 -2.73278e+08 2189.23 -4.69634e+13 7.70916e+07 -1402.73 3.72944e+13 3.94989e+07 14304.1 GPRESSAVG: 43550 3.34269e+13 -2.73278e+08 2188.21 -4.69634e+13 7.70916e+07 -1409.15 3.72944e+13 3.94989e+07 14303 ENERGY: 43550 7200.0103 12976.0636 5848.1735 96.2033 -31395.1415 99999999.9999 0.0000 0.0000 8471.4315 99999999.9999 302.4704 99999999.9999 99999999.9999 301.2165 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43600 3.34269e+13 -2.73279e+08 2532.31 -4.69634e+13 7.70911e+07 -1222.82 3.72944e+13 3.94993e+07 14772 GPRESSURE: 43600 3.34269e+13 -2.73279e+08 2567.26 -4.69634e+13 7.7091e+07 -1240.42 3.72944e+13 3.94993e+07 14781 PRESSAVG: 43600 3.34269e+13 -2.73278e+08 1907.51 -4.69634e+13 7.70914e+07 -1373.22 3.72944e+13 3.94992e+07 14295.6 GPRESSAVG: 43600 3.34269e+13 -2.73278e+08 1906.57 -4.69634e+13 7.70914e+07 -1375.43 3.72944e+13 3.94992e+07 14290.1 ENERGY: 43600 7180.1893 13087.3329 5814.9769 86.0418 -31457.3271 99999999.9999 0.0000 0.0000 8485.1507 99999999.9999 302.9603 99999999.9999 99999999.9999 301.7236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43650 3.34269e+13 -2.73279e+08 2147.41 -4.69634e+13 7.70916e+07 -1103.35 3.72944e+13 3.94966e+07 14962.2 GPRESSURE: 43650 3.34269e+13 -2.73279e+08 2154.2 -4.69634e+13 7.70916e+07 -1095.33 3.72944e+13 3.94966e+07 14983.9 PRESSAVG: 43650 3.34269e+13 -2.73278e+08 1957.22 -4.69634e+13 7.70914e+07 -1269.9 3.72944e+13 3.94993e+07 14399.2 GPRESSAVG: 43650 3.34269e+13 -2.73278e+08 1963.3 -4.69634e+13 7.70914e+07 -1262.82 3.72944e+13 3.94993e+07 14397 ENERGY: 43650 7178.1924 13075.0850 5903.0321 89.1364 -31418.4327 99999999.9999 0.0000 0.0000 8304.0098 99999999.9999 296.4927 99999999.9999 99999999.9999 300.1345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43700 3.34269e+13 -2.73279e+08 1396.44 -4.69634e+13 7.70913e+07 -1682.11 3.72944e+13 3.94993e+07 13897 GPRESSURE: 43700 3.34269e+13 -2.73278e+08 1432.14 -4.69634e+13 7.70914e+07 -1664.09 3.72944e+13 3.94992e+07 13857.4 PRESSAVG: 43700 3.34269e+13 -2.73279e+08 2054.13 -4.69634e+13 7.70913e+07 -1344.68 3.72944e+13 3.94992e+07 14224.7 GPRESSAVG: 43700 3.34269e+13 -2.73279e+08 2052.32 -4.69634e+13 7.70913e+07 -1351.74 3.72944e+13 3.94992e+07 14219.5 ENERGY: 43700 7204.4749 13126.1802 5852.8106 88.1148 -31387.8396 99999999.9999 0.0000 0.0000 8328.0897 99999999.9999 297.3524 99999999.9999 99999999.9999 299.8267 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43750 3.34269e+13 -2.73279e+08 1930.91 -4.69634e+13 7.70917e+07 -1194.92 3.72944e+13 3.94988e+07 14419.3 GPRESSURE: 43750 3.34269e+13 -2.73279e+08 2001.5 -4.69634e+13 7.70917e+07 -1226.08 3.72944e+13 3.94987e+07 14457.8 PRESSAVG: 43750 3.34269e+13 -2.73279e+08 1850.55 -4.69634e+13 7.70914e+07 -1316.84 3.72944e+13 3.94988e+07 14607 GPRESSAVG: 43750 3.34269e+13 -2.73279e+08 1846.93 -4.69634e+13 7.70914e+07 -1315.31 3.72944e+13 3.94988e+07 14605.2 ENERGY: 43750 7174.0138 13080.7407 5851.9988 83.1324 -31410.3459 99999999.9999 0.0000 0.0000 8350.0167 99999999.9999 298.1353 99999999.9999 99999999.9999 299.6009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43800 3.34269e+13 -2.73278e+08 2189.91 -4.69634e+13 7.70917e+07 -1883.65 3.72944e+13 3.94989e+07 14405.1 GPRESSURE: 43800 3.34269e+13 -2.73278e+08 2229.64 -4.69634e+13 7.70917e+07 -1912.54 3.72944e+13 3.94989e+07 14374 PRESSAVG: 43800 3.34269e+13 -2.73279e+08 1710.5 -4.69634e+13 7.70915e+07 -1251.42 3.72944e+13 3.94996e+07 13802.4 GPRESSAVG: 43800 3.34269e+13 -2.73279e+08 1714.32 -4.69634e+13 7.70915e+07 -1253.87 3.72944e+13 3.94996e+07 13798.6 ENERGY: 43800 7211.0175 13083.2905 5881.7614 88.0930 -31413.9324 99999999.9999 0.0000 0.0000 8284.8289 99999999.9999 295.8078 99999999.9999 99999999.9999 298.7671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43850 3.34269e+13 -2.73278e+08 1990.44 -4.69634e+13 7.70911e+07 -1531.73 3.72944e+13 3.95003e+07 14282.5 GPRESSURE: 43850 3.34269e+13 -2.73278e+08 1967.23 -4.69634e+13 7.70911e+07 -1490.31 3.72944e+13 3.95003e+07 14278.4 PRESSAVG: 43850 3.34269e+13 -2.73279e+08 2209.87 -4.69634e+13 7.70916e+07 -1371.61 3.72944e+13 3.94996e+07 14621.8 GPRESSAVG: 43850 3.34269e+13 -2.73279e+08 2206.9 -4.69634e+13 7.70916e+07 -1365.11 3.72944e+13 3.94996e+07 14618.1 ENERGY: 43850 7226.5893 12946.4676 5854.4762 92.2833 -31383.2417 99999999.9999 0.0000 0.0000 8452.2266 99999999.9999 301.7847 99999999.9999 99999999.9999 299.3767 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43900 3.34269e+13 -2.73278e+08 1590.41 -4.69634e+13 7.70912e+07 -926.985 3.72944e+13 3.94985e+07 12316.1 GPRESSURE: 43900 3.34269e+13 -2.73278e+08 1610.55 -4.69634e+13 7.70912e+07 -985.884 3.72944e+13 3.94985e+07 12345.4 PRESSAVG: 43900 3.34269e+13 -2.73279e+08 1857.16 -4.69634e+13 7.70915e+07 -1159.69 3.72944e+13 3.94992e+07 14091.2 GPRESSAVG: 43900 3.34269e+13 -2.73279e+08 1857.79 -4.69634e+13 7.70915e+07 -1165.22 3.72944e+13 3.94992e+07 14089.3 ENERGY: 43900 7183.4948 13007.5026 5833.6664 96.4975 -31379.8315 99999999.9999 0.0000 0.0000 8469.0185 99999999.9999 302.3843 99999999.9999 99999999.9999 300.5661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 43950 3.34269e+13 -2.73279e+08 1947.7 -4.69634e+13 7.70916e+07 -1628.92 3.72944e+13 3.9499e+07 14492.3 GPRESSURE: 43950 3.34269e+13 -2.73279e+08 1938.3 -4.69634e+13 7.70916e+07 -1594.28 3.72944e+13 3.9499e+07 14467.4 PRESSAVG: 43950 3.34269e+13 -2.73278e+08 1568.46 -4.69634e+13 7.70917e+07 -1286.39 3.72944e+13 3.94994e+07 14432.3 GPRESSAVG: 43950 3.34269e+13 -2.73278e+08 1570.43 -4.69634e+13 7.70917e+07 -1286.97 3.72944e+13 3.94994e+07 14428.8 ENERGY: 43950 7138.9126 13073.6818 5814.5024 86.7538 -31424.5611 99999999.9999 0.0000 0.0000 8516.0518 99999999.9999 304.0636 99999999.9999 99999999.9999 301.2503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44000 3.34269e+13 -2.73279e+08 1395.27 -4.69634e+13 7.70915e+07 -1694.3 3.72944e+13 3.9499e+07 15088.8 GPRESSURE: 44000 3.34269e+13 -2.73279e+08 1293.2 -4.69634e+13 7.70915e+07 -1646.03 3.72944e+13 3.94991e+07 15089.5 PRESSAVG: 44000 3.34269e+13 -2.73279e+08 1889.2 -4.69634e+13 7.70912e+07 -1398.63 3.72944e+13 3.94994e+07 14270.5 GPRESSAVG: 44000 3.34269e+13 -2.73279e+08 1888.38 -4.69634e+13 7.70912e+07 -1395.15 3.72944e+13 3.94994e+07 14265.6 TIMING: 44000 CPU: 1501.54, 0.0330327/step Wall: 1501.54, 0.0330327/step, 1.89938 hours remaining, 70232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 7191.9539 12991.0217 5846.2270 93.9387 -31405.9884 99999999.9999 0.0000 0.0000 8499.7087 99999999.9999 303.4801 99999999.9999 99999999.9999 300.7568 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44050 3.34269e+13 -2.73279e+08 1597.71 -4.69634e+13 7.7092e+07 -866.896 3.72944e+13 3.94985e+07 13643.6 GPRESSURE: 44050 3.34269e+13 -2.73279e+08 1595.94 -4.69634e+13 7.7092e+07 -870.632 3.72944e+13 3.94984e+07 13711.9 PRESSAVG: 44050 3.34269e+13 -2.73278e+08 2040.18 -4.69634e+13 7.70914e+07 -1300.21 3.72944e+13 3.9499e+07 13882.6 GPRESSAVG: 44050 3.34269e+13 -2.73278e+08 2036.12 -4.69634e+13 7.70914e+07 -1302.94 3.72944e+13 3.9499e+07 13882.2 ENERGY: 44050 7211.3943 12993.4003 5871.1458 89.3891 -31398.4670 99999999.9999 0.0000 0.0000 8456.7439 99999999.9999 301.9460 99999999.9999 99999999.9999 301.1987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44100 3.34269e+13 -2.73279e+08 1506.8 -4.69634e+13 7.70911e+07 -1273.33 3.72944e+13 3.94997e+07 15155.8 GPRESSURE: 44100 3.34269e+13 -2.73279e+08 1503.38 -4.69634e+13 7.70911e+07 -1305.02 3.72944e+13 3.94997e+07 15195.8 PRESSAVG: 44100 3.34269e+13 -2.73279e+08 1987.98 -4.69634e+13 7.70916e+07 -1225.56 3.72944e+13 3.94992e+07 14342.2 GPRESSAVG: 44100 3.34269e+13 -2.73279e+08 1994.49 -4.69634e+13 7.70916e+07 -1222.14 3.72944e+13 3.94992e+07 14338 ENERGY: 44100 7240.4595 13077.8441 5854.1763 104.4588 -31427.7302 99999999.9999 0.0000 0.0000 8398.9215 99999999.9999 299.8815 99999999.9999 99999999.9999 300.0887 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44150 3.34269e+13 -2.73279e+08 1710.38 -4.69634e+13 7.70908e+07 -1290.6 3.72944e+13 3.94986e+07 13515.4 GPRESSURE: 44150 3.34269e+13 -2.73279e+08 1733.64 -4.69634e+13 7.70908e+07 -1286.6 3.72944e+13 3.94987e+07 13514.7 PRESSAVG: 44150 3.34269e+13 -2.73279e+08 1952.62 -4.69634e+13 7.70913e+07 -1238.42 3.72944e+13 3.94996e+07 14302.1 GPRESSAVG: 44150 3.34269e+13 -2.73279e+08 1953.77 -4.69634e+13 7.70913e+07 -1242.57 3.72944e+13 3.94996e+07 14296.9 ENERGY: 44150 7155.8260 13052.2814 5867.6967 90.7536 -31370.8525 99999999.9999 0.0000 0.0000 8328.3207 99999999.9999 297.3607 99999999.9999 99999999.9999 300.9060 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44200 3.34269e+13 -2.73279e+08 1792.08 -4.69634e+13 7.7091e+07 -1445.5 3.72944e+13 3.95003e+07 14551 GPRESSURE: 44200 3.34269e+13 -2.73279e+08 1741.37 -4.69634e+13 7.7091e+07 -1461.99 3.72944e+13 3.95003e+07 14540.9 PRESSAVG: 44200 3.34269e+13 -2.73279e+08 1903.53 -4.69634e+13 7.70914e+07 -1220.5 3.72944e+13 3.94992e+07 14475.3 GPRESSAVG: 44200 3.34269e+13 -2.73279e+08 1901.02 -4.69634e+13 7.70914e+07 -1217.77 3.72944e+13 3.94992e+07 14470.9 ENERGY: 44200 7170.3388 12963.1231 5846.4535 89.2858 -31379.6436 99999999.9999 0.0000 0.0000 8485.8243 99999999.9999 302.9843 99999999.9999 99999999.9999 300.8507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44250 3.34269e+13 -2.73279e+08 2239.98 -4.69634e+13 7.70917e+07 -1742.88 3.72944e+13 3.94992e+07 13607.6 GPRESSURE: 44250 3.34269e+13 -2.73279e+08 2159.37 -4.69634e+13 7.70917e+07 -1746.42 3.72944e+13 3.94991e+07 13624.6 PRESSAVG: 44250 3.34269e+13 -2.73279e+08 1669.12 -4.69634e+13 7.70914e+07 -1343.59 3.72944e+13 3.94991e+07 14068.3 GPRESSAVG: 44250 3.34269e+13 -2.73279e+08 1667.24 -4.69634e+13 7.70914e+07 -1345.95 3.72944e+13 3.94991e+07 14066.8 ENERGY: 44250 7181.6685 12962.1550 5860.3010 88.4349 -31412.3133 99999999.9999 0.0000 0.0000 8483.8132 99999999.9999 302.9125 99999999.9999 99999999.9999 300.2934 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44300 3.34269e+13 -2.73278e+08 2364.58 -4.69634e+13 7.70913e+07 -1046.97 3.72944e+13 3.95004e+07 13974.8 GPRESSURE: 44300 3.34269e+13 -2.73278e+08 2376.51 -4.69634e+13 7.70912e+07 -1049.62 3.72944e+13 3.95004e+07 13966.4 PRESSAVG: 44300 3.34269e+13 -2.73278e+08 2096.24 -4.69634e+13 7.70917e+07 -1264.69 3.72944e+13 3.94994e+07 14563 GPRESSAVG: 44300 3.34269e+13 -2.73278e+08 2099.63 -4.69634e+13 7.70917e+07 -1260.25 3.72944e+13 3.94994e+07 14558.9 ENERGY: 44300 7209.8230 12989.5594 5846.5657 83.0318 -31382.1952 99999999.9999 0.0000 0.0000 8452.5702 99999999.9999 301.7970 99999999.9999 99999999.9999 299.3032 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44350 3.34269e+13 -2.73279e+08 1348.04 -4.69634e+13 7.7092e+07 -1407.45 3.72944e+13 3.95006e+07 14581.3 GPRESSURE: 44350 3.34269e+13 -2.73279e+08 1339.28 -4.69634e+13 7.7092e+07 -1427.01 3.72944e+13 3.95006e+07 14603 PRESSAVG: 44350 3.34269e+13 -2.73279e+08 1884.63 -4.69634e+13 7.70914e+07 -1179.45 3.72944e+13 3.94995e+07 14511.2 GPRESSAVG: 44350 3.34269e+13 -2.73279e+08 1884.18 -4.69634e+13 7.70914e+07 -1181.27 3.72944e+13 3.94995e+07 14509.9 ENERGY: 44350 7176.7824 13001.4322 5874.1084 95.4204 -31353.3503 99999999.9999 0.0000 0.0000 8344.5111 99999999.9999 297.9388 99999999.9999 99999999.9999 299.8805 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1540.82 LOAD: AVG 2.99292 MAX 3.16178 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.97187 LDB: TIME 1540.82 LOAD: AVG 2.99292 MAX 3.0509 PROXIES: TOTAL 461 MAXPE 14 MAXPATCH 8 Refine 0.97187 PRESSURE: 44400 3.34269e+13 -2.73279e+08 1914.04 -4.69634e+13 7.70914e+07 -1618.47 3.72944e+13 3.94985e+07 15543.6 GPRESSURE: 44400 3.34269e+13 -2.73279e+08 1913.42 -4.69634e+13 7.70915e+07 -1661.95 3.72944e+13 3.94984e+07 15489.7 PRESSAVG: 44400 3.34269e+13 -2.73279e+08 2042.53 -4.69634e+13 7.70911e+07 -1322.69 3.72944e+13 3.94996e+07 14469.8 GPRESSAVG: 44400 3.34269e+13 -2.73279e+08 2039.96 -4.69634e+13 7.70911e+07 -1328.24 3.72944e+13 3.94996e+07 14465.1 ENERGY: 44400 7180.8501 13011.7007 5841.6084 94.7244 -31386.6378 99999999.9999 0.0000 0.0000 8460.7433 99999999.9999 302.0888 99999999.9999 99999999.9999 299.0191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44450 3.34269e+13 -2.73279e+08 2026.83 -4.69634e+13 7.7091e+07 -1425.09 3.72944e+13 3.95006e+07 14116.1 GPRESSURE: 44450 3.34269e+13 -2.73279e+08 2040.1 -4.69634e+13 7.70911e+07 -1390.54 3.72944e+13 3.95006e+07 14096.9 PRESSAVG: 44450 3.34269e+13 -2.73279e+08 1617.41 -4.69634e+13 7.70915e+07 -1059.68 3.72944e+13 3.94994e+07 14127.7 GPRESSAVG: 44450 3.34269e+13 -2.73279e+08 1619.66 -4.69634e+13 7.70915e+07 -1053.39 3.72944e+13 3.94994e+07 14125.8 ENERGY: 44450 7170.6330 13145.5708 5836.0988 80.5622 -31393.4397 99999999.9999 0.0000 0.0000 8342.4270 99999999.9999 297.8644 99999999.9999 99999999.9999 300.4457 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44500 3.34269e+13 -2.73279e+08 1779.4 -4.69634e+13 7.70918e+07 -790.059 3.72944e+13 3.94982e+07 12888.8 GPRESSURE: 44500 3.34269e+13 -2.73278e+08 1749.79 -4.69634e+13 7.70918e+07 -835.146 3.72944e+13 3.94982e+07 12907.5 PRESSAVG: 44500 3.34269e+13 -2.73278e+08 1744.02 -4.69634e+13 7.70913e+07 -1392.35 3.72944e+13 3.94992e+07 14114.7 GPRESSAVG: 44500 3.34269e+13 -2.73278e+08 1739.76 -4.69634e+13 7.70913e+07 -1393.06 3.72944e+13 3.94992e+07 14113.2 TIMING: 44500 CPU: 1518.17, 0.0332724/step Wall: 1518.17, 0.0332724/step, 1.90854 hours remaining, 70071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44500 7202.0807 13001.9566 5853.4867 84.8790 -31412.0014 99999999.9999 0.0000 0.0000 8423.3785 99999999.9999 300.7547 99999999.9999 99999999.9999 300.4385 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44550 3.34269e+13 -2.73278e+08 1389.92 -4.69634e+13 7.70921e+07 -1564.64 3.72944e+13 3.94984e+07 14375.8 GPRESSURE: 44550 3.34269e+13 -2.73278e+08 1431.57 -4.69634e+13 7.70922e+07 -1490.17 3.72944e+13 3.94984e+07 14365.3 PRESSAVG: 44550 3.34269e+13 -2.73278e+08 1951.52 -4.69634e+13 7.70915e+07 -1486.76 3.72944e+13 3.94993e+07 14321.7 GPRESSAVG: 44550 3.34269e+13 -2.73278e+08 1954.73 -4.69634e+13 7.70915e+07 -1490.06 3.72944e+13 3.94993e+07 14316.2 ENERGY: 44550 7178.9955 13027.7454 5858.6011 98.6009 -31409.1286 99999999.9999 0.0000 0.0000 8458.2176 99999999.9999 301.9986 99999999.9999 99999999.9999 300.5676 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44600 3.34269e+13 -2.73279e+08 1905.87 -4.69634e+13 7.70919e+07 -1466.71 3.72944e+13 3.94983e+07 14038.1 GPRESSURE: 44600 3.34269e+13 -2.73279e+08 1902.75 -4.69634e+13 7.70919e+07 -1463.26 3.72944e+13 3.94983e+07 14006.7 PRESSAVG: 44600 3.34269e+13 -2.73279e+08 1693.7 -4.69634e+13 7.70913e+07 -1191.72 3.72944e+13 3.94998e+07 14186.6 GPRESSAVG: 44600 3.34269e+13 -2.73279e+08 1693.72 -4.69634e+13 7.70913e+07 -1191.5 3.72944e+13 3.94998e+07 14183.2 ENERGY: 44600 7159.4520 13111.3567 5882.0837 85.9001 -31445.4828 99999999.9999 0.0000 0.0000 8473.2940 99999999.9999 302.5369 99999999.9999 99999999.9999 301.4452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44650 3.34269e+13 -2.73279e+08 1862.29 -4.69634e+13 7.7091e+07 -1279.99 3.72944e+13 3.94982e+07 14902.8 GPRESSURE: 44650 3.34269e+13 -2.73279e+08 1878.01 -4.69634e+13 7.7091e+07 -1204.24 3.72944e+13 3.94983e+07 14906.8 PRESSAVG: 44650 3.34269e+13 -2.73279e+08 2030.6 -4.69634e+13 7.70915e+07 -1343.42 3.72944e+13 3.94989e+07 14489.4 GPRESSAVG: 44650 3.34269e+13 -2.73279e+08 2030.03 -4.69634e+13 7.70915e+07 -1343.39 3.72944e+13 3.94989e+07 14486.5 ENERGY: 44650 7203.0167 13244.2096 5875.4842 86.1912 -31430.4395 99999999.9999 0.0000 0.0000 8338.3955 99999999.9999 297.7204 99999999.9999 99999999.9999 301.8415 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44700 3.34269e+13 -2.7328e+08 1562.86 -4.69634e+13 7.70905e+07 -898.114 3.72944e+13 3.94994e+07 13062.8 GPRESSURE: 44700 3.34269e+13 -2.7328e+08 1552.36 -4.69634e+13 7.70905e+07 -910.576 3.72944e+13 3.94994e+07 13048 PRESSAVG: 44700 3.34269e+13 -2.73279e+08 1962.83 -4.69634e+13 7.70912e+07 -1349.2 3.72944e+13 3.94995e+07 14153.7 GPRESSAVG: 44700 3.34269e+13 -2.73279e+08 1963.42 -4.69634e+13 7.70912e+07 -1346.77 3.72944e+13 3.94995e+07 14148.8 ENERGY: 44700 7155.6046 13021.4331 5859.3135 88.7535 -31398.6843 99999999.9999 0.0000 0.0000 8469.4112 99999999.9999 302.3983 99999999.9999 99999999.9999 301.8015 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44750 3.34269e+13 -2.73279e+08 2570.03 -4.69634e+13 7.70928e+07 -637.911 3.72944e+13 3.95008e+07 13995.3 GPRESSURE: 44750 3.34269e+13 -2.73279e+08 2597.17 -4.69634e+13 7.70928e+07 -691.965 3.72944e+13 3.95007e+07 13981.4 PRESSAVG: 44750 3.34269e+13 -2.73279e+08 2176.02 -4.69634e+13 7.70914e+07 -998.959 3.72944e+13 3.94991e+07 13946.5 GPRESSAVG: 44750 3.34269e+13 -2.73279e+08 2178.41 -4.69634e+13 7.70914e+07 -999.667 3.72944e+13 3.9499e+07 13945.2 ENERGY: 44750 7195.5406 13043.5040 5855.2093 98.9600 -31389.5609 99999999.9999 0.0000 0.0000 8408.6989 99999999.9999 300.2306 99999999.9999 99999999.9999 300.0896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44800 3.34269e+13 -2.73278e+08 1610.57 -4.69634e+13 7.70924e+07 -1027.99 3.72944e+13 3.95005e+07 14508.2 GPRESSURE: 44800 3.34269e+13 -2.73279e+08 1672.89 -4.69634e+13 7.70924e+07 -1003.49 3.72944e+13 3.95005e+07 14475.2 PRESSAVG: 44800 3.34269e+13 -2.73278e+08 1691.98 -4.69634e+13 7.70918e+07 -1125.21 3.72944e+13 3.94995e+07 14190.4 GPRESSAVG: 44800 3.34269e+13 -2.73278e+08 1690.78 -4.69634e+13 7.70918e+07 -1129.44 3.72944e+13 3.94995e+07 14190.3 ENERGY: 44800 7207.2651 12924.2361 5884.9450 92.8208 -31365.6121 99999999.9999 0.0000 0.0000 8461.9553 99999999.9999 302.1321 99999999.9999 99999999.9999 300.2098 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44850 3.34269e+13 -2.73279e+08 1605.06 -4.69634e+13 7.70906e+07 -1144.84 3.72944e+13 3.94987e+07 14815.1 GPRESSURE: 44850 3.34269e+13 -2.73279e+08 1645.44 -4.69634e+13 7.70906e+07 -1124.6 3.72944e+13 3.94987e+07 14781.1 PRESSAVG: 44850 3.34269e+13 -2.73278e+08 1783.03 -4.69634e+13 7.70914e+07 -1298.95 3.72944e+13 3.94991e+07 14361.8 GPRESSAVG: 44850 3.34269e+13 -2.73278e+08 1780.73 -4.69634e+13 7.70914e+07 -1295.31 3.72944e+13 3.94991e+07 14355.2 ENERGY: 44850 7188.4776 13076.8315 5861.2708 97.6569 -31413.7464 99999999.9999 0.0000 0.0000 8325.9461 99999999.9999 297.2759 99999999.9999 99999999.9999 299.1630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44900 3.34269e+13 -2.73279e+08 1633.39 -4.69634e+13 7.70919e+07 -1459.2 3.72944e+13 3.94979e+07 14721 GPRESSURE: 44900 3.34269e+13 -2.73279e+08 1619.2 -4.69634e+13 7.70918e+07 -1414.98 3.72944e+13 3.94978e+07 14725.6 PRESSAVG: 44900 3.34269e+13 -2.73279e+08 1856.23 -4.69634e+13 7.70914e+07 -1279.67 3.72944e+13 3.94993e+07 14394.5 GPRESSAVG: 44900 3.34269e+13 -2.73279e+08 1856.19 -4.69634e+13 7.70914e+07 -1278.16 3.72944e+13 3.94993e+07 14391.3 ENERGY: 44900 7200.2606 12956.7327 5850.0562 99.8353 -31402.5119 99999999.9999 0.0000 0.0000 8412.5369 99999999.9999 300.3676 99999999.9999 99999999.9999 298.4251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 44950 3.34269e+13 -2.73278e+08 2355.6 -4.69634e+13 7.70904e+07 -982.381 3.72944e+13 3.94989e+07 13917.4 GPRESSURE: 44950 3.34269e+13 -2.73278e+08 2322.59 -4.69634e+13 7.70904e+07 -990.278 3.72944e+13 3.94988e+07 13927 PRESSAVG: 44950 3.34269e+13 -2.73279e+08 1956.61 -4.69634e+13 7.70911e+07 -1390.35 3.72944e+13 3.9499e+07 14284.5 GPRESSAVG: 44950 3.34269e+13 -2.73279e+08 1953.81 -4.69634e+13 7.70911e+07 -1393.7 3.72944e+13 3.9499e+07 14280 ENERGY: 44950 7228.7746 13015.5071 5821.0909 90.9536 -31384.3678 99999999.9999 0.0000 0.0000 8245.0315 99999999.9999 294.3869 99999999.9999 99999999.9999 297.3038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45000 3.34269e+13 -2.73279e+08 1425.69 -4.69634e+13 7.70907e+07 -1358.57 3.72944e+13 3.94985e+07 14901.2 GPRESSURE: 45000 3.34269e+13 -2.73279e+08 1417.9 -4.69634e+13 7.70908e+07 -1324.9 3.72944e+13 3.94985e+07 14830.7 PRESSAVG: 45000 3.34269e+13 -2.73279e+08 2041.58 -4.69634e+13 7.70918e+07 -1211.81 3.72944e+13 3.94993e+07 14005.4 GPRESSAVG: 45000 3.34269e+13 -2.73279e+08 2042.51 -4.69634e+13 7.70918e+07 -1213.41 3.72944e+13 3.94993e+07 13996.8 TIMING: 45000 CPU: 1534.78, 0.0332147/step Wall: 1534.78, 0.0332147/step, 1.90062 hours remaining, 70235 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 7189.6721 12955.5844 5857.8020 93.3962 -31424.7493 99999999.9999 0.0000 0.0000 8316.1280 99999999.9999 296.9254 99999999.9999 99999999.9999 297.7433 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45050 3.34269e+13 -2.73278e+08 854.489 -4.69634e+13 7.70904e+07 -1881.19 3.72944e+13 3.94993e+07 13553.1 GPRESSURE: 45050 3.34269e+13 -2.73278e+08 970.295 -4.69634e+13 7.70903e+07 -1882 3.72944e+13 3.94993e+07 13569.4 PRESSAVG: 45050 3.34269e+13 -2.73279e+08 1923.07 -4.69634e+13 7.70915e+07 -1187.75 3.72944e+13 3.9499e+07 14002.4 GPRESSAVG: 45050 3.34269e+13 -2.73279e+08 1925.15 -4.69634e+13 7.70915e+07 -1183.3 3.72944e+13 3.9499e+07 13998.5 ENERGY: 45050 7139.2594 12978.1566 5845.7591 92.3308 -31390.5516 99999999.9999 0.0000 0.0000 8350.9063 99999999.9999 298.1671 99999999.9999 99999999.9999 298.7214 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45100 3.34269e+13 -2.73278e+08 1985.91 -4.69634e+13 7.70912e+07 -1274.67 3.72944e+13 3.94991e+07 14848 GPRESSURE: 45100 3.34269e+13 -2.73278e+08 1987.21 -4.69634e+13 7.70912e+07 -1289.22 3.72944e+13 3.9499e+07 14865.1 PRESSAVG: 45100 3.34269e+13 -2.73278e+08 1499.45 -4.69634e+13 7.70913e+07 -1381.67 3.72944e+13 3.94996e+07 14379.6 GPRESSAVG: 45100 3.34269e+13 -2.73278e+08 1498.08 -4.69634e+13 7.70913e+07 -1382.46 3.72944e+13 3.94996e+07 14379.7 ENERGY: 45100 7158.5742 12916.4940 5889.2437 97.6971 -31429.5909 99999999.9999 0.0000 0.0000 8409.9886 99999999.9999 300.2766 99999999.9999 99999999.9999 297.4536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45150 3.34269e+13 -2.73278e+08 1915.92 -4.69634e+13 7.70908e+07 -2024.79 3.72944e+13 3.94999e+07 14688.1 GPRESSURE: 45150 3.34269e+13 -2.73278e+08 1901.89 -4.69634e+13 7.70907e+07 -2032.95 3.72944e+13 3.94999e+07 14701.9 PRESSAVG: 45150 3.34269e+13 -2.73278e+08 1819.64 -4.69634e+13 7.70913e+07 -1275.02 3.72944e+13 3.94998e+07 14538.5 GPRESSAVG: 45150 3.34269e+13 -2.73278e+08 1817.21 -4.69634e+13 7.70913e+07 -1275.82 3.72944e+13 3.94998e+07 14534.7 ENERGY: 45150 7226.2702 13012.5058 5843.7689 81.2766 -31412.2268 99999999.9999 0.0000 0.0000 8311.7153 99999999.9999 296.7678 99999999.9999 99999999.9999 298.0256 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45200 3.34269e+13 -2.73279e+08 1653.37 -4.69634e+13 7.70908e+07 -1386.62 3.72944e+13 3.94998e+07 14187.1 GPRESSURE: 45200 3.34269e+13 -2.73279e+08 1734.92 -4.69634e+13 7.70909e+07 -1377.38 3.72944e+13 3.94999e+07 14202.9 PRESSAVG: 45200 3.34269e+13 -2.73279e+08 1896.64 -4.69634e+13 7.70912e+07 -1379.96 3.72944e+13 3.94993e+07 14340.6 GPRESSAVG: 45200 3.34269e+13 -2.73279e+08 1897.13 -4.69634e+13 7.70911e+07 -1382.3 3.72944e+13 3.94993e+07 14338.1 ENERGY: 45200 7224.3088 12988.5877 5864.7520 83.0928 -31404.5376 99999999.9999 0.0000 0.0000 8456.9647 99999999.9999 301.9539 99999999.9999 99999999.9999 299.4299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45250 3.34269e+13 -2.7328e+08 2740.28 -4.69634e+13 7.70917e+07 -1564.22 3.72944e+13 3.94991e+07 14395.4 GPRESSURE: 45250 3.34269e+13 -2.7328e+08 2649.72 -4.69634e+13 7.70917e+07 -1557.27 3.72944e+13 3.94992e+07 14412 PRESSAVG: 45250 3.34269e+13 -2.73279e+08 2026.35 -4.69634e+13 7.70917e+07 -1283.04 3.72944e+13 3.94991e+07 14265.4 GPRESSAVG: 45250 3.34269e+13 -2.73279e+08 2027.57 -4.69634e+13 7.70917e+07 -1281.35 3.72944e+13 3.94991e+07 14260.8 ENERGY: 45250 7165.3418 13011.6939 5884.5837 87.7722 -31386.8220 99999999.9999 0.0000 0.0000 8434.9704 99999999.9999 301.1686 99999999.9999 99999999.9999 299.8034 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45300 3.34269e+13 -2.73278e+08 1842.27 -4.69634e+13 7.7092e+07 -1182 3.72944e+13 3.94999e+07 14069.4 GPRESSURE: 45300 3.34269e+13 -2.73278e+08 1830.29 -4.69634e+13 7.7092e+07 -1204.32 3.72944e+13 3.94999e+07 14084.7 PRESSAVG: 45300 3.34269e+13 -2.73279e+08 1838.49 -4.69634e+13 7.7091e+07 -1143.85 3.72944e+13 3.94991e+07 14268.4 GPRESSAVG: 45300 3.34269e+13 -2.73279e+08 1840.29 -4.69634e+13 7.7091e+07 -1141.22 3.72944e+13 3.94991e+07 14270.4 ENERGY: 45300 7203.1510 13085.8681 5880.7786 94.2241 -31408.5970 99999999.9999 0.0000 0.0000 8451.5430 99999999.9999 301.7603 99999999.9999 99999999.9999 301.1752 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45350 3.34269e+13 -2.73279e+08 1889.95 -4.69634e+13 7.70921e+07 -943.68 3.72944e+13 3.9498e+07 14697.4 GPRESSURE: 45350 3.34269e+13 -2.73279e+08 1898.45 -4.69634e+13 7.70921e+07 -921.792 3.72944e+13 3.94981e+07 14681.5 PRESSAVG: 45350 3.34269e+13 -2.73278e+08 2020.71 -4.69634e+13 7.70918e+07 -1125.88 3.72944e+13 3.94994e+07 14338.4 GPRESSAVG: 45350 3.34269e+13 -2.73278e+08 2022.12 -4.69634e+13 7.70918e+07 -1130.67 3.72944e+13 3.94994e+07 14332.7 ENERGY: 45350 7194.5701 13076.6542 5867.7508 89.1007 -31420.7221 99999999.9999 0.0000 0.0000 8514.4399 99999999.9999 304.0060 99999999.9999 99999999.9999 302.8933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45400 3.34269e+13 -2.73278e+08 2060.76 -4.69634e+13 7.70912e+07 -1585.86 3.72944e+13 3.94987e+07 13548.5 GPRESSURE: 45400 3.34269e+13 -2.73278e+08 2030.94 -4.69634e+13 7.70912e+07 -1593.9 3.72944e+13 3.94989e+07 13587.7 PRESSAVG: 45400 3.34269e+13 -2.73278e+08 1977.42 -4.69634e+13 7.70915e+07 -1082.3 3.72944e+13 3.94991e+07 14510.4 GPRESSAVG: 45400 3.34269e+13 -2.73278e+08 1976.55 -4.69634e+13 7.70915e+07 -1080.33 3.72944e+13 3.94991e+07 14506.5 ENERGY: 45400 7223.5834 13127.1241 5898.7654 89.8803 -31432.7702 99999999.9999 0.0000 0.0000 8419.4674 99999999.9999 300.6151 99999999.9999 99999999.9999 303.5557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45450 3.34269e+13 -2.73278e+08 2175.27 -4.69634e+13 7.70903e+07 -794.931 3.72944e+13 3.94993e+07 15157.6 GPRESSURE: 45450 3.34269e+13 -2.73278e+08 2140.58 -4.69634e+13 7.70902e+07 -847.956 3.72944e+13 3.94993e+07 15268.6 PRESSAVG: 45450 3.34269e+13 -2.73279e+08 1739.62 -4.69634e+13 7.70913e+07 -1025.95 3.72944e+13 3.94992e+07 14018 GPRESSAVG: 45450 3.34269e+13 -2.73279e+08 1739.79 -4.69634e+13 7.70913e+07 -1024.15 3.72944e+13 3.94992e+07 14016.6 ENERGY: 45450 7234.7110 13144.2586 5863.9603 78.7794 -31393.9898 99999999.9999 0.0000 0.0000 8480.9681 99999999.9999 302.8109 99999999.9999 99999999.9999 303.6020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45500 3.34269e+13 -2.73279e+08 1726.76 -4.69634e+13 7.70915e+07 -609.752 3.72944e+13 3.95006e+07 15076.3 GPRESSURE: 45500 3.34269e+13 -2.73279e+08 1716.45 -4.69634e+13 7.70915e+07 -627.487 3.72944e+13 3.95005e+07 15079.1 PRESSAVG: 45500 3.34269e+13 -2.73279e+08 2147.52 -4.69634e+13 7.70911e+07 -1208.97 3.72944e+13 3.94991e+07 14183 GPRESSAVG: 45500 3.34269e+13 -2.73279e+08 2149.61 -4.69634e+13 7.70911e+07 -1210.7 3.72944e+13 3.94991e+07 14180.6 TIMING: 45500 CPU: 1551.4, 0.0332384/step Wall: 1551.4, 0.0332384/step, 1.89736 hours remaining, 70036 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45500 7183.3394 13134.2453 5875.3615 88.3941 -31412.5655 99999999.9999 0.0000 0.0000 8516.3071 99999999.9999 304.0727 99999999.9999 99999999.9999 303.4477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45550 3.34269e+13 -2.73278e+08 2051.8 -4.69634e+13 7.7092e+07 -1393.91 3.72944e+13 3.94997e+07 14132.4 GPRESSURE: 45550 3.34269e+13 -2.73278e+08 2004.73 -4.69634e+13 7.70921e+07 -1294.74 3.72944e+13 3.94998e+07 14100.7 PRESSAVG: 45550 3.34269e+13 -2.73279e+08 1672.05 -4.69634e+13 7.70913e+07 -1500.52 3.72944e+13 3.94993e+07 14140.3 GPRESSAVG: 45550 3.34269e+13 -2.73279e+08 1669.4 -4.69634e+13 7.70913e+07 -1497.43 3.72944e+13 3.94993e+07 14139.7 ENERGY: 45550 7183.3357 13051.8721 5862.1108 98.0003 -31370.8960 99999999.9999 0.0000 0.0000 8545.8056 99999999.9999 305.1259 99999999.9999 99999999.9999 304.4573 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45600 3.34269e+13 -2.73279e+08 1798.8 -4.69634e+13 7.70932e+07 -1367.52 3.72944e+13 3.94986e+07 13458.5 GPRESSURE: 45600 3.34269e+13 -2.73279e+08 1785.63 -4.69634e+13 7.70931e+07 -1350.14 3.72944e+13 3.94985e+07 13510.9 PRESSAVG: 45600 3.34269e+13 -2.73279e+08 2044.11 -4.69634e+13 7.70916e+07 -1316.04 3.72944e+13 3.94999e+07 14600.6 GPRESSAVG: 45600 3.34269e+13 -2.73279e+08 2043.83 -4.69634e+13 7.70916e+07 -1318.87 3.72944e+13 3.94999e+07 14595.7 ENERGY: 45600 7188.0962 13098.0655 5855.2911 97.3877 -31371.3168 99999999.9999 0.0000 0.0000 8527.2042 99999999.9999 304.4618 99999999.9999 99999999.9999 303.9325 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45650 3.34269e+13 -2.73279e+08 2231.31 -4.69634e+13 7.70919e+07 -1648.92 3.72944e+13 3.94998e+07 14968.9 GPRESSURE: 45650 3.34269e+13 -2.73279e+08 2282.22 -4.69634e+13 7.70918e+07 -1684.44 3.72944e+13 3.94998e+07 14992.9 PRESSAVG: 45650 3.34269e+13 -2.73278e+08 1966.17 -4.69634e+13 7.70915e+07 -1397.07 3.72944e+13 3.94993e+07 14541.7 GPRESSAVG: 45650 3.34269e+13 -2.73278e+08 1965.4 -4.69634e+13 7.70915e+07 -1398.4 3.72944e+13 3.94993e+07 14539.7 ENERGY: 45650 7234.3129 13142.5181 5854.7684 90.7172 -31404.8248 99999999.9999 0.0000 0.0000 8462.9078 99999999.9999 302.1661 99999999.9999 99999999.9999 303.8676 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45700 3.34269e+13 -2.73279e+08 1065.66 -4.69634e+13 7.70918e+07 -824.893 3.72944e+13 3.94997e+07 13978.6 GPRESSURE: 45700 3.34269e+13 -2.73279e+08 954.522 -4.69634e+13 7.70919e+07 -802.329 3.72944e+13 3.94996e+07 13955.1 PRESSAVG: 45700 3.34269e+13 -2.73278e+08 1959.01 -4.69634e+13 7.7091e+07 -1348.95 3.72944e+13 3.9499e+07 14071.7 GPRESSAVG: 45700 3.34269e+13 -2.73278e+08 1959.75 -4.69634e+13 7.7091e+07 -1346.82 3.72944e+13 3.9499e+07 14066.8 ENERGY: 45700 7210.6251 13110.6518 5884.0415 104.7859 -31411.7716 99999999.9999 0.0000 0.0000 8500.1847 99999999.9999 303.4971 99999999.9999 99999999.9999 302.3801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45750 3.34269e+13 -2.73278e+08 1846.7 -4.69634e+13 7.7091e+07 -1185.49 3.72944e+13 3.94987e+07 14150.1 GPRESSURE: 45750 3.34269e+13 -2.73278e+08 1865.72 -4.69634e+13 7.70911e+07 -1239.37 3.72944e+13 3.94987e+07 14093.1 PRESSAVG: 45750 3.34269e+13 -2.73279e+08 1805.15 -4.69634e+13 7.70915e+07 -1245.6 3.72944e+13 3.94991e+07 14280.3 GPRESSAVG: 45750 3.34269e+13 -2.73279e+08 1805.54 -4.69634e+13 7.70915e+07 -1243.84 3.72944e+13 3.94991e+07 14273.9 ENERGY: 45750 7221.5212 13106.6839 5856.7944 101.5998 -31430.9974 99999999.9999 0.0000 0.0000 8509.6199 99999999.9999 303.8339 99999999.9999 99999999.9999 304.1806 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45800 3.34269e+13 -2.73278e+08 1890.65 -4.69634e+13 7.70911e+07 -1284.31 3.72944e+13 3.94991e+07 14898.4 GPRESSURE: 45800 3.34269e+13 -2.73278e+08 1870.91 -4.69634e+13 7.70911e+07 -1296.78 3.72944e+13 3.94991e+07 14929.8 PRESSAVG: 45800 3.34269e+13 -2.73278e+08 1793.19 -4.69634e+13 7.70913e+07 -1229.12 3.72944e+13 3.94995e+07 14439.5 GPRESSAVG: 45800 3.34269e+13 -2.73278e+08 1793.49 -4.69634e+13 7.70913e+07 -1231.23 3.72944e+13 3.94995e+07 14436.4 ENERGY: 45800 7192.3633 13139.4472 5843.1392 96.3561 -31403.6112 99999999.9999 0.0000 0.0000 8462.1155 99999999.9999 302.1378 99999999.9999 99999999.9999 302.3133 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45850 3.34269e+13 -2.73278e+08 1411.65 -4.69634e+13 7.70913e+07 -928.244 3.72944e+13 3.9498e+07 14319.2 GPRESSURE: 45850 3.34269e+13 -2.73278e+08 1408.88 -4.69634e+13 7.70913e+07 -893.606 3.72944e+13 3.9498e+07 14298 PRESSAVG: 45850 3.34269e+13 -2.73279e+08 1741.47 -4.69634e+13 7.70918e+07 -1323.98 3.72944e+13 3.9499e+07 14373.1 GPRESSAVG: 45850 3.34269e+13 -2.73279e+08 1738.29 -4.69634e+13 7.70918e+07 -1321.53 3.72944e+13 3.9499e+07 14373.1 ENERGY: 45850 7183.3394 12999.0212 5836.8191 100.5097 -31397.1054 99999999.9999 0.0000 0.0000 8601.0963 99999999.9999 307.1001 99999999.9999 99999999.9999 304.5400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45900 3.34269e+13 -2.73278e+08 1836.22 -4.69634e+13 7.70919e+07 -1764.68 3.72944e+13 3.94996e+07 13813.5 GPRESSURE: 45900 3.34269e+13 -2.73278e+08 1833.94 -4.69634e+13 7.7092e+07 -1735.87 3.72944e+13 3.94997e+07 13786.9 PRESSAVG: 45900 3.34269e+13 -2.73279e+08 1799.58 -4.69634e+13 7.70918e+07 -1196.57 3.72944e+13 3.94997e+07 14243.7 GPRESSAVG: 45900 3.34269e+13 -2.73279e+08 1804.35 -4.69634e+13 7.70918e+07 -1195.38 3.72944e+13 3.94998e+07 14234.4 ENERGY: 45900 7240.0134 13113.3512 5796.1127 91.7852 -31400.5521 99999999.9999 0.0000 0.0000 8527.7334 99999999.9999 304.4807 99999999.9999 99999999.9999 304.0457 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 45950 3.34269e+13 -2.73277e+08 1645.85 -4.69634e+13 7.7092e+07 -851.619 3.72944e+13 3.94991e+07 13289.5 GPRESSURE: 45950 3.34269e+13 -2.73277e+08 1613.94 -4.69634e+13 7.70919e+07 -838.828 3.72944e+13 3.94991e+07 13335.4 PRESSAVG: 45950 3.34269e+13 -2.73279e+08 1624.65 -4.69634e+13 7.70915e+07 -1094.39 3.72944e+13 3.9499e+07 13914.2 GPRESSAVG: 45950 3.34269e+13 -2.73279e+08 1626.8 -4.69634e+13 7.70915e+07 -1095.42 3.72944e+13 3.9499e+07 13913.3 ENERGY: 45950 7242.6616 13152.9516 5797.8615 88.2302 -31389.7046 99999999.9999 0.0000 0.0000 8454.8206 99999999.9999 301.8773 99999999.9999 99999999.9999 303.3176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 3.34269e+13 -2.73278e+08 2189.16 -4.69634e+13 7.70924e+07 -1659.36 3.72944e+13 3.94986e+07 14620.6 GPRESSURE: 46000 3.34269e+13 -2.73278e+08 2179.52 -4.69634e+13 7.70923e+07 -1694.22 3.72944e+13 3.94985e+07 14638.3 PRESSAVG: 46000 3.34269e+13 -2.73278e+08 2346.47 -4.69634e+13 7.70912e+07 -1569.59 3.72944e+13 3.94994e+07 14300.9 GPRESSAVG: 46000 3.34269e+13 -2.73278e+08 2346.65 -4.69634e+13 7.70912e+07 -1565.21 3.72944e+13 3.94994e+07 14298.6 TIMING: 46000 CPU: 1568.03, 0.0332573/step Wall: 1568.03, 0.0332573/step, 1.89382 hours remaining, 70184 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46000 7235.8215 13136.5437 5774.9259 95.1455 -31416.0406 99999999.9999 0.0000 0.0000 8512.8980 99999999.9999 303.9510 99999999.9999 99999999.9999 303.3966 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 PRESSURE: 46050 3.34269e+13 -2.73279e+08 3344.22 -4.69634e+13 7.70907e+07 -1516.42 3.72944e+13 3.94993e+07 14703.3 GPRESSURE: 46050 3.34269e+13 -2.73279e+08 3394.03 -4.69634e+13 7.70907e+07 -1552.05 3.72944e+13 3.94994e+07 14741.6 PRESSAVG: 46050 3.34269e+13 -2.73278e+08 2251.17 -4.69634e+13 7.70912e+07 -1214.13 3.72944e+13 3.94994e+07 14381.1 GPRESSAVG: 46050 3.34269e+13 -2.73278e+08 2248.67 -4.69634e+13 7.70912e+07 -1221.96 3.72944e+13 3.94994e+07 14373.6 ENERGY: 46050 7197.3653 13074.9770 5837.0497 94.3559 -31428.1000 99999999.9999 0.0000 0.0000 8542.6579 99999999.9999 305.0136 99999999.9999 99999999.9999 303.5286 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46100 3.34269e+13 -2.73279e+08 1058.53 -4.69634e+13 7.70916e+07 -517.158 3.72944e+13 3.9499e+07 14327.8 GPRESSURE: 46100 3.34269e+13 -2.73279e+08 1017.59 -4.69634e+13 7.70916e+07 -521.548 3.72944e+13 3.9499e+07 14341.4 PRESSAVG: 46100 3.34269e+13 -2.73279e+08 1893.02 -4.69634e+13 7.70915e+07 -1151.8 3.72944e+13 3.9499e+07 14059.3 GPRESSAVG: 46100 3.34269e+13 -2.73279e+08 1893.62 -4.69634e+13 7.70915e+07 -1148.93 3.72944e+13 3.9499e+07 14059.9 ENERGY: 46100 7204.6125 13066.6062 5848.1272 85.9944 -31432.6274 99999999.9999 0.0000 0.0000 8497.3795 99999999.9999 303.3969 99999999.9999 99999999.9999 303.4809 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46150 3.34269e+13 -2.73279e+08 1079.13 -4.69634e+13 7.70922e+07 -448.841 3.72944e+13 3.94978e+07 14210 GPRESSURE: 46150 3.34269e+13 -2.73279e+08 1033.66 -4.69634e+13 7.70922e+07 -472.141 3.72944e+13 3.94977e+07 14199.6 PRESSAVG: 46150 3.34269e+13 -2.73279e+08 1614.7 -4.69634e+13 7.70916e+07 -1148.04 3.72944e+13 3.94994e+07 14275.1 GPRESSAVG: 46150 3.34269e+13 -2.73279e+08 1619.12 -4.69634e+13 7.70916e+07 -1148.52 3.72944e+13 3.94994e+07 14267.4 ENERGY: 46150 7253.0771 13077.4046 5847.2898 88.3386 -31399.4547 99999999.9999 0.0000 0.0000 8430.5498 99999999.9999 301.0108 99999999.9999 99999999.9999 302.9038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46200 3.34269e+13 -2.73278e+08 2445.19 -4.69634e+13 7.70914e+07 -2056.34 3.72944e+13 3.94998e+07 13708.2 GPRESSURE: 46200 3.34269e+13 -2.73278e+08 2498.16 -4.69634e+13 7.70914e+07 -2113.64 3.72944e+13 3.94998e+07 13687.7 PRESSAVG: 46200 3.34269e+13 -2.73279e+08 1791.84 -4.69634e+13 7.70913e+07 -1123.09 3.72944e+13 3.94994e+07 14440.3 GPRESSAVG: 46200 3.34269e+13 -2.73279e+08 1792.52 -4.69634e+13 7.70913e+07 -1123.53 3.72944e+13 3.94994e+07 14436.4 ENERGY: 46200 7234.2816 12978.1428 5824.8132 98.0471 -31394.2010 99999999.9999 0.0000 0.0000 8472.9271 99999999.9999 302.5238 99999999.9999 99999999.9999 301.2484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46250 3.34269e+13 -2.73278e+08 3015.12 -4.69634e+13 7.70922e+07 -1645.69 3.72944e+13 3.94996e+07 14109.3 GPRESSURE: 46250 3.34269e+13 -2.73278e+08 3010.57 -4.69634e+13 7.70922e+07 -1621.52 3.72944e+13 3.94996e+07 14155.9 PRESSAVG: 46250 3.34269e+13 -2.73279e+08 2109.54 -4.69634e+13 7.70917e+07 -1320.25 3.72944e+13 3.94992e+07 14389.2 GPRESSAVG: 46250 3.34269e+13 -2.73279e+08 2105.24 -4.69634e+13 7.70917e+07 -1325.89 3.72944e+13 3.94992e+07 14388.1 ENERGY: 46250 7241.2843 13051.7892 5882.2477 92.0370 -31410.8726 99999999.9999 0.0000 0.0000 8404.0897 99999999.9999 300.0660 99999999.9999 99999999.9999 300.9917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46300 3.34269e+13 -2.73279e+08 2119.67 -4.69634e+13 7.70918e+07 -1846.56 3.72944e+13 3.94979e+07 13599 GPRESSURE: 46300 3.34269e+13 -2.73279e+08 2169.89 -4.69634e+13 7.70918e+07 -1842.5 3.72944e+13 3.94979e+07 13592.5 PRESSAVG: 46300 3.34269e+13 -2.73278e+08 2275.54 -4.69634e+13 7.70912e+07 -1521.06 3.72944e+13 3.9499e+07 14000.7 GPRESSAVG: 46300 3.34269e+13 -2.73278e+08 2279.36 -4.69634e+13 7.70912e+07 -1512.92 3.72944e+13 3.9499e+07 13994.9 ENERGY: 46300 7220.8995 12918.5391 5831.4428 95.2642 -31394.4116 99999999.9999 0.0000 0.0000 8470.1012 99999999.9999 302.4229 99999999.9999 99999999.9999 300.6466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46350 3.34269e+13 -2.73278e+08 1965.8 -4.69634e+13 7.7091e+07 -1462.57 3.72944e+13 3.95008e+07 13849.2 GPRESSURE: 46350 3.34269e+13 -2.73278e+08 1959.78 -4.69634e+13 7.70911e+07 -1470.44 3.72944e+13 3.95008e+07 13887 PRESSAVG: 46350 3.34269e+13 -2.73279e+08 1683.43 -4.69634e+13 7.70913e+07 -1261.4 3.72944e+13 3.94994e+07 14394.9 GPRESSAVG: 46350 3.34269e+13 -2.73279e+08 1685.94 -4.69634e+13 7.70913e+07 -1267 3.72944e+13 3.94994e+07 14390.7 ENERGY: 46350 7228.0238 13062.7959 5808.5797 91.6209 -31386.2923 99999999.9999 0.0000 0.0000 8317.1292 99999999.9999 296.9611 99999999.9999 99999999.9999 300.6189 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46400 3.34269e+13 -2.73277e+08 1258.8 -4.69634e+13 7.70917e+07 -1721.1 3.72944e+13 3.94991e+07 14170.4 GPRESSURE: 46400 3.34269e+13 -2.73277e+08 1291.98 -4.69634e+13 7.70916e+07 -1669.53 3.72944e+13 3.9499e+07 14144 PRESSAVG: 46400 3.34269e+13 -2.73279e+08 1859.7 -4.69634e+13 7.70917e+07 -1192.74 3.72944e+13 3.94989e+07 14353.7 GPRESSAVG: 46400 3.34269e+13 -2.73279e+08 1854.19 -4.69634e+13 7.70917e+07 -1187.98 3.72944e+13 3.94989e+07 14348.8 ENERGY: 46400 7119.1642 13023.1491 5832.7793 86.0851 -31407.6014 99999999.9999 0.0000 0.0000 8374.7027 99999999.9999 299.0168 99999999.9999 99999999.9999 297.9039 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46450 3.34269e+13 -2.73279e+08 1274.94 -4.69634e+13 7.70921e+07 -1208.59 3.72944e+13 3.95002e+07 13750.6 GPRESSURE: 46450 3.34269e+13 -2.73279e+08 1284.89 -4.69634e+13 7.7092e+07 -1211.31 3.72944e+13 3.95002e+07 13781.4 PRESSAVG: 46450 3.34269e+13 -2.73278e+08 2002.62 -4.69634e+13 7.70914e+07 -1318.16 3.72944e+13 3.94993e+07 14164.4 GPRESSAVG: 46450 3.34269e+13 -2.73278e+08 2006.29 -4.69634e+13 7.70914e+07 -1316.68 3.72944e+13 3.94993e+07 14160.6 ENERGY: 46450 7228.4817 12954.0956 5833.2163 80.0648 -31407.4118 99999999.9999 0.0000 0.0000 8404.6089 99999999.9999 300.0845 99999999.9999 99999999.9999 297.8686 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46500 3.34269e+13 -2.73279e+08 1852.71 -4.69634e+13 7.70927e+07 -1864.28 3.72944e+13 3.94991e+07 14786.6 GPRESSURE: 46500 3.34269e+13 -2.73279e+08 1882.84 -4.69634e+13 7.70927e+07 -1854.86 3.72944e+13 3.94992e+07 14796.4 PRESSAVG: 46500 3.34269e+13 -2.73279e+08 1884.09 -4.69634e+13 7.70912e+07 -1183.57 3.72944e+13 3.94991e+07 14195.3 GPRESSAVG: 46500 3.34269e+13 -2.73279e+08 1884.82 -4.69634e+13 7.70912e+07 -1181.83 3.72944e+13 3.94991e+07 14197.3 TIMING: 46500 CPU: 1584.61, 0.0331537/step Wall: 1584.61, 0.0331537/step, 1.88332 hours remaining, 70106 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46500 7247.6064 13003.3420 5836.6479 79.9314 -31397.5659 99999999.9999 0.0000 0.0000 8349.3556 99999999.9999 298.1117 99999999.9999 99999999.9999 299.6887 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46550 3.34269e+13 -2.73279e+08 1925.99 -4.69634e+13 7.70924e+07 -831.763 3.72944e+13 3.94993e+07 13029.7 GPRESSURE: 46550 3.34269e+13 -2.73279e+08 1910.56 -4.69634e+13 7.70923e+07 -789.884 3.72944e+13 3.94993e+07 13033.2 PRESSAVG: 46550 3.34269e+13 -2.73279e+08 1821.91 -4.69634e+13 7.7092e+07 -1096.45 3.72944e+13 3.94993e+07 14389.4 GPRESSAVG: 46550 3.34269e+13 -2.73279e+08 1819.4 -4.69634e+13 7.7092e+07 -1096.21 3.72944e+13 3.94993e+07 14380.4 ENERGY: 46550 7196.8515 12923.6433 5838.1848 90.0723 -31392.5079 99999999.9999 0.0000 0.0000 8364.6705 99999999.9999 298.6586 99999999.9999 99999999.9999 297.4824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46600 3.34269e+13 -2.73278e+08 1592.43 -4.69634e+13 7.70908e+07 -969.245 3.72944e+13 3.95002e+07 14291.7 GPRESSURE: 46600 3.34269e+13 -2.73279e+08 1612.8 -4.69634e+13 7.7091e+07 -962.261 3.72944e+13 3.95002e+07 14296.5 PRESSAVG: 46600 3.34269e+13 -2.73279e+08 1768.95 -4.69634e+13 7.70914e+07 -1089.94 3.72944e+13 3.94993e+07 14050.1 GPRESSAVG: 46600 3.34269e+13 -2.73279e+08 1771.65 -4.69634e+13 7.70914e+07 -1092.69 3.72944e+13 3.94993e+07 14052.6 ENERGY: 46600 7247.5274 12978.2598 5800.1620 94.4865 -31402.5018 99999999.9999 0.0000 0.0000 8336.5074 99999999.9999 297.6530 99999999.9999 99999999.9999 297.5421 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46650 3.34269e+13 -2.73278e+08 1929.16 -4.69634e+13 7.70914e+07 -1818.55 3.72944e+13 3.94999e+07 14891.9 GPRESSURE: 46650 3.34269e+13 -2.73278e+08 1897.68 -4.69634e+13 7.70914e+07 -1853.74 3.72944e+13 3.95e+07 14931.3 PRESSAVG: 46650 3.34269e+13 -2.73278e+08 2009.34 -4.69634e+13 7.70915e+07 -1674.32 3.72944e+13 3.94998e+07 14535.6 GPRESSAVG: 46650 3.34269e+13 -2.73278e+08 2007.05 -4.69634e+13 7.70915e+07 -1669.2 3.72944e+13 3.94998e+07 14529 ENERGY: 46650 7201.7869 13015.6660 5774.9314 90.4097 -31391.5274 99999999.9999 0.0000 0.0000 8432.6268 99999999.9999 301.0849 99999999.9999 99999999.9999 298.5459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46700 3.34269e+13 -2.73279e+08 1553.76 -4.69634e+13 7.70911e+07 -1241.45 3.72944e+13 3.94976e+07 15060.2 GPRESSURE: 46700 3.34269e+13 -2.73279e+08 1504.51 -4.69634e+13 7.7091e+07 -1215.68 3.72944e+13 3.94975e+07 15085.2 PRESSAVG: 46700 3.34269e+13 -2.73279e+08 1880.29 -4.69634e+13 7.70917e+07 -1367.53 3.72944e+13 3.94991e+07 14534.8 GPRESSAVG: 46700 3.34269e+13 -2.73279e+08 1878.61 -4.69634e+13 7.70917e+07 -1373.96 3.72944e+13 3.94991e+07 14533.4 ENERGY: 46700 7211.5174 12980.4580 5812.2355 91.1488 -31379.7463 99999999.9999 0.0000 0.0000 8413.6925 99999999.9999 300.4089 99999999.9999 99999999.9999 299.7749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46750 3.34269e+13 -2.73278e+08 1602.83 -4.69634e+13 7.70917e+07 -1295.36 3.72944e+13 3.95005e+07 15271.2 GPRESSURE: 46750 3.34269e+13 -2.73278e+08 1617.18 -4.69634e+13 7.70918e+07 -1312.13 3.72944e+13 3.95005e+07 15275.9 PRESSAVG: 46750 3.34269e+13 -2.73279e+08 2140.37 -4.69634e+13 7.70915e+07 -1186.8 3.72944e+13 3.94995e+07 14139.8 GPRESSAVG: 46750 3.34269e+13 -2.73279e+08 2139.91 -4.69634e+13 7.70915e+07 -1183.52 3.72944e+13 3.94995e+07 14135.7 ENERGY: 46750 7183.6157 13053.0637 5863.4711 96.2187 -31393.3109 99999999.9999 0.0000 0.0000 8308.7431 99999999.9999 296.6617 99999999.9999 99999999.9999 300.0178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46800 3.34269e+13 -2.73278e+08 1923.03 -4.69634e+13 7.70907e+07 -1536.68 3.72944e+13 3.95004e+07 13053 GPRESSURE: 46800 3.34269e+13 -2.73278e+08 1872.77 -4.69634e+13 7.70907e+07 -1538.22 3.72944e+13 3.95003e+07 13061.9 PRESSAVG: 46800 3.34269e+13 -2.73279e+08 1641.92 -4.69634e+13 7.70914e+07 -1341.71 3.72944e+13 3.94994e+07 14049.7 GPRESSAVG: 46800 3.34269e+13 -2.73279e+08 1641.59 -4.69634e+13 7.70914e+07 -1342.68 3.72944e+13 3.94994e+07 14044.9 ENERGY: 46800 7156.5590 13070.4752 5825.4477 93.1527 -31352.4232 99999999.9999 0.0000 0.0000 8383.4709 99999999.9999 299.3298 99999999.9999 99999999.9999 299.7252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46850 3.34269e+13 -2.73279e+08 2102.32 -4.69634e+13 7.7092e+07 -923.142 3.72944e+13 3.95009e+07 14756.1 GPRESSURE: 46850 3.34269e+13 -2.73279e+08 2068.05 -4.69634e+13 7.70919e+07 -915.321 3.72944e+13 3.95009e+07 14767.9 PRESSAVG: 46850 3.34269e+13 -2.73278e+08 1899.52 -4.69634e+13 7.70912e+07 -1269.19 3.72944e+13 3.94992e+07 14326.7 GPRESSAVG: 46850 3.34269e+13 -2.73278e+08 1898.06 -4.69634e+13 7.70912e+07 -1271.26 3.72944e+13 3.94992e+07 14323.8 ENERGY: 46850 7190.9324 13063.3625 5849.2305 96.9031 -31407.8422 99999999.9999 0.0000 0.0000 8393.4538 99999999.9999 299.6863 99999999.9999 99999999.9999 300.8975 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46900 3.34269e+13 -2.73279e+08 2266.6 -4.69634e+13 7.70913e+07 -1228.54 3.72944e+13 3.94999e+07 14734 GPRESSURE: 46900 3.34269e+13 -2.73279e+08 2336.6 -4.69634e+13 7.70913e+07 -1179.07 3.72944e+13 3.94999e+07 14625.6 PRESSAVG: 46900 3.34269e+13 -2.73279e+08 2158.05 -4.69634e+13 7.70912e+07 -1345.66 3.72944e+13 3.9499e+07 14381.7 GPRESSAVG: 46900 3.34269e+13 -2.73279e+08 2159.79 -4.69634e+13 7.70912e+07 -1342.93 3.72944e+13 3.9499e+07 14376 ENERGY: 46900 7232.8236 13040.0641 5834.2647 89.1798 -31387.2032 99999999.9999 0.0000 0.0000 8419.1795 99999999.9999 300.6048 99999999.9999 99999999.9999 300.0815 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 46950 3.34269e+13 -2.73279e+08 1653.44 -4.69634e+13 7.70915e+07 -1103.9 3.72944e+13 3.9498e+07 14883.1 GPRESSURE: 46950 3.34269e+13 -2.73279e+08 1620.95 -4.69634e+13 7.70915e+07 -1142.7 3.72944e+13 3.94979e+07 14922.6 PRESSAVG: 46950 3.34269e+13 -2.73279e+08 1766.68 -4.69634e+13 7.70914e+07 -1015.21 3.72944e+13 3.94995e+07 14259.6 GPRESSAVG: 46950 3.34269e+13 -2.73279e+08 1766.48 -4.69634e+13 7.70914e+07 -1015.9 3.72944e+13 3.94995e+07 14256.8 ENERGY: 46950 7241.7827 13050.8006 5889.1012 83.2458 -31405.6027 99999999.9999 0.0000 0.0000 8345.2285 99999999.9999 297.9644 99999999.9999 99999999.9999 300.0142 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47000 3.34269e+13 -2.73279e+08 1412.89 -4.69634e+13 7.70911e+07 -1353.32 3.72944e+13 3.94994e+07 13801.1 GPRESSURE: 47000 3.34269e+13 -2.73279e+08 1424.11 -4.69634e+13 7.70911e+07 -1314.51 3.72944e+13 3.94993e+07 13738 PRESSAVG: 47000 3.34269e+13 -2.73279e+08 1945.19 -4.69634e+13 7.70914e+07 -1202.27 3.72944e+13 3.94989e+07 14150.1 GPRESSAVG: 47000 3.34269e+13 -2.73279e+08 1946.81 -4.69634e+13 7.70915e+07 -1204.32 3.72944e+13 3.94989e+07 14143.7 TIMING: 47000 CPU: 1601.22, 0.0332325/step Wall: 1601.22, 0.0332325/step, 1.88317 hours remaining, 70241 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47000 7176.8503 13107.2223 5886.0835 100.8949 -31410.8168 99999999.9999 0.0000 0.0000 8363.7130 99999999.9999 298.6244 99999999.9999 99999999.9999 299.8496 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47050 3.34269e+13 -2.73279e+08 1358.58 -4.69634e+13 7.70917e+07 -1451.81 3.72944e+13 3.94989e+07 13333.9 GPRESSURE: 47050 3.34269e+13 -2.73279e+08 1354.33 -4.69634e+13 7.70917e+07 -1537.87 3.72944e+13 3.9499e+07 13358.5 PRESSAVG: 47050 3.34269e+13 -2.73279e+08 1621.19 -4.69634e+13 7.70913e+07 -1202.6 3.72944e+13 3.94993e+07 14445.2 GPRESSAVG: 47050 3.34269e+13 -2.73279e+08 1619.71 -4.69634e+13 7.70913e+07 -1205.41 3.72944e+13 3.94993e+07 14445.2 ENERGY: 47050 7185.9220 13003.0021 5844.4647 101.1923 -31385.4565 99999999.9999 0.0000 0.0000 8461.8146 99999999.9999 302.1271 99999999.9999 99999999.9999 300.7616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47100 3.34269e+13 -2.73278e+08 2035.25 -4.69634e+13 7.7092e+07 -1239.07 3.72944e+13 3.95e+07 14239.4 GPRESSURE: 47100 3.34269e+13 -2.73278e+08 2039.86 -4.69634e+13 7.70919e+07 -1207.72 3.72944e+13 3.95001e+07 14299.7 PRESSAVG: 47100 3.34269e+13 -2.73278e+08 2001.61 -4.69634e+13 7.70918e+07 -1492.29 3.72944e+13 3.94996e+07 14319.2 GPRESSAVG: 47100 3.34269e+13 -2.73278e+08 2004.14 -4.69634e+13 7.70918e+07 -1486.71 3.72944e+13 3.94996e+07 14315.1 ENERGY: 47100 7188.5391 13150.4552 5808.6689 93.8264 -31398.7863 99999999.9999 0.0000 0.0000 8295.0294 99999999.9999 296.1720 99999999.9999 99999999.9999 299.6007 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47150 3.34269e+13 -2.73278e+08 2191.97 -4.69634e+13 7.70916e+07 -828.469 3.72944e+13 3.94995e+07 14516.5 GPRESSURE: 47150 3.34269e+13 -2.73278e+08 2145.33 -4.69634e+13 7.70915e+07 -883.752 3.72944e+13 3.94995e+07 14575.7 PRESSAVG: 47150 3.34269e+13 -2.73278e+08 1981.77 -4.69634e+13 7.70917e+07 -1397.64 3.72944e+13 3.94995e+07 14382.7 GPRESSAVG: 47150 3.34269e+13 -2.73278e+08 1980.93 -4.69634e+13 7.70917e+07 -1404.14 3.72944e+13 3.94995e+07 14378.2 ENERGY: 47150 7236.5011 13131.1904 5861.9212 101.7116 -31397.2146 99999999.9999 0.0000 0.0000 8200.2520 99999999.9999 292.7880 99999999.9999 99999999.9999 298.3430 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47200 3.34269e+13 -2.73278e+08 1947.81 -4.69634e+13 7.70909e+07 -1467.79 3.72944e+13 3.95004e+07 14125.1 GPRESSURE: 47200 3.34269e+13 -2.73278e+08 1913.37 -4.69634e+13 7.70908e+07 -1433.71 3.72944e+13 3.95005e+07 14170.9 PRESSAVG: 47200 3.34269e+13 -2.73279e+08 1813.72 -4.69634e+13 7.70915e+07 -1559.76 3.72944e+13 3.94994e+07 14188 GPRESSAVG: 47200 3.34269e+13 -2.73279e+08 1810.97 -4.69634e+13 7.70915e+07 -1556.23 3.72944e+13 3.94994e+07 14184.2 ENERGY: 47200 7195.8890 12955.0772 5857.3770 90.5448 -31391.8881 99999999.9999 0.0000 0.0000 8317.6189 99999999.9999 296.9786 99999999.9999 99999999.9999 297.1334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47250 3.34269e+13 -2.73279e+08 1039.23 -4.69634e+13 7.70916e+07 -997.077 3.72944e+13 3.94979e+07 14426 GPRESSURE: 47250 3.34269e+13 -2.73279e+08 1050.91 -4.69634e+13 7.70917e+07 -914.906 3.72944e+13 3.94979e+07 14438.5 PRESSAVG: 47250 3.34269e+13 -2.73278e+08 1917.55 -4.69634e+13 7.70913e+07 -1211.46 3.72944e+13 3.94997e+07 14349.6 GPRESSAVG: 47250 3.34269e+13 -2.73278e+08 1922.57 -4.69634e+13 7.70913e+07 -1207.45 3.72944e+13 3.94997e+07 14347.4 ENERGY: 47250 7155.3805 13063.3468 5819.1660 88.8299 -31398.4390 99999999.9999 0.0000 0.0000 8321.6648 99999999.9999 297.1230 99999999.9999 99999999.9999 297.6984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47300 3.34269e+13 -2.73278e+08 2024.66 -4.69634e+13 7.70902e+07 -1472.22 3.72944e+13 3.94991e+07 14042.7 GPRESSURE: 47300 3.34269e+13 -2.73278e+08 1924.31 -4.69634e+13 7.70903e+07 -1553.69 3.72944e+13 3.94992e+07 14069.4 PRESSAVG: 47300 3.34269e+13 -2.73279e+08 1675.79 -4.69634e+13 7.70917e+07 -1128.87 3.72944e+13 3.94994e+07 13943.5 GPRESSAVG: 47300 3.34269e+13 -2.73279e+08 1671.46 -4.69634e+13 7.70917e+07 -1131.73 3.72944e+13 3.94994e+07 13938 ENERGY: 47300 7161.8738 12885.2952 5831.4625 107.4945 -31373.4399 99999999.9999 0.0000 0.0000 8383.9810 99999999.9999 299.3480 99999999.9999 99999999.9999 296.9174 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47350 3.34269e+13 -2.73279e+08 2596.03 -4.69634e+13 7.70913e+07 -1028.74 3.72944e+13 3.94988e+07 14662.9 GPRESSURE: 47350 3.34269e+13 -2.73279e+08 2558.05 -4.69634e+13 7.70912e+07 -984.401 3.72944e+13 3.94988e+07 14678.9 PRESSAVG: 47350 3.34269e+13 -2.73279e+08 2118.05 -4.69634e+13 7.70915e+07 -1106.89 3.72944e+13 3.94993e+07 14294.5 GPRESSAVG: 47350 3.34269e+13 -2.73279e+08 2118.92 -4.69634e+13 7.70915e+07 -1106.92 3.72944e+13 3.94994e+07 14292 ENERGY: 47350 7140.6065 12999.4003 5837.0457 102.4560 -31410.8204 99999999.9999 0.0000 0.0000 8372.4151 99999999.9999 298.9351 99999999.9999 99999999.9999 298.2501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47400 3.34269e+13 -2.73279e+08 2171.36 -4.69634e+13 7.7092e+07 -1246.96 3.72944e+13 3.95005e+07 14256.2 GPRESSURE: 47400 3.34269e+13 -2.73279e+08 2111.01 -4.69634e+13 7.70919e+07 -1233.85 3.72944e+13 3.95004e+07 14226.4 PRESSAVG: 47400 3.34269e+13 -2.73279e+08 1848.54 -4.69634e+13 7.70915e+07 -1370.25 3.72944e+13 3.94987e+07 14606.9 GPRESSAVG: 47400 3.34269e+13 -2.73279e+08 1847.43 -4.69634e+13 7.70915e+07 -1368.56 3.72944e+13 3.94987e+07 14604.5 ENERGY: 47400 7155.5579 12989.7015 5844.8193 91.7267 -31397.4587 99999999.9999 0.0000 0.0000 8340.8689 99999999.9999 297.8087 99999999.9999 99999999.9999 297.1569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47450 3.34269e+13 -2.73279e+08 1770.86 -4.69634e+13 7.70915e+07 -1327.09 3.72944e+13 3.95006e+07 14705.6 GPRESSURE: 47450 3.34269e+13 -2.73279e+08 1725.38 -4.69634e+13 7.70915e+07 -1318.32 3.72944e+13 3.95006e+07 14695.5 PRESSAVG: 47450 3.34269e+13 -2.73279e+08 2069.34 -4.69634e+13 7.70915e+07 -1407.84 3.72944e+13 3.94994e+07 14348.9 GPRESSAVG: 47450 3.34269e+13 -2.73279e+08 2069.92 -4.69634e+13 7.70915e+07 -1411.94 3.72944e+13 3.94994e+07 14340.2 ENERGY: 47450 7198.2904 12899.7965 5843.5861 86.2958 -31406.9428 99999999.9999 0.0000 0.0000 8257.3208 99999999.9999 294.8257 99999999.9999 99999999.9999 296.6461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47500 3.34269e+13 -2.73279e+08 1852.59 -4.69634e+13 7.7092e+07 -1379.4 3.72944e+13 3.94983e+07 15035.6 GPRESSURE: 47500 3.34269e+13 -2.73279e+08 1833.56 -4.69634e+13 7.7092e+07 -1385.06 3.72944e+13 3.94981e+07 14977.6 PRESSAVG: 47500 3.34269e+13 -2.73279e+08 1886.5 -4.69634e+13 7.70914e+07 -1318.17 3.72944e+13 3.94998e+07 14135.6 GPRESSAVG: 47500 3.34269e+13 -2.73279e+08 1884.5 -4.69634e+13 7.70914e+07 -1313.74 3.72944e+13 3.94998e+07 14132.9 TIMING: 47500 CPU: 1617.83, 0.0332124/step Wall: 1617.83, 0.0332124/step, 1.87743 hours remaining, 70079 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47500 7189.7174 12961.4827 5851.0935 91.0282 -31384.0513 99999999.9999 0.0000 0.0000 8218.5602 99999999.9999 293.4417 99999999.9999 99999999.9999 294.9796 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47550 3.34269e+13 -2.7328e+08 1732.44 -4.69634e+13 7.70912e+07 -1379.96 3.72944e+13 3.94995e+07 14016.8 GPRESSURE: 47550 3.34269e+13 -2.7328e+08 1727.81 -4.69634e+13 7.70912e+07 -1341.42 3.72944e+13 3.94994e+07 14086.3 PRESSAVG: 47550 3.34269e+13 -2.73279e+08 1864.88 -4.69634e+13 7.70914e+07 -1238.15 3.72944e+13 3.94993e+07 14496.8 GPRESSAVG: 47550 3.34269e+13 -2.73279e+08 1870.42 -4.69634e+13 7.70914e+07 -1239.96 3.72944e+13 3.94993e+07 14491.8 ENERGY: 47550 7193.6999 12996.5376 5866.8593 78.8073 -31405.3409 99999999.9999 0.0000 0.0000 8274.8403 99999999.9999 295.4512 99999999.9999 99999999.9999 295.8729 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47600 3.34269e+13 -2.73279e+08 1730.2 -4.69634e+13 7.70916e+07 -926.69 3.72944e+13 3.94988e+07 13928.5 GPRESSURE: 47600 3.34269e+13 -2.73279e+08 1733.21 -4.69634e+13 7.70916e+07 -976.249 3.72944e+13 3.94986e+07 13922.8 PRESSAVG: 47600 3.34269e+13 -2.73279e+08 1697.84 -4.69634e+13 7.70911e+07 -1200.48 3.72944e+13 3.94992e+07 14219.4 GPRESSAVG: 47600 3.34269e+13 -2.73279e+08 1690.52 -4.69634e+13 7.70911e+07 -1203 3.72944e+13 3.94992e+07 14215.4 ENERGY: 47600 7158.8378 12911.2118 5832.8969 90.9580 -31411.9967 99999999.9999 0.0000 0.0000 8391.3086 99999999.9999 299.6097 99999999.9999 99999999.9999 296.7888 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47650 3.34269e+13 -2.73278e+08 2206.93 -4.69634e+13 7.709e+07 -1384.37 3.72944e+13 3.94992e+07 14461.1 GPRESSURE: 47650 3.34269e+13 -2.73278e+08 2308.24 -4.69634e+13 7.709e+07 -1414.11 3.72944e+13 3.94993e+07 14473.6 PRESSAVG: 47650 3.34269e+13 -2.73279e+08 1893.06 -4.69634e+13 7.70914e+07 -1142.81 3.72944e+13 3.94993e+07 14103.8 GPRESSAVG: 47650 3.34269e+13 -2.73279e+08 1896.68 -4.69634e+13 7.70914e+07 -1141.38 3.72944e+13 3.94993e+07 14101.1 ENERGY: 47650 7195.4627 12985.4778 5844.7952 76.5412 -31389.7777 99999999.9999 0.0000 0.0000 8410.9639 99999999.9999 300.3114 99999999.9999 99999999.9999 298.0254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47700 3.34269e+13 -2.73279e+08 2092.52 -4.69634e+13 7.70917e+07 -1071.23 3.72944e+13 3.94982e+07 15329.8 GPRESSURE: 47700 3.34269e+13 -2.73279e+08 2069.52 -4.69634e+13 7.70917e+07 -1043.37 3.72944e+13 3.94982e+07 15395.1 PRESSAVG: 47700 3.34269e+13 -2.73279e+08 2012.19 -4.69634e+13 7.70913e+07 -1219.32 3.72944e+13 3.94993e+07 14373.8 GPRESSAVG: 47700 3.34269e+13 -2.73279e+08 2013.21 -4.69634e+13 7.70913e+07 -1220.72 3.72944e+13 3.94993e+07 14369.8 ENERGY: 47700 7128.4142 12990.9641 5824.5086 80.8031 -31370.2232 99999999.9999 0.0000 0.0000 8375.8353 99999999.9999 299.0572 99999999.9999 99999999.9999 298.9081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47750 3.34269e+13 -2.73279e+08 2380.71 -4.69634e+13 7.70912e+07 -1321.1 3.72944e+13 3.95002e+07 14474.8 GPRESSURE: 47750 3.34269e+13 -2.73279e+08 2370.13 -4.69634e+13 7.70912e+07 -1280.52 3.72944e+13 3.95001e+07 14558.8 PRESSAVG: 47750 3.34269e+13 -2.73279e+08 1865.88 -4.69634e+13 7.70918e+07 -1303.76 3.72944e+13 3.94992e+07 14558 GPRESSAVG: 47750 3.34269e+13 -2.73279e+08 1864.62 -4.69634e+13 7.70918e+07 -1302.82 3.72944e+13 3.94992e+07 14558.2 ENERGY: 47750 7215.8194 13000.5064 5822.3926 91.2968 -31381.5828 99999999.9999 0.0000 0.0000 8371.2829 99999999.9999 298.8946 99999999.9999 99999999.9999 297.4082 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47800 3.34269e+13 -2.73278e+08 1661.66 -4.69634e+13 7.7091e+07 -781.868 3.72944e+13 3.94992e+07 13835.9 GPRESSURE: 47800 3.34269e+13 -2.73278e+08 1643.47 -4.69634e+13 7.7091e+07 -762.028 3.72944e+13 3.94991e+07 13818.7 PRESSAVG: 47800 3.34269e+13 -2.73279e+08 1661.48 -4.69634e+13 7.70912e+07 -1091.08 3.72944e+13 3.94991e+07 13995.6 GPRESSAVG: 47800 3.34269e+13 -2.73279e+08 1663.91 -4.69634e+13 7.70912e+07 -1093.24 3.72944e+13 3.94991e+07 13995.7 ENERGY: 47800 7204.4063 12959.7541 5881.6080 102.7834 -31382.9145 99999999.9999 0.0000 0.0000 8299.8384 99999999.9999 296.3437 99999999.9999 99999999.9999 297.5145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47850 3.34269e+13 -2.73278e+08 1848.53 -4.69634e+13 7.70913e+07 -1454.07 3.72944e+13 3.94987e+07 14315.8 GPRESSURE: 47850 3.34269e+13 -2.73278e+08 1932.05 -4.69634e+13 7.70914e+07 -1424.57 3.72944e+13 3.94988e+07 14308.4 PRESSAVG: 47850 3.34269e+13 -2.73279e+08 2043.28 -4.69634e+13 7.70914e+07 -1429.48 3.72944e+13 3.94997e+07 14180.4 GPRESSAVG: 47850 3.34269e+13 -2.73279e+08 2039.64 -4.69634e+13 7.70914e+07 -1427 3.72944e+13 3.94997e+07 14170.4 ENERGY: 47850 7222.7929 13027.3983 5836.7892 92.2723 -31386.8206 99999999.9999 0.0000 0.0000 8321.8031 99999999.9999 297.1280 99999999.9999 99999999.9999 298.3633 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47900 3.34269e+13 -2.73278e+08 1875.42 -4.69634e+13 7.70912e+07 -882.257 3.72944e+13 3.94974e+07 13640.2 GPRESSURE: 47900 3.34269e+13 -2.73278e+08 1992.07 -4.69634e+13 7.70912e+07 -812.851 3.72944e+13 3.94973e+07 13675.7 PRESSAVG: 47900 3.34269e+13 -2.73279e+08 1915.05 -4.69634e+13 7.70913e+07 -1643.51 3.72944e+13 3.94991e+07 14570.7 GPRESSAVG: 47900 3.34269e+13 -2.73279e+08 1918.38 -4.69634e+13 7.70913e+07 -1643.68 3.72944e+13 3.94991e+07 14569.2 ENERGY: 47900 7231.5121 13000.4591 5857.4342 94.2409 -31428.5510 99999999.9999 0.0000 0.0000 8353.1544 99999999.9999 298.2474 99999999.9999 99999999.9999 299.5982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 47950 3.34269e+13 -2.73279e+08 1878.43 -4.69634e+13 7.70922e+07 -1470.64 3.72944e+13 3.95009e+07 13721.2 GPRESSURE: 47950 3.34269e+13 -2.73279e+08 1896.42 -4.69634e+13 7.70923e+07 -1491.44 3.72944e+13 3.95009e+07 13714.9 PRESSAVG: 47950 3.34269e+13 -2.73279e+08 2005.39 -4.69634e+13 7.70916e+07 -1113.86 3.72944e+13 3.94998e+07 14167.2 GPRESSAVG: 47950 3.34269e+13 -2.73279e+08 2004.43 -4.69634e+13 7.70916e+07 -1112.99 3.72944e+13 3.94998e+07 14161.9 ENERGY: 47950 7180.3869 13024.5386 5860.9676 93.8407 -31409.0303 99999999.9999 0.0000 0.0000 8367.2304 99999999.9999 298.7500 99999999.9999 99999999.9999 299.2512 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48000 3.34269e+13 -2.73279e+08 1602.99 -4.69634e+13 7.70922e+07 -991.57 3.72944e+13 3.94984e+07 14895.1 GPRESSURE: 48000 3.34269e+13 -2.73279e+08 1634.16 -4.69634e+13 7.70922e+07 -929.475 3.72944e+13 3.94985e+07 14928 PRESSAVG: 48000 3.34269e+13 -2.73278e+08 1890.18 -4.69634e+13 7.70916e+07 -1055.62 3.72944e+13 3.94989e+07 14147.9 GPRESSAVG: 48000 3.34269e+13 -2.73278e+08 1892.51 -4.69634e+13 7.70916e+07 -1059.14 3.72944e+13 3.94989e+07 14143.7 TIMING: 48000 CPU: 1634.53, 0.0334001/step Wall: 1634.53, 0.0334001/step, 1.8834 hours remaining, 70228 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 7216.6305 13109.0694 5817.9823 99.5960 -31427.5134 99999999.9999 0.0000 0.0000 8352.4960 99999999.9999 298.2239 99999999.9999 99999999.9999 299.3306 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 PRESSURE: 48050 3.34269e+13 -2.7328e+08 2071.27 -4.69634e+13 7.70911e+07 -1749.95 3.72944e+13 3.94979e+07 14800.8 GPRESSURE: 48050 3.34269e+13 -2.7328e+08 2129.75 -4.69634e+13 7.70911e+07 -1720 3.72944e+13 3.94979e+07 14773.5 PRESSAVG: 48050 3.34269e+13 -2.73279e+08 1971.49 -4.69634e+13 7.70915e+07 -1211.09 3.72944e+13 3.94993e+07 14259.8 GPRESSAVG: 48050 3.34269e+13 -2.73279e+08 1971.45 -4.69634e+13 7.70915e+07 -1207.63 3.72944e+13 3.94993e+07 14256.2 ENERGY: 48050 7213.9762 13124.1723 5835.4174 84.3529 -31425.9124 99999999.9999 0.0000 0.0000 8394.3336 99999999.9999 299.7177 99999999.9999 99999999.9999 301.0075 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48100 3.34269e+13 -2.73279e+08 2240.82 -4.69634e+13 7.70918e+07 -664.373 3.72944e+13 3.95001e+07 14826.7 GPRESSURE: 48100 3.34269e+13 -2.73279e+08 2267.19 -4.69634e+13 7.70919e+07 -727.909 3.72944e+13 3.95001e+07 14723 PRESSAVG: 48100 3.34269e+13 -2.73278e+08 1827.6 -4.69634e+13 7.70915e+07 -1172.69 3.72944e+13 3.94991e+07 14185.5 GPRESSAVG: 48100 3.34269e+13 -2.73278e+08 1825.62 -4.69634e+13 7.70915e+07 -1171.84 3.72944e+13 3.94991e+07 14181 ENERGY: 48100 7175.3162 12942.6028 5836.6976 92.2791 -31415.2153 99999999.9999 0.0000 0.0000 8552.0220 99999999.9999 305.3479 99999999.9999 99999999.9999 301.4498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48150 3.34269e+13 -2.73278e+08 2286.65 -4.69634e+13 7.7091e+07 -1240.6 3.72944e+13 3.94982e+07 14119.1 GPRESSURE: 48150 3.34269e+13 -2.73278e+08 2267.44 -4.69634e+13 7.70911e+07 -1196.07 3.72944e+13 3.94982e+07 14128.3 PRESSAVG: 48150 3.34269e+13 -2.73278e+08 2035.19 -4.69634e+13 7.70914e+07 -1392.15 3.72944e+13 3.94991e+07 14230.3 GPRESSAVG: 48150 3.34269e+13 -2.73278e+08 2035.73 -4.69634e+13 7.70914e+07 -1392.43 3.72944e+13 3.94991e+07 14225 ENERGY: 48150 7173.7729 13029.6318 5781.4082 97.3581 -31425.4223 99999999.9999 0.0000 0.0000 8474.7084 99999999.9999 302.5874 99999999.9999 99999999.9999 299.6788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48200 3.34269e+13 -2.73278e+08 1564.36 -4.69634e+13 7.70921e+07 -1654.59 3.72944e+13 3.94986e+07 14226.2 GPRESSURE: 48200 3.34269e+13 -2.73278e+08 1572.57 -4.69634e+13 7.70922e+07 -1633.58 3.72944e+13 3.94986e+07 14222.3 PRESSAVG: 48200 3.34269e+13 -2.73279e+08 1795.94 -4.69634e+13 7.70915e+07 -1608.11 3.72944e+13 3.94992e+07 13955.2 GPRESSAVG: 48200 3.34269e+13 -2.73279e+08 1796.65 -4.69634e+13 7.70915e+07 -1606.87 3.72944e+13 3.94992e+07 13955.7 ENERGY: 48200 7209.1426 13044.7455 5819.2070 90.1326 -31413.2023 99999999.9999 0.0000 0.0000 8394.5093 99999999.9999 299.7239 99999999.9999 99999999.9999 299.8012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48250 3.34269e+13 -2.73279e+08 1736.82 -4.69634e+13 7.70921e+07 -1593.47 3.72944e+13 3.94984e+07 13905.7 GPRESSURE: 48250 3.34269e+13 -2.73279e+08 1704.88 -4.69634e+13 7.70922e+07 -1582.01 3.72944e+13 3.94982e+07 13923 PRESSAVG: 48250 3.34269e+13 -2.73279e+08 1679.01 -4.69634e+13 7.70915e+07 -1128.67 3.72944e+13 3.94992e+07 14671.4 GPRESSAVG: 48250 3.34269e+13 -2.73279e+08 1676.54 -4.69634e+13 7.70915e+07 -1130.25 3.72944e+13 3.94992e+07 14667.4 ENERGY: 48250 7194.0605 13063.4110 5805.4625 88.7902 -31388.2607 99999999.9999 0.0000 0.0000 8335.4457 99999999.9999 297.6151 99999999.9999 99999999.9999 298.9798 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48300 3.34269e+13 -2.73279e+08 2046.56 -4.69634e+13 7.70918e+07 -1433.25 3.72944e+13 3.95005e+07 13855 GPRESSURE: 48300 3.34269e+13 -2.73279e+08 2043.68 -4.69634e+13 7.70917e+07 -1472.41 3.72944e+13 3.95005e+07 13807.6 PRESSAVG: 48300 3.34269e+13 -2.73279e+08 1867.42 -4.69634e+13 7.70914e+07 -1151.79 3.72944e+13 3.94995e+07 14169.7 GPRESSAVG: 48300 3.34269e+13 -2.73279e+08 1865.31 -4.69634e+13 7.70914e+07 -1147.9 3.72944e+13 3.94995e+07 14163.7 ENERGY: 48300 7231.5226 13071.6561 5852.2082 93.3051 -31418.6047 99999999.9999 0.0000 0.0000 8324.6036 99999999.9999 297.2280 99999999.9999 99999999.9999 298.1648 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48350 3.34269e+13 -2.73279e+08 1770.58 -4.69634e+13 7.70923e+07 -1562.27 3.72944e+13 3.95003e+07 14981.1 GPRESSURE: 48350 3.34269e+13 -2.73279e+08 1757.13 -4.69634e+13 7.70923e+07 -1605.93 3.72944e+13 3.95003e+07 14963.4 PRESSAVG: 48350 3.34269e+13 -2.73279e+08 1803.95 -4.69634e+13 7.70913e+07 -1199.84 3.72944e+13 3.94992e+07 14376 GPRESSAVG: 48350 3.34269e+13 -2.73279e+08 1805.54 -4.69634e+13 7.70913e+07 -1205.18 3.72944e+13 3.94992e+07 14372.3 ENERGY: 48350 7201.5734 13085.2869 5833.9430 87.7653 -31416.5304 99999999.9999 0.0000 0.0000 8353.7830 99999999.9999 298.2698 99999999.9999 99999999.9999 298.6662 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1673.82 LOAD: AVG 2.98732 MAX 3.21602 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.966022 LDB: TIME 1673.82 LOAD: AVG 2.98732 MAX 3.04533 PROXIES: TOTAL 461 MAXPE 14 MAXPATCH 8 Refine 0.966022 PRESSURE: 48400 3.34269e+13 -2.73278e+08 1790.48 -4.69634e+13 7.70907e+07 -798.616 3.72944e+13 3.94982e+07 14064.4 GPRESSURE: 48400 3.34269e+13 -2.73278e+08 1777.47 -4.69634e+13 7.70907e+07 -834.223 3.72944e+13 3.94982e+07 14053.7 PRESSAVG: 48400 3.34269e+13 -2.73279e+08 1783.47 -4.69634e+13 7.70916e+07 -1284.43 3.72944e+13 3.94998e+07 14438.4 GPRESSAVG: 48400 3.34269e+13 -2.73279e+08 1786.23 -4.69634e+13 7.70916e+07 -1281.34 3.72944e+13 3.94998e+07 14437 ENERGY: 48400 7161.2569 12981.9647 5895.1705 88.9002 -31439.7482 99999999.9999 0.0000 0.0000 8382.9918 99999999.9999 299.3127 99999999.9999 99999999.9999 298.6570 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48450 3.34269e+13 -2.73279e+08 2008.4 -4.69634e+13 7.70914e+07 -1244.91 3.72944e+13 3.94995e+07 14983.3 GPRESSURE: 48450 3.34269e+13 -2.73279e+08 2073.93 -4.69634e+13 7.70913e+07 -1304.34 3.72944e+13 3.94994e+07 15000 PRESSAVG: 48450 3.34269e+13 -2.73279e+08 1806.63 -4.69634e+13 7.70914e+07 -1172.35 3.72944e+13 3.94993e+07 14099.3 GPRESSAVG: 48450 3.34269e+13 -2.73279e+08 1806.34 -4.69634e+13 7.70914e+07 -1176.49 3.72944e+13 3.94993e+07 14096.1 ENERGY: 48450 7224.5020 12949.7146 5827.9796 100.7323 -31416.7836 99999999.9999 0.0000 0.0000 8408.5240 99999999.9999 300.2243 99999999.9999 99999999.9999 299.1134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48500 3.34269e+13 -2.73278e+08 2176.7 -4.69634e+13 7.70916e+07 -1158.06 3.72944e+13 3.94998e+07 14377.2 GPRESSURE: 48500 3.34269e+13 -2.73278e+08 2173.65 -4.69634e+13 7.70916e+07 -1133.87 3.72944e+13 3.94998e+07 14356.5 PRESSAVG: 48500 3.34269e+13 -2.73279e+08 2408.01 -4.69634e+13 7.70913e+07 -1431.36 3.72944e+13 3.94994e+07 14405 GPRESSAVG: 48500 3.34269e+13 -2.73279e+08 2408.64 -4.69634e+13 7.70913e+07 -1427.97 3.72944e+13 3.94994e+07 14399.6 TIMING: 48500 CPU: 1651.15, 0.0332383/step Wall: 1651.15, 0.0332383/step, 1.86966 hours remaining, 70086 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48500 7186.8194 13091.7029 5856.8496 84.0363 -31407.6945 99999999.9999 0.0000 0.0000 8301.0485 99999999.9999 296.3869 99999999.9999 99999999.9999 299.2567 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48550 3.34269e+13 -2.73279e+08 2290.45 -4.69634e+13 7.70912e+07 -1513.09 3.72944e+13 3.94985e+07 15115 GPRESSURE: 48550 3.34269e+13 -2.73279e+08 2250.11 -4.69634e+13 7.70912e+07 -1499.21 3.72944e+13 3.94985e+07 15072.3 PRESSAVG: 48550 3.34269e+13 -2.73279e+08 2144.01 -4.69634e+13 7.70915e+07 -1166.84 3.72944e+13 3.94991e+07 13986.2 GPRESSAVG: 48550 3.34269e+13 -2.73279e+08 2144.13 -4.69634e+13 7.70915e+07 -1169.03 3.72944e+13 3.94991e+07 13986.2 ENERGY: 48550 7182.2645 13063.2134 5864.0001 92.9174 -31409.9989 99999999.9999 0.0000 0.0000 8355.9895 99999999.9999 298.3486 99999999.9999 99999999.9999 299.2173 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48600 3.34269e+13 -2.73279e+08 1578.72 -4.69634e+13 7.70914e+07 -1265.12 3.72944e+13 3.94988e+07 13575.3 GPRESSURE: 48600 3.34269e+13 -2.73279e+08 1579.3 -4.69634e+13 7.70914e+07 -1350.43 3.72944e+13 3.94989e+07 13548.6 PRESSAVG: 48600 3.34269e+13 -2.73279e+08 1829.63 -4.69634e+13 7.70916e+07 -1182.39 3.72944e+13 3.94987e+07 14416.9 GPRESSAVG: 48600 3.34269e+13 -2.73279e+08 1830.43 -4.69634e+13 7.70916e+07 -1179.61 3.72944e+13 3.94987e+07 14409.2 ENERGY: 48600 7207.4433 12974.1679 5864.4013 81.8433 -31408.0624 99999999.9999 0.0000 0.0000 8381.1194 99999999.9999 299.2459 99999999.9999 99999999.9999 299.2933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48650 3.34269e+13 -2.73278e+08 2031.18 -4.69634e+13 7.70908e+07 -2169.02 3.72944e+13 3.94996e+07 13853.2 GPRESSURE: 48650 3.34269e+13 -2.73279e+08 1971.59 -4.69634e+13 7.70909e+07 -2095.19 3.72944e+13 3.94996e+07 13818.9 PRESSAVG: 48650 3.34269e+13 -2.73279e+08 1607.82 -4.69634e+13 7.70914e+07 -1369.18 3.72944e+13 3.94994e+07 14193.3 GPRESSAVG: 48650 3.34269e+13 -2.73279e+08 1608.27 -4.69634e+13 7.70914e+07 -1371.49 3.72944e+13 3.94995e+07 14191.2 ENERGY: 48650 7179.4312 13034.9280 5848.0111 84.6302 -31407.7451 99999999.9999 0.0000 0.0000 8396.3573 99999999.9999 299.7899 99999999.9999 99999999.9999 299.8640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48700 3.34269e+13 -2.73278e+08 1976.03 -4.69634e+13 7.70917e+07 -829.168 3.72944e+13 3.95013e+07 13387.1 GPRESSURE: 48700 3.34269e+13 -2.73278e+08 1968.43 -4.69634e+13 7.70918e+07 -845.125 3.72944e+13 3.95013e+07 13372.4 PRESSAVG: 48700 3.34269e+13 -2.73279e+08 1941.41 -4.69634e+13 7.70913e+07 -1235.77 3.72944e+13 3.94992e+07 14430.6 GPRESSAVG: 48700 3.34269e+13 -2.73279e+08 1942.91 -4.69634e+13 7.70913e+07 -1233.17 3.72944e+13 3.94992e+07 14427.5 ENERGY: 48700 7164.4221 13016.2175 5888.5623 87.8878 -31387.2867 99999999.9999 0.0000 0.0000 8413.9758 99999999.9999 300.4190 99999999.9999 99999999.9999 300.7198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48750 3.34269e+13 -2.73279e+08 1716.5 -4.69634e+13 7.70912e+07 -1143.86 3.72944e+13 3.94996e+07 14850.5 GPRESSURE: 48750 3.34269e+13 -2.73279e+08 1753.47 -4.69634e+13 7.70912e+07 -1220.37 3.72944e+13 3.94996e+07 14845.2 PRESSAVG: 48750 3.34269e+13 -2.73278e+08 1853.33 -4.69634e+13 7.70913e+07 -1201.11 3.72944e+13 3.95e+07 14074.6 GPRESSAVG: 48750 3.34269e+13 -2.73278e+08 1852.29 -4.69634e+13 7.70913e+07 -1203.73 3.72944e+13 3.95e+07 14071.7 ENERGY: 48750 7178.1574 13001.1259 5884.0388 88.4612 -31415.8165 99999999.9999 0.0000 0.0000 8472.5254 99999999.9999 302.5095 99999999.9999 99999999.9999 300.4099 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48800 3.34269e+13 -2.73278e+08 2369.34 -4.69634e+13 7.70903e+07 -1423.96 3.72944e+13 3.95002e+07 14131.9 GPRESSURE: 48800 3.34269e+13 -2.73278e+08 2325.19 -4.69634e+13 7.70904e+07 -1427.43 3.72944e+13 3.95002e+07 14084.1 PRESSAVG: 48800 3.34269e+13 -2.73279e+08 1958.72 -4.69634e+13 7.70914e+07 -1267.55 3.72944e+13 3.94993e+07 14330.8 GPRESSAVG: 48800 3.34269e+13 -2.73279e+08 1956.64 -4.69634e+13 7.70914e+07 -1268.67 3.72944e+13 3.94993e+07 14324.7 ENERGY: 48800 7183.6209 13176.5131 5895.5391 94.0550 -31443.8673 99999999.9999 0.0000 0.0000 8360.7993 99999999.9999 298.5203 99999999.9999 99999999.9999 300.7707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48850 3.34269e+13 -2.73278e+08 1192.15 -4.69634e+13 7.70911e+07 -1407.85 3.72944e+13 3.9497e+07 13404.2 GPRESSURE: 48850 3.34269e+13 -2.73278e+08 1214.86 -4.69634e+13 7.70911e+07 -1318.95 3.72944e+13 3.94969e+07 13492 PRESSAVG: 48850 3.34269e+13 -2.73278e+08 1935.41 -4.69634e+13 7.70912e+07 -1115.86 3.72944e+13 3.94996e+07 14255.9 GPRESSAVG: 48850 3.34269e+13 -2.73278e+08 1936.62 -4.69634e+13 7.70911e+07 -1114.13 3.72944e+13 3.94996e+07 14255.6 ENERGY: 48850 7190.6616 13075.1080 5882.8122 96.8762 -31447.2369 99999999.9999 0.0000 0.0000 8439.4327 99999999.9999 301.3279 99999999.9999 99999999.9999 301.0924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48900 3.34269e+13 -2.7328e+08 2287.42 -4.69634e+13 7.70925e+07 -1667.83 3.72944e+13 3.94997e+07 14930.7 GPRESSURE: 48900 3.34269e+13 -2.7328e+08 2275.13 -4.69634e+13 7.70924e+07 -1674.28 3.72944e+13 3.94997e+07 14945.7 PRESSAVG: 48900 3.34269e+13 -2.73279e+08 1495.31 -4.69634e+13 7.70918e+07 -1013.21 3.72944e+13 3.9499e+07 14186.5 GPRESSAVG: 48900 3.34269e+13 -2.73279e+08 1493.56 -4.69634e+13 7.70918e+07 -1016.51 3.72944e+13 3.9499e+07 14181.9 ENERGY: 48900 7188.0489 13019.0084 5877.0479 91.6159 -31439.4630 99999999.9999 0.0000 0.0000 8499.7876 99999999.9999 303.4829 99999999.9999 99999999.9999 301.0010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 48950 3.34269e+13 -2.73278e+08 2263.95 -4.69634e+13 7.70916e+07 -2189.4 3.72944e+13 3.95004e+07 15215.3 GPRESSURE: 48950 3.34269e+13 -2.73278e+08 2256.07 -4.69634e+13 7.70917e+07 -2214.66 3.72944e+13 3.95003e+07 15228.2 PRESSAVG: 48950 3.34269e+13 -2.73279e+08 2132.74 -4.69634e+13 7.70915e+07 -1454.23 3.72944e+13 3.94994e+07 14182.6 GPRESSAVG: 48950 3.34269e+13 -2.73279e+08 2133.15 -4.69634e+13 7.70914e+07 -1452.86 3.72944e+13 3.94994e+07 14179.8 ENERGY: 48950 7212.1014 13128.2051 5880.7778 93.1605 -31425.2590 99999999.9999 0.0000 0.0000 8350.7576 99999999.9999 298.1618 99999999.9999 99999999.9999 301.2278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49000 3.34269e+13 -2.73279e+08 1065.53 -4.69634e+13 7.70919e+07 -1036.62 3.72944e+13 3.95004e+07 13627.6 GPRESSURE: 49000 3.34269e+13 -2.73279e+08 1109.2 -4.69634e+13 7.70919e+07 -1039.09 3.72944e+13 3.95004e+07 13623.9 PRESSAVG: 49000 3.34269e+13 -2.73279e+08 1882.72 -4.69634e+13 7.70913e+07 -1478.34 3.72944e+13 3.94992e+07 14405 GPRESSAVG: 49000 3.34269e+13 -2.73279e+08 1879.52 -4.69634e+13 7.70913e+07 -1479.4 3.72944e+13 3.94992e+07 14400.2 TIMING: 49000 CPU: 1667.69, 0.0330889/step Wall: 1667.69, 0.0330889/step, 1.85665 hours remaining, 70439 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49000 7221.9712 13092.6012 5864.4677 91.5671 -31395.9182 99999999.9999 0.0000 0.0000 8446.8513 99999999.9999 301.5928 99999999.9999 99999999.9999 302.3482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49050 3.34269e+13 -2.73278e+08 1605.18 -4.69634e+13 7.70908e+07 -987.229 3.72944e+13 3.95003e+07 13783.1 GPRESSURE: 49050 3.34269e+13 -2.73278e+08 1549.21 -4.69634e+13 7.70908e+07 -1015.54 3.72944e+13 3.95004e+07 13789.9 PRESSAVG: 49050 3.34269e+13 -2.73279e+08 1741.52 -4.69634e+13 7.70912e+07 -1268.28 3.72944e+13 3.94996e+07 14604.6 GPRESSAVG: 49050 3.34269e+13 -2.73279e+08 1741.47 -4.69634e+13 7.70912e+07 -1262.84 3.72944e+13 3.94996e+07 14601.9 ENERGY: 49050 7242.5008 13057.0005 5893.3154 91.9265 -31406.3044 99999999.9999 0.0000 0.0000 8437.8524 99999999.9999 301.2715 99999999.9999 99999999.9999 302.3184 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49100 3.34269e+13 -2.73278e+08 1832.55 -4.69634e+13 7.70921e+07 -1535.62 3.72944e+13 3.95008e+07 14171.3 GPRESSURE: 49100 3.34269e+13 -2.73278e+08 1871.09 -4.69634e+13 7.70921e+07 -1657.27 3.72944e+13 3.95008e+07 14137.4 PRESSAVG: 49100 3.34269e+13 -2.73279e+08 1848.65 -4.69634e+13 7.70914e+07 -1194.96 3.72944e+13 3.94997e+07 14286.1 GPRESSAVG: 49100 3.34269e+13 -2.73279e+08 1851.47 -4.69634e+13 7.70914e+07 -1203.57 3.72944e+13 3.94997e+07 14278.9 ENERGY: 49100 7154.0934 13078.7405 5849.8920 96.6216 -31380.2061 99999999.9999 0.0000 0.0000 8403.8234 99999999.9999 300.0565 99999999.9999 99999999.9999 302.4252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49150 3.34269e+13 -2.73278e+08 1572.41 -4.69634e+13 7.7092e+07 -1692.55 3.72944e+13 3.95001e+07 13722.5 GPRESSURE: 49150 3.34269e+13 -2.73278e+08 1582.1 -4.69634e+13 7.70919e+07 -1723.51 3.72944e+13 3.95002e+07 13705.6 PRESSAVG: 49150 3.34269e+13 -2.73278e+08 2050.03 -4.69634e+13 7.70915e+07 -1171.11 3.72944e+13 3.9499e+07 14082.5 GPRESSAVG: 49150 3.34269e+13 -2.73278e+08 2049.92 -4.69634e+13 7.70915e+07 -1168.92 3.72944e+13 3.9499e+07 14080.5 ENERGY: 49150 7188.5426 13071.8241 5832.3362 86.9943 -31374.5048 99999999.9999 0.0000 0.0000 8478.8733 99999999.9999 302.7361 99999999.9999 99999999.9999 301.6158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49200 3.34269e+13 -2.73278e+08 2250.34 -4.69634e+13 7.70914e+07 -1175.32 3.72944e+13 3.94981e+07 14923.3 GPRESSURE: 49200 3.34269e+13 -2.73278e+08 2214.45 -4.69634e+13 7.70915e+07 -1148.47 3.72944e+13 3.94981e+07 14911 PRESSAVG: 49200 3.34269e+13 -2.73279e+08 1674.67 -4.69634e+13 7.70912e+07 -1510.71 3.72944e+13 3.94993e+07 14260.9 GPRESSAVG: 49200 3.34269e+13 -2.73279e+08 1671.6 -4.69634e+13 7.70912e+07 -1507.03 3.72944e+13 3.94993e+07 14258.6 ENERGY: 49200 7267.4175 13152.5781 5858.0653 86.4895 -31406.8807 99999999.9999 0.0000 0.0000 8418.7912 99999999.9999 300.5909 99999999.9999 99999999.9999 301.2524 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49250 3.34269e+13 -2.73279e+08 2146.9 -4.69634e+13 7.70919e+07 -1311.24 3.72944e+13 3.94989e+07 13407.6 GPRESSURE: 49250 3.34269e+13 -2.73279e+08 2196.45 -4.69634e+13 7.70919e+07 -1343.27 3.72944e+13 3.9499e+07 13375.2 PRESSAVG: 49250 3.34269e+13 -2.73279e+08 2010.76 -4.69634e+13 7.70917e+07 -1253.62 3.72944e+13 3.9499e+07 14203.7 GPRESSAVG: 49250 3.34269e+13 -2.73279e+08 2017.25 -4.69634e+13 7.70917e+07 -1250.86 3.72944e+13 3.9499e+07 14196.8 ENERGY: 49250 7191.4509 13025.8255 5827.2163 82.6367 -31425.3171 99999999.9999 0.0000 0.0000 8552.9742 99999999.9999 305.3819 99999999.9999 99999999.9999 301.9747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49300 3.34269e+13 -2.7328e+08 1568.9 -4.69634e+13 7.70921e+07 -622.59 3.72944e+13 3.95003e+07 14717.1 GPRESSURE: 49300 3.34269e+13 -2.7328e+08 1547.9 -4.69634e+13 7.70921e+07 -635.233 3.72944e+13 3.95003e+07 14678 PRESSAVG: 49300 3.34269e+13 -2.73279e+08 2033.52 -4.69634e+13 7.70916e+07 -1046.18 3.72944e+13 3.94998e+07 14500.1 GPRESSAVG: 49300 3.34269e+13 -2.73279e+08 2031.22 -4.69634e+13 7.70916e+07 -1051.6 3.72944e+13 3.94998e+07 14497.3 ENERGY: 49300 7198.8515 13050.8860 5842.2978 94.8916 -31434.3561 99999999.9999 0.0000 0.0000 8438.9663 99999999.9999 301.3113 99999999.9999 99999999.9999 301.9053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49350 3.34269e+13 -2.73279e+08 1477.41 -4.69634e+13 7.70915e+07 -1225.69 3.72944e+13 3.94995e+07 14890.6 GPRESSURE: 49350 3.34269e+13 -2.73279e+08 1421.73 -4.69634e+13 7.70915e+07 -1259.96 3.72944e+13 3.94996e+07 14911.8 PRESSAVG: 49350 3.34269e+13 -2.73279e+08 1667.68 -4.69634e+13 7.70919e+07 -1208.36 3.72944e+13 3.94998e+07 14163.6 GPRESSAVG: 49350 3.34269e+13 -2.73279e+08 1666.24 -4.69634e+13 7.70919e+07 -1204.62 3.72944e+13 3.94998e+07 14160 ENERGY: 49350 7182.6811 13031.7599 5858.7814 91.8615 -31422.2738 99999999.9999 0.0000 0.0000 8390.5137 99999999.9999 299.5813 99999999.9999 99999999.9999 300.9503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49400 3.34269e+13 -2.73279e+08 2077.08 -4.69634e+13 7.70911e+07 -1499.86 3.72944e+13 3.95001e+07 13649.5 GPRESSURE: 49400 3.34269e+13 -2.73279e+08 2049.22 -4.69634e+13 7.70911e+07 -1426.16 3.72944e+13 3.95002e+07 13702.9 PRESSAVG: 49400 3.34269e+13 -2.73279e+08 1955.12 -4.69634e+13 7.70912e+07 -1305.93 3.72944e+13 3.94995e+07 14080.6 GPRESSAVG: 49400 3.34269e+13 -2.73279e+08 1958.28 -4.69634e+13 7.70912e+07 -1306.61 3.72944e+13 3.94995e+07 14078.8 ENERGY: 49400 7186.6196 12952.3869 5865.2445 82.1784 -31411.2757 99999999.9999 0.0000 0.0000 8381.3055 99999999.9999 299.2525 99999999.9999 99999999.9999 299.6473 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49450 3.34269e+13 -2.73279e+08 1877.9 -4.69634e+13 7.70904e+07 -1213.57 3.72944e+13 3.94979e+07 14675.9 GPRESSURE: 49450 3.34269e+13 -2.73279e+08 1854.85 -4.69634e+13 7.70905e+07 -1264.56 3.72944e+13 3.94978e+07 14642.1 PRESSAVG: 49450 3.34269e+13 -2.73279e+08 2060.4 -4.69634e+13 7.70913e+07 -1458.34 3.72944e+13 3.94987e+07 14229.2 GPRESSAVG: 49450 3.34269e+13 -2.73279e+08 2060.41 -4.69634e+13 7.70913e+07 -1456.88 3.72944e+13 3.94987e+07 14225.3 ENERGY: 49450 7181.2140 13087.2902 5876.6478 94.3379 -31392.1453 99999999.9999 0.0000 0.0000 8301.5183 99999999.9999 296.4037 99999999.9999 99999999.9999 298.3824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49500 3.34269e+13 -2.73278e+08 2137.25 -4.69634e+13 7.70916e+07 -2096.51 3.72944e+13 3.94992e+07 14402.5 GPRESSURE: 49500 3.34269e+13 -2.73278e+08 2115.8 -4.69634e+13 7.70916e+07 -2138.23 3.72944e+13 3.94991e+07 14465 PRESSAVG: 49500 3.34269e+13 -2.73278e+08 1871.9 -4.69634e+13 7.70914e+07 -1197.69 3.72944e+13 3.9499e+07 14244.9 GPRESSAVG: 49500 3.34269e+13 -2.73278e+08 1869.26 -4.69634e+13 7.70914e+07 -1200.93 3.72944e+13 3.9499e+07 14238.4 TIMING: 49500 CPU: 1684.22, 0.0330537/step Wall: 1684.22, 0.0330537/step, 1.85009 hours remaining, 70129 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49500 7213.5327 13056.0614 5822.9851 86.1932 -31430.0043 99999999.9999 0.0000 0.0000 8409.8495 99999999.9999 300.2717 99999999.9999 99999999.9999 299.8117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49550 3.34269e+13 -2.73279e+08 2167.89 -4.69634e+13 7.70919e+07 -1364.49 3.72944e+13 3.95002e+07 14833.8 GPRESSURE: 49550 3.34269e+13 -2.73279e+08 2172.93 -4.69634e+13 7.70919e+07 -1354.39 3.72944e+13 3.95002e+07 14836.3 PRESSAVG: 49550 3.34269e+13 -2.73279e+08 2051.56 -4.69634e+13 7.70913e+07 -1259.88 3.72944e+13 3.94991e+07 14258.6 GPRESSAVG: 49550 3.34269e+13 -2.73279e+08 2052.4 -4.69634e+13 7.70913e+07 -1257.84 3.72944e+13 3.94991e+07 14261 ENERGY: 49550 7239.4052 13012.1966 5860.9829 83.9570 -31424.5583 99999999.9999 0.0000 0.0000 8382.8406 99999999.9999 299.3073 99999999.9999 99999999.9999 300.1739 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49600 3.34269e+13 -2.73279e+08 1618.75 -4.69634e+13 7.7092e+07 -1079.84 3.72944e+13 3.95002e+07 13667.4 GPRESSURE: 49600 3.34269e+13 -2.73279e+08 1590.98 -4.69634e+13 7.7092e+07 -1113.75 3.72944e+13 3.95001e+07 13636.9 PRESSAVG: 49600 3.34269e+13 -2.73278e+08 1807.01 -4.69634e+13 7.70914e+07 -879.303 3.72944e+13 3.94995e+07 14369.5 GPRESSAVG: 49600 3.34269e+13 -2.73278e+08 1806.21 -4.69634e+13 7.70914e+07 -880.613 3.72944e+13 3.94995e+07 14360.2 ENERGY: 49600 7258.4041 13016.2410 5839.2313 92.5370 -31388.6359 99999999.9999 0.0000 0.0000 8470.7396 99999999.9999 302.4457 99999999.9999 99999999.9999 300.3146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49650 3.34269e+13 -2.73278e+08 1485.94 -4.69634e+13 7.70904e+07 -1616.04 3.72944e+13 3.94987e+07 14934 GPRESSURE: 49650 3.34269e+13 -2.73278e+08 1580.82 -4.69634e+13 7.70904e+07 -1640.12 3.72944e+13 3.94987e+07 14958.2 PRESSAVG: 49650 3.34269e+13 -2.73279e+08 1928.9 -4.69634e+13 7.70918e+07 -1495.3 3.72944e+13 3.94994e+07 14256.2 GPRESSAVG: 49650 3.34269e+13 -2.73279e+08 1926.91 -4.69634e+13 7.70918e+07 -1499.01 3.72944e+13 3.94994e+07 14255 ENERGY: 49650 7288.7114 13140.7979 5837.9003 99.8359 -31411.9449 99999999.9999 0.0000 0.0000 8414.2372 99999999.9999 300.4283 99999999.9999 99999999.9999 301.9200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49700 3.34269e+13 -2.73278e+08 2266.96 -4.69634e+13 7.70913e+07 -855.651 3.72944e+13 3.94976e+07 15829.7 GPRESSURE: 49700 3.34269e+13 -2.73279e+08 2247.34 -4.69634e+13 7.70913e+07 -858.64 3.72944e+13 3.94976e+07 15854.2 PRESSAVG: 49700 3.34269e+13 -2.73278e+08 1767.56 -4.69634e+13 7.70915e+07 -1023.44 3.72944e+13 3.94993e+07 14707.4 GPRESSAVG: 49700 3.34269e+13 -2.73278e+08 1767.48 -4.69634e+13 7.70915e+07 -1016.93 3.72944e+13 3.94993e+07 14702.8 ENERGY: 49700 7191.1082 12989.2382 5851.2176 96.9373 -31410.6447 99999999.9999 0.0000 0.0000 8576.5321 99999999.9999 306.2230 99999999.9999 99999999.9999 302.7400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49750 3.34269e+13 -2.73278e+08 1626.56 -4.69634e+13 7.70914e+07 -1263.73 3.72944e+13 3.95005e+07 13734.4 GPRESSURE: 49750 3.34269e+13 -2.73278e+08 1654.48 -4.69634e+13 7.70914e+07 -1256.77 3.72944e+13 3.95007e+07 13700.3 PRESSAVG: 49750 3.34269e+13 -2.73279e+08 1979.64 -4.69634e+13 7.70913e+07 -1234.95 3.72944e+13 3.94996e+07 14310.4 GPRESSAVG: 49750 3.34269e+13 -2.73279e+08 1979.61 -4.69634e+13 7.70913e+07 -1237.97 3.72944e+13 3.94996e+07 14303.8 ENERGY: 49750 7230.3294 13128.0838 5850.9090 89.0608 -31386.6566 99999999.9999 0.0000 0.0000 8370.1437 99999999.9999 298.8540 99999999.9999 99999999.9999 302.0434 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49800 3.34269e+13 -2.73278e+08 1632.13 -4.69634e+13 7.70922e+07 -677.594 3.72944e+13 3.95002e+07 13903.1 GPRESSURE: 49800 3.34269e+13 -2.73278e+08 1610.25 -4.69634e+13 7.70922e+07 -659.466 3.72944e+13 3.95002e+07 13925.6 PRESSAVG: 49800 3.34269e+13 -2.73279e+08 1866.82 -4.69634e+13 7.70914e+07 -1331.68 3.72944e+13 3.94992e+07 14002.2 GPRESSAVG: 49800 3.34269e+13 -2.73279e+08 1864.09 -4.69634e+13 7.70914e+07 -1334.69 3.72944e+13 3.94992e+07 13999.3 ENERGY: 49800 7181.1105 13037.3649 5823.8349 87.1456 -31392.0676 99999999.9999 0.0000 0.0000 8575.7585 99999999.9999 306.1954 99999999.9999 99999999.9999 302.5935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49850 3.34269e+13 -2.73279e+08 1978.31 -4.69634e+13 7.70925e+07 -1289.33 3.72944e+13 3.94989e+07 13732.4 GPRESSURE: 49850 3.34269e+13 -2.73279e+08 1950.38 -4.69634e+13 7.70926e+07 -1303.88 3.72944e+13 3.94988e+07 13751.1 PRESSAVG: 49850 3.34269e+13 -2.73279e+08 1931.9 -4.69634e+13 7.70916e+07 -1641.88 3.72944e+13 3.94993e+07 14188.4 GPRESSAVG: 49850 3.34269e+13 -2.73279e+08 1933.97 -4.69634e+13 7.70916e+07 -1641.06 3.72944e+13 3.94993e+07 14187 ENERGY: 49850 7212.6500 13162.7495 5831.0318 82.2019 -31432.2333 99999999.9999 0.0000 0.0000 8438.8408 99999999.9999 301.3068 99999999.9999 99999999.9999 303.1485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49900 3.34269e+13 -2.73278e+08 1642.66 -4.69634e+13 7.70925e+07 -1673.49 3.72944e+13 3.9499e+07 13812.6 GPRESSURE: 49900 3.34269e+13 -2.73278e+08 1635.38 -4.69634e+13 7.70925e+07 -1644.85 3.72944e+13 3.9499e+07 13815.3 PRESSAVG: 49900 3.34269e+13 -2.73279e+08 1933.91 -4.69634e+13 7.70914e+07 -1268.95 3.72944e+13 3.94996e+07 14154.2 GPRESSAVG: 49900 3.34269e+13 -2.73279e+08 1936.13 -4.69634e+13 7.70914e+07 -1267.43 3.72944e+13 3.94996e+07 14147.5 ENERGY: 49900 7181.9329 12997.0542 5836.5142 86.0415 -31436.2092 99999999.9999 0.0000 0.0000 8533.5964 99999999.9999 304.6900 99999999.9999 99999999.9999 303.1489 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 49950 3.34269e+13 -2.73278e+08 1924.06 -4.69634e+13 7.70916e+07 -893.393 3.72944e+13 3.95007e+07 13594.5 GPRESSURE: 49950 3.34269e+13 -2.73278e+08 1919.41 -4.69634e+13 7.70917e+07 -933.379 3.72944e+13 3.95008e+07 13560.9 PRESSAVG: 49950 3.34269e+13 -2.73278e+08 1876.07 -4.69634e+13 7.70914e+07 -1077.8 3.72944e+13 3.94997e+07 14338.8 GPRESSAVG: 49950 3.34269e+13 -2.73278e+08 1872.69 -4.69634e+13 7.70914e+07 -1080.09 3.72944e+13 3.94997e+07 14332.2 ENERGY: 49950 7199.0962 13016.7784 5863.2815 89.0034 -31452.9288 99999999.9999 0.0000 0.0000 8510.5278 99999999.9999 303.8664 99999999.9999 99999999.9999 303.2502 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 3.34269e+13 -2.73279e+08 1875.94 -4.69634e+13 7.70913e+07 -1202.01 3.72944e+13 3.94975e+07 14726.1 GPRESSURE: 50000 3.34269e+13 -2.73279e+08 1925.34 -4.69634e+13 7.70912e+07 -1188.87 3.72944e+13 3.94975e+07 14836.7 PRESSAVG: 50000 3.34269e+13 -2.73278e+08 1822.94 -4.69634e+13 7.70914e+07 -1366.11 3.72944e+13 3.94991e+07 14291.3 GPRESSAVG: 50000 3.34269e+13 -2.73278e+08 1823.52 -4.69634e+13 7.70914e+07 -1361.92 3.72944e+13 3.94991e+07 14292.8 TIMING: 50000 CPU: 1700.8, 0.0331627/step Wall: 1700.8, 0.0331627/step, 1.85159 hours remaining, 70209 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 7176.0325 13120.3378 5851.5931 97.7491 -31468.5274 99999999.9999 0.0000 0.0000 8536.8833 99999999.9999 304.8074 99999999.9999 99999999.9999 302.9493 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 PRESSURE: 50050 3.34269e+13 -2.73278e+08 2442.78 -4.69634e+13 7.70907e+07 -1044.45 3.72944e+13 3.95003e+07 14705.3 GPRESSURE: 50050 3.34269e+13 -2.73279e+08 2387.42 -4.69634e+13 7.70907e+07 -1104.43 3.72944e+13 3.95002e+07 14756.4 PRESSAVG: 50050 3.34269e+13 -2.73279e+08 2063.42 -4.69634e+13 7.70917e+07 -1273.25 3.72944e+13 3.94995e+07 13938.8 GPRESSAVG: 50050 3.34269e+13 -2.73279e+08 2058.8 -4.69634e+13 7.70917e+07 -1272.15 3.72944e+13 3.94995e+07 13934.4 ENERGY: 50050 7205.7569 13149.6647 5783.1574 89.3187 -31422.3499 99999999.9999 0.0000 0.0000 8499.8376 99999999.9999 303.4847 99999999.9999 99999999.9999 304.6440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50100 3.34269e+13 -2.73279e+08 1683.84 -4.69634e+13 7.70915e+07 -779.771 3.72944e+13 3.94989e+07 13571.4 GPRESSURE: 50100 3.34269e+13 -2.73279e+08 1732.48 -4.69634e+13 7.70915e+07 -792.825 3.72944e+13 3.9499e+07 13603.9 PRESSAVG: 50100 3.34269e+13 -2.73278e+08 1910.02 -4.69634e+13 7.70918e+07 -1184.07 3.72944e+13 3.94993e+07 14211.2 GPRESSAVG: 50100 3.34269e+13 -2.73278e+08 1912.47 -4.69634e+13 7.70918e+07 -1187.95 3.72944e+13 3.94993e+07 14208.3 ENERGY: 50100 7212.1603 13129.0438 5831.1630 90.8098 -31395.1289 99999999.9999 0.0000 0.0000 8404.9210 99999999.9999 300.0957 99999999.9999 99999999.9999 302.2111 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50150 3.34269e+13 -2.73278e+08 1932.1 -4.69634e+13 7.70925e+07 -2111.59 3.72944e+13 3.94993e+07 13932 GPRESSURE: 50150 3.34269e+13 -2.73278e+08 1922.75 -4.69634e+13 7.70925e+07 -2081.4 3.72944e+13 3.94994e+07 13924.9 PRESSAVG: 50150 3.34269e+13 -2.73279e+08 2132.44 -4.69634e+13 7.70914e+07 -1362.86 3.72944e+13 3.94991e+07 14597.6 GPRESSAVG: 50150 3.34269e+13 -2.73279e+08 2137.37 -4.69634e+13 7.70914e+07 -1358.06 3.72944e+13 3.94991e+07 14594.2 ENERGY: 50150 7198.0083 13147.4178 5833.3381 81.1342 -31423.3693 99999999.9999 0.0000 0.0000 8457.5758 99999999.9999 301.9757 99999999.9999 99999999.9999 301.5200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50200 3.34269e+13 -2.73279e+08 2207.66 -4.69634e+13 7.70912e+07 -1242.94 3.72944e+13 3.94988e+07 14912.5 GPRESSURE: 50200 3.34269e+13 -2.73279e+08 2128.12 -4.69634e+13 7.70911e+07 -1246.05 3.72944e+13 3.94987e+07 14956 PRESSAVG: 50200 3.34269e+13 -2.73279e+08 1631.34 -4.69634e+13 7.70912e+07 -1250.46 3.72944e+13 3.94993e+07 13882.4 GPRESSAVG: 50200 3.34269e+13 -2.73279e+08 1629.19 -4.69634e+13 7.70912e+07 -1250.11 3.72944e+13 3.94993e+07 13877.4 ENERGY: 50200 7217.1620 13008.2699 5852.8428 83.6586 -31414.5772 99999999.9999 0.0000 0.0000 8544.9044 99999999.9999 305.0938 99999999.9999 99999999.9999 301.6746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50250 3.34269e+13 -2.73278e+08 1712.8 -4.69634e+13 7.70924e+07 -1282.98 3.72944e+13 3.95e+07 14132.6 GPRESSURE: 50250 3.34269e+13 -2.73278e+08 1736.43 -4.69634e+13 7.70924e+07 -1403.72 3.72944e+13 3.95e+07 14115.8 PRESSAVG: 50250 3.34269e+13 -2.73279e+08 1870.36 -4.69634e+13 7.70914e+07 -1059.39 3.72944e+13 3.94999e+07 14631.6 GPRESSAVG: 50250 3.34269e+13 -2.73279e+08 1872.67 -4.69634e+13 7.70914e+07 -1059.85 3.72944e+13 3.94999e+07 14626.6 ENERGY: 50250 7203.2198 13044.5148 5844.8265 92.7800 -31416.3558 99999999.9999 0.0000 0.0000 8468.2478 99999999.9999 302.3568 99999999.9999 99999999.9999 303.2125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50300 3.34269e+13 -2.73279e+08 1431.06 -4.69634e+13 7.7091e+07 -1566.85 3.72944e+13 3.9501e+07 14554.9 GPRESSURE: 50300 3.34269e+13 -2.73279e+08 1448.56 -4.69634e+13 7.70911e+07 -1603.66 3.72944e+13 3.9501e+07 14554.8 PRESSAVG: 50300 3.34269e+13 -2.73279e+08 1676.14 -4.69634e+13 7.70916e+07 -1470.02 3.72944e+13 3.94991e+07 14244.4 GPRESSAVG: 50300 3.34269e+13 -2.73279e+08 1675.4 -4.69634e+13 7.70916e+07 -1470.63 3.72944e+13 3.94991e+07 14240.1 ENERGY: 50300 7219.3742 13097.2840 5806.6426 90.2971 -31405.3799 99999999.9999 0.0000 0.0000 8380.0261 99999999.9999 299.2068 99999999.9999 99999999.9999 302.3732 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50350 3.34269e+13 -2.73279e+08 1224.53 -4.69634e+13 7.709e+07 -1346.49 3.72944e+13 3.94988e+07 13574.5 GPRESSURE: 50350 3.34269e+13 -2.73279e+08 1227.76 -4.69634e+13 7.709e+07 -1376.7 3.72944e+13 3.94988e+07 13594.1 PRESSAVG: 50350 3.34269e+13 -2.73279e+08 1754.73 -4.69634e+13 7.70914e+07 -1367.19 3.72944e+13 3.94991e+07 14315.7 GPRESSAVG: 50350 3.34269e+13 -2.73279e+08 1757.16 -4.69634e+13 7.70914e+07 -1366.29 3.72944e+13 3.94991e+07 14312.9 ENERGY: 50350 7163.0763 13126.3922 5807.8515 80.3074 -31398.4331 99999999.9999 0.0000 0.0000 8388.2763 99999999.9999 299.5014 99999999.9999 99999999.9999 301.1302 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50400 3.34269e+13 -2.73278e+08 1332.39 -4.69634e+13 7.70908e+07 -586.746 3.72944e+13 3.94983e+07 14963.5 GPRESSURE: 50400 3.34269e+13 -2.73278e+08 1300.63 -4.69634e+13 7.70908e+07 -566.849 3.72944e+13 3.94983e+07 14961.6 PRESSAVG: 50400 3.34269e+13 -2.73279e+08 1856.47 -4.69634e+13 7.70916e+07 -1237.72 3.72944e+13 3.94991e+07 14339.1 GPRESSAVG: 50400 3.34269e+13 -2.73279e+08 1852.01 -4.69634e+13 7.70916e+07 -1236.76 3.72944e+13 3.94991e+07 14336.4 ENERGY: 50400 7226.1388 13093.7999 5817.8448 82.7549 -31435.3077 99999999.9999 0.0000 0.0000 8433.7250 99999999.9999 301.1241 99999999.9999 99999999.9999 301.2433 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50450 3.34269e+13 -2.73278e+08 2279.76 -4.69634e+13 7.70917e+07 -1381.01 3.72944e+13 3.94983e+07 14763.6 GPRESSURE: 50450 3.34269e+13 -2.73278e+08 2278.62 -4.69634e+13 7.70917e+07 -1327.51 3.72944e+13 3.94983e+07 14720.4 PRESSAVG: 50450 3.34269e+13 -2.73279e+08 2099.65 -4.69634e+13 7.70919e+07 -1330.96 3.72944e+13 3.94992e+07 13963.8 GPRESSAVG: 50450 3.34269e+13 -2.73279e+08 2098.91 -4.69634e+13 7.70919e+07 -1330.35 3.72944e+13 3.94992e+07 13959.4 ENERGY: 50450 7194.2875 13080.6052 5834.5709 92.1301 -31425.4126 99999999.9999 0.0000 0.0000 8405.4517 99999999.9999 300.1146 99999999.9999 99999999.9999 301.7723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50500 3.34269e+13 -2.73278e+08 1863.74 -4.69634e+13 7.70926e+07 -1469.83 3.72944e+13 3.95e+07 13578.7 GPRESSURE: 50500 3.34269e+13 -2.73278e+08 1843.97 -4.69634e+13 7.70926e+07 -1514.75 3.72944e+13 3.95e+07 13557.9 PRESSAVG: 50500 3.34269e+13 -2.73278e+08 2234.1 -4.69634e+13 7.70913e+07 -1303.15 3.72944e+13 3.94994e+07 14339.1 GPRESSAVG: 50500 3.34269e+13 -2.73278e+08 2231.54 -4.69634e+13 7.70913e+07 -1302.33 3.72944e+13 3.94994e+07 14332.5 TIMING: 50500 CPU: 1717.3, 0.0329911/step Wall: 1717.3, 0.0329911/step, 1.83742 hours remaining, 70151 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50500 7233.4597 13048.7749 5819.3385 92.0692 -31387.7590 99999999.9999 0.0000 0.0000 8479.7101 99999999.9999 302.7660 99999999.9999 99999999.9999 300.9726 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50550 3.34269e+13 -2.73279e+08 1897.38 -4.69634e+13 7.70928e+07 -718.386 3.72944e+13 3.94986e+07 14027.2 GPRESSURE: 50550 3.34269e+13 -2.73279e+08 1857.31 -4.69634e+13 7.70929e+07 -707.62 3.72944e+13 3.94986e+07 14026.6 PRESSAVG: 50550 3.34269e+13 -2.73279e+08 1799.34 -4.69634e+13 7.70913e+07 -925.903 3.72944e+13 3.94994e+07 14177.6 GPRESSAVG: 50550 3.34269e+13 -2.73279e+08 1797.36 -4.69634e+13 7.70912e+07 -925.591 3.72944e+13 3.94994e+07 14175.4 ENERGY: 50550 7223.3973 13016.6180 5867.6788 89.1352 -31411.6626 99999999.9999 0.0000 0.0000 8368.7743 99999999.9999 298.8051 99999999.9999 99999999.9999 300.1687 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50600 3.34269e+13 -2.73278e+08 1732.87 -4.69634e+13 7.70913e+07 -782.337 3.72944e+13 3.95003e+07 14778.7 GPRESSURE: 50600 3.34269e+13 -2.73278e+08 1741.31 -4.69634e+13 7.70913e+07 -759.431 3.72944e+13 3.95003e+07 14801.3 PRESSAVG: 50600 3.34269e+13 -2.73279e+08 1997.87 -4.69634e+13 7.70916e+07 -1290.95 3.72944e+13 3.94996e+07 14363 GPRESSAVG: 50600 3.34269e+13 -2.73279e+08 1999.57 -4.69634e+13 7.70915e+07 -1292.74 3.72944e+13 3.94996e+07 14362.2 ENERGY: 50600 7214.6341 13051.2193 5831.5661 86.9169 -31441.3786 99999999.9999 0.0000 0.0000 8360.2098 99999999.9999 298.4993 99999999.9999 99999999.9999 300.5689 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50650 3.34269e+13 -2.73279e+08 1177.37 -4.69634e+13 7.70914e+07 -1413.39 3.72944e+13 3.94996e+07 14221.8 GPRESSURE: 50650 3.34269e+13 -2.73279e+08 1156.55 -4.69634e+13 7.70914e+07 -1468.75 3.72944e+13 3.94995e+07 14210 PRESSAVG: 50650 3.34269e+13 -2.73279e+08 1780.21 -4.69634e+13 7.70917e+07 -1117.43 3.72944e+13 3.94992e+07 13982.3 GPRESSAVG: 50650 3.34269e+13 -2.73279e+08 1779.63 -4.69634e+13 7.70917e+07 -1119.88 3.72944e+13 3.94992e+07 13975.6 ENERGY: 50650 7174.6331 13048.8671 5826.4078 83.4796 -31443.5650 99999999.9999 0.0000 0.0000 8430.2120 99999999.9999 300.9987 99999999.9999 99999999.9999 300.4181 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50700 3.34269e+13 -2.73279e+08 2549.15 -4.69634e+13 7.70921e+07 -1302.52 3.72944e+13 3.94995e+07 14922.8 GPRESSURE: 50700 3.34269e+13 -2.73279e+08 2574.55 -4.69634e+13 7.7092e+07 -1255.81 3.72944e+13 3.94996e+07 14903.8 PRESSAVG: 50700 3.34269e+13 -2.73279e+08 2073.83 -4.69634e+13 7.70916e+07 -1469.37 3.72944e+13 3.94987e+07 14516.8 GPRESSAVG: 50700 3.34269e+13 -2.73279e+08 2076.69 -4.69634e+13 7.70916e+07 -1470.16 3.72944e+13 3.94987e+07 14513.2 ENERGY: 50700 7204.9260 13111.4838 5855.0039 77.5632 -31396.1208 99999999.9999 0.0000 0.0000 8334.8290 99999999.9999 297.5931 99999999.9999 99999999.9999 299.0750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50750 3.34269e+13 -2.73279e+08 2425.84 -4.69634e+13 7.70912e+07 -1098.53 3.72944e+13 3.95015e+07 14216.4 GPRESSURE: 50750 3.34269e+13 -2.73279e+08 2422.44 -4.69634e+13 7.70912e+07 -1187.67 3.72944e+13 3.95014e+07 14207.4 PRESSAVG: 50750 3.34269e+13 -2.73279e+08 1691.08 -4.69634e+13 7.70918e+07 -1315.3 3.72944e+13 3.94997e+07 13833.8 GPRESSAVG: 50750 3.34269e+13 -2.73279e+08 1689.68 -4.69634e+13 7.70918e+07 -1315.87 3.72944e+13 3.94997e+07 13831.4 ENERGY: 50750 7219.1505 12991.6921 5855.5031 98.8052 -31371.2661 99999999.9999 0.0000 0.0000 8402.9728 99999999.9999 300.0261 99999999.9999 99999999.9999 299.0528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50800 3.34269e+13 -2.73278e+08 2214.59 -4.69634e+13 7.70913e+07 -1051.07 3.72944e+13 3.94974e+07 13572.8 GPRESSURE: 50800 3.34269e+13 -2.73278e+08 2239.95 -4.69634e+13 7.70913e+07 -1032.58 3.72944e+13 3.94975e+07 13617 PRESSAVG: 50800 3.34269e+13 -2.73278e+08 2158.87 -4.69634e+13 7.70915e+07 -1484.81 3.72944e+13 3.94994e+07 14634.7 GPRESSAVG: 50800 3.34269e+13 -2.73278e+08 2156.48 -4.69634e+13 7.70915e+07 -1484.71 3.72944e+13 3.94994e+07 14633 ENERGY: 50800 7220.2383 13010.4351 5812.5605 87.9983 -31394.2475 99999999.9999 0.0000 0.0000 8437.5626 99999999.9999 301.2611 99999999.9999 99999999.9999 301.2932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50850 3.34269e+13 -2.73278e+08 1979.73 -4.69634e+13 7.70914e+07 -1088.76 3.72944e+13 3.94994e+07 14744.3 GPRESSURE: 50850 3.34269e+13 -2.73278e+08 1966.39 -4.69634e+13 7.70913e+07 -1035.8 3.72944e+13 3.94995e+07 14795.3 PRESSAVG: 50850 3.34269e+13 -2.73278e+08 1786.72 -4.69634e+13 7.70914e+07 -1275.19 3.72944e+13 3.94994e+07 14234.1 GPRESSAVG: 50850 3.34269e+13 -2.73278e+08 1791.57 -4.69634e+13 7.70914e+07 -1274.09 3.72944e+13 3.94994e+07 14226.6 ENERGY: 50850 7211.1745 13017.2734 5828.1441 94.9339 -31442.1190 99999999.9999 0.0000 0.0000 8395.3083 99999999.9999 299.7525 99999999.9999 99999999.9999 299.4244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50900 3.34269e+13 -2.73279e+08 1654.35 -4.69634e+13 7.70911e+07 -1482.32 3.72944e+13 3.94997e+07 14166.8 GPRESSURE: 50900 3.34269e+13 -2.73279e+08 1629.31 -4.69634e+13 7.70911e+07 -1440.33 3.72944e+13 3.94996e+07 14189.3 PRESSAVG: 50900 3.34269e+13 -2.73279e+08 2038.9 -4.69634e+13 7.70912e+07 -1165.12 3.72944e+13 3.94993e+07 14125 GPRESSAVG: 50900 3.34269e+13 -2.73279e+08 2036.81 -4.69634e+13 7.70912e+07 -1170.77 3.72944e+13 3.94993e+07 14126.1 ENERGY: 50900 7221.2585 13004.1572 5831.0532 95.6253 -31397.2486 99999999.9999 0.0000 0.0000 8297.9325 99999999.9999 296.2757 99999999.9999 99999999.9999 298.7480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 50950 3.34269e+13 -2.73279e+08 1875.06 -4.69634e+13 7.70908e+07 -854.084 3.72944e+13 3.94993e+07 14801.1 GPRESSURE: 50950 3.34269e+13 -2.73279e+08 1886.3 -4.69634e+13 7.70908e+07 -865.481 3.72944e+13 3.94993e+07 14814.9 PRESSAVG: 50950 3.34269e+13 -2.73279e+08 1721.04 -4.69634e+13 7.70914e+07 -1215.95 3.72944e+13 3.9499e+07 14091.5 GPRESSAVG: 50950 3.34269e+13 -2.73279e+08 1720.52 -4.69634e+13 7.70914e+07 -1207.96 3.72944e+13 3.9499e+07 14086.5 ENERGY: 50950 7154.8588 12995.3142 5851.9671 97.9905 -31369.0453 99999999.9999 0.0000 0.0000 8321.6402 99999999.9999 297.1222 99999999.9999 99999999.9999 297.5728 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51000 3.34269e+13 -2.73278e+08 1950.87 -4.69634e+13 7.70911e+07 -1539.19 3.72944e+13 3.94986e+07 14415.6 GPRESSURE: 51000 3.34269e+13 -2.73278e+08 1955.22 -4.69634e+13 7.70911e+07 -1505.84 3.72944e+13 3.94987e+07 14384 PRESSAVG: 51000 3.34269e+13 -2.73278e+08 2039.69 -4.69634e+13 7.70916e+07 -1287.68 3.72944e+13 3.94995e+07 14264.8 GPRESSAVG: 51000 3.34269e+13 -2.73278e+08 2041.04 -4.69634e+13 7.70916e+07 -1293.13 3.72944e+13 3.94995e+07 14260.4 TIMING: 51000 CPU: 1733.79, 0.0329858/step Wall: 1733.79, 0.0329858/step, 1.83254 hours remaining, 70282 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51000 7256.3212 13068.6904 5773.0623 89.6338 -31418.5726 99999999.9999 0.0000 0.0000 8429.7645 99999999.9999 300.9827 99999999.9999 99999999.9999 300.2907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51050 3.34269e+13 -2.73279e+08 1826.72 -4.69634e+13 7.70926e+07 -1167.61 3.72944e+13 3.94992e+07 14030.9 GPRESSURE: 51050 3.34269e+13 -2.73279e+08 1806.68 -4.69634e+13 7.70926e+07 -1174.99 3.72944e+13 3.94992e+07 14029.7 PRESSAVG: 51050 3.34269e+13 -2.73279e+08 2045.71 -4.69634e+13 7.70914e+07 -1496.38 3.72944e+13 3.94996e+07 14081.3 GPRESSAVG: 51050 3.34269e+13 -2.73279e+08 2042.05 -4.69634e+13 7.70914e+07 -1491.67 3.72944e+13 3.94996e+07 14073.2 ENERGY: 51050 7196.2458 13043.8758 5846.2237 93.2865 -31425.8463 99999999.9999 0.0000 0.0000 8416.6221 99999999.9999 300.5135 99999999.9999 99999999.9999 300.6798 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51100 3.34269e+13 -2.73278e+08 2042.75 -4.69634e+13 7.70918e+07 -1773.12 3.72944e+13 3.95013e+07 14300.6 GPRESSURE: 51100 3.34269e+13 -2.73278e+08 2036.12 -4.69634e+13 7.70919e+07 -1780.46 3.72944e+13 3.95013e+07 14301.9 PRESSAVG: 51100 3.34269e+13 -2.73278e+08 2049.29 -4.69634e+13 7.70915e+07 -1319.56 3.72944e+13 3.9499e+07 14470 GPRESSAVG: 51100 3.34269e+13 -2.73278e+08 2051.46 -4.69634e+13 7.70915e+07 -1321.42 3.72944e+13 3.9499e+07 14468.2 ENERGY: 51100 7234.1104 12994.5802 5848.6475 91.6778 -31393.5150 99999999.9999 0.0000 0.0000 8419.8887 99999999.9999 300.6301 99999999.9999 99999999.9999 299.6869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51150 3.34269e+13 -2.73279e+08 2394.53 -4.69634e+13 7.70918e+07 -1294.95 3.72944e+13 3.94978e+07 13926.7 GPRESSURE: 51150 3.34269e+13 -2.73279e+08 2352.71 -4.69634e+13 7.70919e+07 -1266.39 3.72944e+13 3.94979e+07 13890.3 PRESSAVG: 51150 3.34269e+13 -2.73279e+08 2130.2 -4.69634e+13 7.70918e+07 -1279.91 3.72944e+13 3.94995e+07 14562.7 GPRESSAVG: 51150 3.34269e+13 -2.73279e+08 2131.01 -4.69634e+13 7.70918e+07 -1279.02 3.72944e+13 3.94995e+07 14556.7 ENERGY: 51150 7196.5640 13023.6424 5873.4961 90.7207 -31389.6624 99999999.9999 0.0000 0.0000 8328.3077 99999999.9999 297.3602 99999999.9999 99999999.9999 298.8898 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51200 3.34269e+13 -2.73278e+08 1701.38 -4.69634e+13 7.70912e+07 -1951.52 3.72944e+13 3.94994e+07 14286.5 GPRESSURE: 51200 3.34269e+13 -2.73278e+08 1643.14 -4.69634e+13 7.70912e+07 -1975.03 3.72944e+13 3.94994e+07 14310.6 PRESSAVG: 51200 3.34269e+13 -2.73278e+08 1736.7 -4.69634e+13 7.70912e+07 -1292.95 3.72944e+13 3.94989e+07 14275.4 GPRESSAVG: 51200 3.34269e+13 -2.73278e+08 1737.15 -4.69634e+13 7.70912e+07 -1292.31 3.72944e+13 3.9499e+07 14269.8 ENERGY: 51200 7182.8608 13028.7898 5867.7634 97.7329 -31366.4805 99999999.9999 0.0000 0.0000 8361.3579 99999999.9999 298.5403 99999999.9999 99999999.9999 299.8611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51250 3.34269e+13 -2.7328e+08 2046.32 -4.69634e+13 7.70917e+07 -972.505 3.72944e+13 3.94989e+07 15022.8 GPRESSURE: 51250 3.34269e+13 -2.7328e+08 2049.26 -4.69634e+13 7.70917e+07 -978.404 3.72944e+13 3.94989e+07 15027.4 PRESSAVG: 51250 3.34269e+13 -2.73278e+08 2011.33 -4.69634e+13 7.70913e+07 -1154.58 3.72944e+13 3.94994e+07 14509.6 GPRESSAVG: 51250 3.34269e+13 -2.73278e+08 2013.08 -4.69634e+13 7.70913e+07 -1157.68 3.72944e+13 3.94994e+07 14507.8 ENERGY: 51250 7189.2512 12921.6679 5823.2673 90.8608 -31381.9714 99999999.9999 0.0000 0.0000 8381.1360 99999999.9999 299.2465 99999999.9999 99999999.9999 297.9078 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51300 3.34269e+13 -2.73278e+08 1766.77 -4.69634e+13 7.70914e+07 -1360.38 3.72944e+13 3.94989e+07 14120 GPRESSURE: 51300 3.34269e+13 -2.73278e+08 1783.32 -4.69634e+13 7.70913e+07 -1323.36 3.72944e+13 3.94989e+07 14112.7 PRESSAVG: 51300 3.34269e+13 -2.73278e+08 1589.87 -4.69634e+13 7.70918e+07 -1411.43 3.72944e+13 3.94995e+07 14078.8 GPRESSAVG: 51300 3.34269e+13 -2.73278e+08 1592.77 -4.69634e+13 7.70918e+07 -1405.87 3.72944e+13 3.94995e+07 14073.9 ENERGY: 51300 7204.2620 12949.6181 5826.3364 90.0299 -31376.7173 99999999.9999 0.0000 0.0000 8289.3756 99999999.9999 295.9702 99999999.9999 99999999.9999 297.9622 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51350 3.34269e+13 -2.73279e+08 1531.6 -4.69634e+13 7.70912e+07 -1103.73 3.72944e+13 3.94983e+07 13494.2 GPRESSURE: 51350 3.34269e+13 -2.73279e+08 1524.63 -4.69634e+13 7.70912e+07 -1087.01 3.72944e+13 3.94983e+07 13553.9 PRESSAVG: 51350 3.34269e+13 -2.73279e+08 1941.55 -4.69634e+13 7.70913e+07 -1169.36 3.72944e+13 3.94994e+07 14659.4 GPRESSAVG: 51350 3.34269e+13 -2.73279e+08 1937.47 -4.69634e+13 7.70913e+07 -1173.55 3.72944e+13 3.94994e+07 14658 ENERGY: 51350 7203.0095 12976.7130 5786.1754 89.1139 -31401.1138 99999999.9999 0.0000 0.0000 8339.7098 99999999.9999 297.7673 99999999.9999 99999999.9999 296.1642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51400 3.34269e+13 -2.73278e+08 2322.19 -4.69634e+13 7.70916e+07 -1971.56 3.72944e+13 3.94998e+07 15543.8 GPRESSURE: 51400 3.34269e+13 -2.73278e+08 2332.25 -4.69634e+13 7.70916e+07 -2008.14 3.72944e+13 3.94998e+07 15510.8 PRESSAVG: 51400 3.34269e+13 -2.73279e+08 1870.51 -4.69634e+13 7.70913e+07 -1442.13 3.72944e+13 3.94996e+07 14048.2 GPRESSAVG: 51400 3.34269e+13 -2.73279e+08 1869.83 -4.69634e+13 7.70913e+07 -1443.27 3.72944e+13 3.94996e+07 14044.8 ENERGY: 51400 7192.5504 12923.0093 5824.5261 82.9810 -31425.1694 99999999.9999 0.0000 0.0000 8354.0993 99999999.9999 298.2811 99999999.9999 99999999.9999 296.7366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51450 3.34269e+13 -2.73279e+08 2186.82 -4.69634e+13 7.70913e+07 -406.824 3.72944e+13 3.95003e+07 14224.3 GPRESSURE: 51450 3.34269e+13 -2.73279e+08 2204.54 -4.69634e+13 7.70913e+07 -381.251 3.72944e+13 3.95002e+07 14238.2 PRESSAVG: 51450 3.34269e+13 -2.73279e+08 1908.71 -4.69634e+13 7.70915e+07 -870.634 3.72944e+13 3.94996e+07 14186.4 GPRESSAVG: 51450 3.34269e+13 -2.73279e+08 1909.23 -4.69634e+13 7.70915e+07 -868.191 3.72944e+13 3.94996e+07 14183.1 ENERGY: 51450 7192.0650 12950.9293 5817.2030 96.0116 -31386.7252 99999999.9999 0.0000 0.0000 8374.7881 99999999.9999 299.0198 99999999.9999 99999999.9999 297.3582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51500 3.34269e+13 -2.73278e+08 1852.46 -4.69634e+13 7.7092e+07 -1592.06 3.72944e+13 3.94998e+07 14119.4 GPRESSURE: 51500 3.34269e+13 -2.73278e+08 1853.57 -4.69634e+13 7.70919e+07 -1660.74 3.72944e+13 3.94999e+07 14120.5 PRESSAVG: 51500 3.34269e+13 -2.73279e+08 1942.74 -4.69634e+13 7.70914e+07 -1110.37 3.72944e+13 3.94994e+07 14227.9 GPRESSAVG: 51500 3.34269e+13 -2.73279e+08 1944.45 -4.69634e+13 7.70914e+07 -1112.84 3.72944e+13 3.94994e+07 14223 TIMING: 51500 CPU: 1750.3, 0.0330191/step Wall: 1750.3, 0.0330191/step, 1.82981 hours remaining, 70148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51500 7256.3886 13016.2638 5822.8269 97.1515 -31416.0076 99999999.9999 0.0000 0.0000 8240.0772 99999999.9999 294.2100 99999999.9999 99999999.9999 298.1895 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51550 3.34269e+13 -2.73278e+08 2409.97 -4.69634e+13 7.70915e+07 -1651.14 3.72944e+13 3.94997e+07 13721.9 GPRESSURE: 51550 3.34269e+13 -2.73278e+08 2445.71 -4.69634e+13 7.70915e+07 -1710.65 3.72944e+13 3.94996e+07 13706.2 PRESSAVG: 51550 3.34269e+13 -2.73279e+08 1834.74 -4.69634e+13 7.70916e+07 -1515.67 3.72944e+13 3.94991e+07 14498 GPRESSAVG: 51550 3.34269e+13 -2.73279e+08 1835.01 -4.69634e+13 7.70916e+07 -1510.97 3.72944e+13 3.94991e+07 14493.8 ENERGY: 51550 7241.4173 12949.7214 5857.2101 93.9427 -31412.4526 99999999.9999 0.0000 0.0000 8380.8788 99999999.9999 299.2373 99999999.9999 99999999.9999 296.8202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51600 3.34269e+13 -2.73278e+08 1676.77 -4.69634e+13 7.70919e+07 -1082.77 3.72944e+13 3.94987e+07 13175.2 GPRESSURE: 51600 3.34269e+13 -2.73278e+08 1737.99 -4.69634e+13 7.70919e+07 -1122.94 3.72944e+13 3.94988e+07 13176.3 PRESSAVG: 51600 3.34269e+13 -2.73278e+08 2046.16 -4.69634e+13 7.70914e+07 -1444.69 3.72944e+13 3.94992e+07 14206 GPRESSAVG: 51600 3.34269e+13 -2.73278e+08 2047.25 -4.69634e+13 7.70914e+07 -1449.33 3.72944e+13 3.94992e+07 14204.2 ENERGY: 51600 7179.0000 12941.4936 5874.7256 102.6546 -31392.0582 99999999.9999 0.0000 0.0000 8308.8401 99999999.9999 296.6651 99999999.9999 99999999.9999 297.6661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51650 3.34269e+13 -2.73279e+08 1806.46 -4.69634e+13 7.7091e+07 -999.611 3.72944e+13 3.94988e+07 15605.6 GPRESSURE: 51650 3.34269e+13 -2.73279e+08 1768.01 -4.69634e+13 7.7091e+07 -936.592 3.72944e+13 3.94988e+07 15566.7 PRESSAVG: 51650 3.34269e+13 -2.73279e+08 1903.26 -4.69634e+13 7.70917e+07 -1472.17 3.72944e+13 3.94998e+07 14236.4 GPRESSAVG: 51650 3.34269e+13 -2.73279e+08 1902.43 -4.69634e+13 7.70917e+07 -1471.87 3.72944e+13 3.94998e+07 14231.7 ENERGY: 51650 7159.8258 12984.5395 5840.0087 99.3825 -31405.6006 99999999.9999 0.0000 0.0000 8350.0684 99999999.9999 298.1372 99999999.9999 99999999.9999 296.9519 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51700 3.34269e+13 -2.73279e+08 2075.55 -4.69634e+13 7.7091e+07 -1703.52 3.72944e+13 3.94991e+07 14875 GPRESSURE: 51700 3.34269e+13 -2.73279e+08 2092.38 -4.69634e+13 7.7091e+07 -1671.29 3.72944e+13 3.94991e+07 14889 PRESSAVG: 51700 3.34269e+13 -2.73279e+08 2119.94 -4.69634e+13 7.70912e+07 -1521.3 3.72944e+13 3.94987e+07 14211.9 GPRESSAVG: 51700 3.34269e+13 -2.73279e+08 2119.55 -4.69634e+13 7.70912e+07 -1519.38 3.72944e+13 3.94987e+07 14210.4 ENERGY: 51700 7250.2222 13037.0461 5826.5658 94.0573 -31419.5819 99999999.9999 0.0000 0.0000 8384.7955 99999999.9999 299.3771 99999999.9999 99999999.9999 298.7450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51750 3.34269e+13 -2.73279e+08 1458.09 -4.69634e+13 7.70912e+07 -1092.28 3.72944e+13 3.94994e+07 14761.6 GPRESSURE: 51750 3.34269e+13 -2.73279e+08 1479.02 -4.69634e+13 7.70912e+07 -1110.46 3.72944e+13 3.94994e+07 14710.9 PRESSAVG: 51750 3.34269e+13 -2.73279e+08 1964.24 -4.69634e+13 7.70915e+07 -1095.66 3.72944e+13 3.94989e+07 14255.9 GPRESSAVG: 51750 3.34269e+13 -2.73279e+08 1967.68 -4.69634e+13 7.70915e+07 -1092.39 3.72944e+13 3.94989e+07 14253.4 ENERGY: 51750 7207.6984 13058.2584 5869.0973 85.0831 -31415.9795 99999999.9999 0.0000 0.0000 8407.4723 99999999.9999 300.1868 99999999.9999 99999999.9999 300.8250 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51800 3.34269e+13 -2.7328e+08 1694.47 -4.69634e+13 7.70916e+07 -1783.43 3.72944e+13 3.95001e+07 13295.6 GPRESSURE: 51800 3.34269e+13 -2.7328e+08 1640.47 -4.69634e+13 7.70915e+07 -1758.53 3.72944e+13 3.95002e+07 13290.3 PRESSAVG: 51800 3.34269e+13 -2.73279e+08 1699.81 -4.69634e+13 7.70919e+07 -1363.25 3.72944e+13 3.94993e+07 14353.9 GPRESSAVG: 51800 3.34269e+13 -2.73279e+08 1696.75 -4.69634e+13 7.70919e+07 -1367.72 3.72944e+13 3.94993e+07 14350 ENERGY: 51800 7184.0936 13017.1447 5852.4659 95.7829 -31433.4556 99999999.9999 0.0000 0.0000 8503.0535 99999999.9999 303.5995 99999999.9999 99999999.9999 301.6646 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51850 3.34269e+13 -2.73278e+08 1981.87 -4.69634e+13 7.70906e+07 -1361.99 3.72944e+13 3.94997e+07 14865.7 GPRESSURE: 51850 3.34269e+13 -2.73278e+08 1980.02 -4.69634e+13 7.70907e+07 -1400.68 3.72944e+13 3.94997e+07 14810.4 PRESSAVG: 51850 3.34269e+13 -2.73278e+08 1869.76 -4.69634e+13 7.70913e+07 -1291.08 3.72944e+13 3.94995e+07 14411.6 GPRESSAVG: 51850 3.34269e+13 -2.73278e+08 1871.73 -4.69634e+13 7.70913e+07 -1294.24 3.72944e+13 3.94995e+07 14412.3 ENERGY: 51850 7206.9028 13148.3391 5848.5705 90.9145 -31402.3841 99999999.9999 0.0000 0.0000 8301.5793 99999999.9999 296.4059 99999999.9999 99999999.9999 299.8782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51900 3.34269e+13 -2.73278e+08 2265.14 -4.69634e+13 7.70909e+07 -742.533 3.72944e+13 3.94974e+07 13759.1 GPRESSURE: 51900 3.34269e+13 -2.73278e+08 2243.73 -4.69634e+13 7.7091e+07 -766.91 3.72944e+13 3.94973e+07 13703.2 PRESSAVG: 51900 3.34269e+13 -2.73278e+08 2423.43 -4.69634e+13 7.70909e+07 -1214.23 3.72944e+13 3.94995e+07 14339.3 GPRESSAVG: 51900 3.34269e+13 -2.73278e+08 2423.33 -4.69634e+13 7.70909e+07 -1215.06 3.72944e+13 3.94995e+07 14330.8 ENERGY: 51900 7229.0231 13083.3493 5810.3941 101.5177 -31406.0299 99999999.9999 0.0000 0.0000 8452.6007 99999999.9999 301.7981 99999999.9999 99999999.9999 300.2611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 51950 3.34269e+13 -2.73279e+08 2396.55 -4.69634e+13 7.70911e+07 -1396.46 3.72944e+13 3.94997e+07 14662.1 GPRESSURE: 51950 3.34269e+13 -2.73279e+08 2313.49 -4.69634e+13 7.70911e+07 -1432.83 3.72944e+13 3.94997e+07 14673.5 PRESSAVG: 51950 3.34269e+13 -2.73279e+08 1886.43 -4.69634e+13 7.70914e+07 -1116.52 3.72944e+13 3.94993e+07 14203.7 GPRESSAVG: 51950 3.34269e+13 -2.73279e+08 1889.25 -4.69634e+13 7.70914e+07 -1117.6 3.72944e+13 3.94993e+07 14197.7 ENERGY: 51950 7161.0772 13076.5301 5845.8433 95.8737 -31387.5225 99999999.9999 0.0000 0.0000 8410.8856 99999999.9999 300.3087 99999999.9999 99999999.9999 302.2965 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52000 3.34269e+13 -2.7328e+08 1425.54 -4.69634e+13 7.70919e+07 -619.309 3.72944e+13 3.94992e+07 14344.1 GPRESSURE: 52000 3.34269e+13 -2.7328e+08 1407.04 -4.69634e+13 7.70919e+07 -589.557 3.72944e+13 3.94992e+07 14329.8 PRESSAVG: 52000 3.34269e+13 -2.73278e+08 1694.93 -4.69634e+13 7.70916e+07 -1665.97 3.72944e+13 3.94995e+07 13890 GPRESSAVG: 52000 3.34269e+13 -2.73278e+08 1691.62 -4.69634e+13 7.70916e+07 -1663.99 3.72944e+13 3.94995e+07 13891.5 TIMING: 52000 CPU: 1766.87, 0.0331371/step Wall: 1766.87, 0.0331371/step, 1.83175 hours remaining, 70287 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 7210.5836 13019.4368 5845.6406 84.5905 -31403.6036 99999999.9999 0.0000 0.0000 8400.5059 99999999.9999 299.9380 99999999.9999 99999999.9999 300.8581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52050 3.34269e+13 -2.73279e+08 2399.23 -4.69634e+13 7.70919e+07 -1090.06 3.72944e+13 3.95001e+07 14489.6 GPRESSURE: 52050 3.34269e+13 -2.73279e+08 2454.87 -4.69634e+13 7.70919e+07 -1120.28 3.72944e+13 3.95002e+07 14506.7 PRESSAVG: 52050 3.34269e+13 -2.73279e+08 1989.5 -4.69634e+13 7.70917e+07 -1112.03 3.72944e+13 3.94987e+07 14416.1 GPRESSAVG: 52050 3.34269e+13 -2.73279e+08 1994.4 -4.69634e+13 7.70917e+07 -1112.62 3.72944e+13 3.94987e+07 14411.9 ENERGY: 52050 7178.9469 13090.3766 5851.4450 96.8549 -31370.4516 99999999.9999 0.0000 0.0000 8326.2789 99999999.9999 297.2878 99999999.9999 99999999.9999 299.8989 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52100 3.34269e+13 -2.73278e+08 1861.13 -4.69634e+13 7.70916e+07 -1929.48 3.72944e+13 3.9498e+07 14748.5 GPRESSURE: 52100 3.34269e+13 -2.73278e+08 1754.53 -4.69634e+13 7.70915e+07 -1895.99 3.72944e+13 3.9498e+07 14749.6 PRESSAVG: 52100 3.34269e+13 -2.73278e+08 1828.55 -4.69634e+13 7.70912e+07 -1255.71 3.72944e+13 3.94994e+07 14381.8 GPRESSAVG: 52100 3.34269e+13 -2.73278e+08 1828 -4.69634e+13 7.70912e+07 -1254.36 3.72944e+13 3.94994e+07 14382.5 ENERGY: 52100 7244.7871 12928.3088 5870.1128 106.2216 -31397.0869 99999999.9999 0.0000 0.0000 8391.0146 99999999.9999 299.5992 99999999.9999 99999999.9999 299.2234 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52150 3.34269e+13 -2.73279e+08 1463.52 -4.69634e+13 7.70925e+07 -1205.12 3.72944e+13 3.95006e+07 13826.3 GPRESSURE: 52150 3.34269e+13 -2.73279e+08 1449.16 -4.69634e+13 7.70926e+07 -1227.84 3.72944e+13 3.95007e+07 13817.3 PRESSAVG: 52150 3.34269e+13 -2.73279e+08 1683.48 -4.69634e+13 7.70913e+07 -1040.65 3.72944e+13 3.94991e+07 13983.9 GPRESSAVG: 52150 3.34269e+13 -2.73279e+08 1678.55 -4.69634e+13 7.70913e+07 -1041.18 3.72944e+13 3.94991e+07 13976 ENERGY: 52150 7186.6814 12997.2294 5843.7347 83.1501 -31384.5013 99999999.9999 0.0000 0.0000 8376.3243 99999999.9999 299.0746 99999999.9999 99999999.9999 299.1625 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52200 3.34269e+13 -2.73279e+08 1906.97 -4.69634e+13 7.70915e+07 -1337.17 3.72944e+13 3.94988e+07 13599.7 GPRESSURE: 52200 3.34269e+13 -2.73279e+08 1937.37 -4.69634e+13 7.70916e+07 -1284.03 3.72944e+13 3.94987e+07 13593.1 PRESSAVG: 52200 3.34269e+13 -2.73279e+08 2000.64 -4.69634e+13 7.70917e+07 -1257.96 3.72944e+13 3.94993e+07 14492.1 GPRESSAVG: 52200 3.34269e+13 -2.73279e+08 2005.11 -4.69634e+13 7.70917e+07 -1255.24 3.72944e+13 3.94993e+07 14490.3 ENERGY: 52200 7151.4601 13009.2741 5839.4955 94.4786 -31375.0189 99999999.9999 0.0000 0.0000 8416.5685 99999999.9999 300.5116 99999999.9999 99999999.9999 300.7790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52250 3.34269e+13 -2.73279e+08 1808.99 -4.69634e+13 7.70909e+07 -1177.38 3.72944e+13 3.94991e+07 15090.8 GPRESSURE: 52250 3.34269e+13 -2.73279e+08 1807.73 -4.69634e+13 7.70909e+07 -1193.76 3.72944e+13 3.94989e+07 15086.6 PRESSAVG: 52250 3.34269e+13 -2.73279e+08 1789.81 -4.69634e+13 7.70913e+07 -1366.07 3.72944e+13 3.94989e+07 14405.4 GPRESSAVG: 52250 3.34269e+13 -2.73279e+08 1791.55 -4.69634e+13 7.70913e+07 -1366.32 3.72944e+13 3.94989e+07 14404.5 ENERGY: 52250 7145.7077 13083.8975 5870.0645 89.2222 -31350.9921 99999999.9999 0.0000 0.0000 8363.6607 99999999.9999 298.6225 99999999.9999 99999999.9999 300.4775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52300 3.34269e+13 -2.73279e+08 1878.35 -4.69634e+13 7.70915e+07 -1407.69 3.72944e+13 3.95002e+07 14977.2 GPRESSURE: 52300 3.34269e+13 -2.73279e+08 1944.78 -4.69634e+13 7.70915e+07 -1414.23 3.72944e+13 3.95002e+07 15030.4 PRESSAVG: 52300 3.34269e+13 -2.73279e+08 1866.44 -4.69634e+13 7.70919e+07 -1096.2 3.72944e+13 3.94994e+07 14454 GPRESSAVG: 52300 3.34269e+13 -2.73279e+08 1868.88 -4.69634e+13 7.70919e+07 -1101.47 3.72944e+13 3.94994e+07 14452 ENERGY: 52300 7214.9864 13066.5130 5866.2142 83.9860 -31366.3091 99999999.9999 0.0000 0.0000 8327.2898 99999999.9999 297.3239 99999999.9999 99999999.9999 299.7536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52350 3.34269e+13 -2.73278e+08 1326.84 -4.69634e+13 7.70911e+07 -1137.13 3.72944e+13 3.94991e+07 15540 GPRESSURE: 52350 3.34269e+13 -2.73279e+08 1380.84 -4.69634e+13 7.70911e+07 -1089.12 3.72944e+13 3.94991e+07 15532.7 PRESSAVG: 52350 3.34269e+13 -2.73279e+08 1946.71 -4.69634e+13 7.70915e+07 -1437.85 3.72944e+13 3.94992e+07 13908.5 GPRESSAVG: 52350 3.34269e+13 -2.73279e+08 1946.33 -4.69634e+13 7.70915e+07 -1432.43 3.72944e+13 3.94992e+07 13907 ENERGY: 52350 7166.5826 12908.2873 5898.0936 100.8135 -31387.6849 99999999.9999 0.0000 0.0000 8520.1547 99999999.9999 304.2101 99999999.9999 99999999.9999 300.5005 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1806.24 LOAD: AVG 3.00315 MAX 3.20379 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.981362 LDB: TIME 1806.24 LOAD: AVG 3.00315 MAX 3.06213 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.981362 PRESSURE: 52400 3.34269e+13 -2.73278e+08 1799.12 -4.69634e+13 7.70928e+07 -1135.85 3.72944e+13 3.94981e+07 14537.2 GPRESSURE: 52400 3.34269e+13 -2.73278e+08 1841.54 -4.69634e+13 7.70927e+07 -1139.81 3.72944e+13 3.94981e+07 14599.8 PRESSAVG: 52400 3.34269e+13 -2.73278e+08 1790.1 -4.69634e+13 7.70919e+07 -1077.02 3.72944e+13 3.94996e+07 14462.7 GPRESSAVG: 52400 3.34269e+13 -2.73278e+08 1786.84 -4.69634e+13 7.70919e+07 -1076.2 3.72944e+13 3.94996e+07 14461.1 ENERGY: 52400 7203.5029 13179.6586 5801.9301 101.9706 -31392.8609 99999999.9999 0.0000 0.0000 8280.6364 99999999.9999 295.6581 99999999.9999 99999999.9999 300.4056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52450 3.34269e+13 -2.73278e+08 1235.11 -4.69634e+13 7.70919e+07 -1096.76 3.72944e+13 3.95002e+07 13768.5 GPRESSURE: 52450 3.34269e+13 -2.73278e+08 1279.23 -4.69634e+13 7.70919e+07 -1111.23 3.72944e+13 3.95001e+07 13789.7 PRESSAVG: 52450 3.34269e+13 -2.73279e+08 1915.46 -4.69634e+13 7.70917e+07 -1165.88 3.72944e+13 3.94992e+07 13937.9 GPRESSAVG: 52450 3.34269e+13 -2.73279e+08 1920.81 -4.69634e+13 7.70917e+07 -1166.41 3.72944e+13 3.94992e+07 13930.8 ENERGY: 52450 7180.6505 13008.7478 5845.3898 87.8897 -31375.2586 99999999.9999 0.0000 0.0000 8346.1048 99999999.9999 297.9957 99999999.9999 99999999.9999 299.5040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52500 3.34269e+13 -2.73278e+08 2551.33 -4.69634e+13 7.70914e+07 -1948.76 3.72944e+13 3.95007e+07 13960.4 GPRESSURE: 52500 3.34269e+13 -2.73278e+08 2459.11 -4.69634e+13 7.70913e+07 -1890.93 3.72944e+13 3.95006e+07 13977.5 PRESSAVG: 52500 3.34269e+13 -2.73279e+08 1840.44 -4.69634e+13 7.70913e+07 -1486.4 3.72944e+13 3.94992e+07 14183.8 GPRESSAVG: 52500 3.34269e+13 -2.73279e+08 1836.61 -4.69634e+13 7.70913e+07 -1487 3.72944e+13 3.94992e+07 14181.9 TIMING: 52500 CPU: 1783.59, 0.0334446/step Wall: 1783.59, 0.0334446/step, 1.8441 hours remaining, 70068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52500 7258.2229 13055.3095 5851.7866 81.1490 -31420.4864 99999999.9999 0.0000 0.0000 8344.8079 99999999.9999 297.9494 99999999.9999 99999999.9999 299.4081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52550 3.34269e+13 -2.73278e+08 1705.9 -4.69634e+13 7.70915e+07 -1122.31 3.72944e+13 3.94998e+07 13303.9 GPRESSURE: 52550 3.34269e+13 -2.73278e+08 1733.38 -4.69634e+13 7.70915e+07 -1123.62 3.72944e+13 3.94998e+07 13263.6 PRESSAVG: 52550 3.34269e+13 -2.73279e+08 1975.8 -4.69634e+13 7.70917e+07 -1158.52 3.72944e+13 3.94997e+07 14406.8 GPRESSAVG: 52550 3.34269e+13 -2.73279e+08 1973.37 -4.69634e+13 7.70917e+07 -1157.5 3.72944e+13 3.94997e+07 14401.5 ENERGY: 52550 7178.1490 12992.5977 5870.7032 93.0038 -31414.9912 99999999.9999 0.0000 0.0000 8366.7512 99999999.9999 298.7328 99999999.9999 99999999.9999 299.0931 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52600 3.34269e+13 -2.73279e+08 1675.33 -4.69634e+13 7.70911e+07 -541.172 3.72944e+13 3.94998e+07 13987.8 GPRESSURE: 52600 3.34269e+13 -2.7328e+08 1731.49 -4.69634e+13 7.70911e+07 -555.736 3.72944e+13 3.94998e+07 14031.4 PRESSAVG: 52600 3.34269e+13 -2.73279e+08 2115.28 -4.69634e+13 7.70915e+07 -1116.53 3.72944e+13 3.9499e+07 14257.1 GPRESSAVG: 52600 3.34269e+13 -2.73279e+08 2117.66 -4.69634e+13 7.70915e+07 -1115.09 3.72944e+13 3.9499e+07 14255.6 ENERGY: 52600 7234.3506 12977.6597 5834.7000 93.8898 -31418.0267 99999999.9999 0.0000 0.0000 8350.5343 99999999.9999 298.1538 99999999.9999 99999999.9999 298.8263 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52650 3.34269e+13 -2.73279e+08 1834.6 -4.69634e+13 7.70908e+07 -1421.89 3.72944e+13 3.94988e+07 15657 GPRESSURE: 52650 3.34269e+13 -2.73279e+08 1734.95 -4.69634e+13 7.70909e+07 -1395.82 3.72944e+13 3.94988e+07 15618 PRESSAVG: 52650 3.34269e+13 -2.73279e+08 1818.7 -4.69634e+13 7.70915e+07 -1277.36 3.72944e+13 3.94995e+07 14254 GPRESSAVG: 52650 3.34269e+13 -2.73279e+08 1819.94 -4.69634e+13 7.70915e+07 -1282.15 3.72944e+13 3.94995e+07 14247.9 ENERGY: 52650 7224.8385 13002.1094 5839.0781 91.8801 -31404.3641 99999999.9999 0.0000 0.0000 8330.2478 99999999.9999 297.4295 99999999.9999 99999999.9999 297.9803 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52700 3.34269e+13 -2.73279e+08 1637.61 -4.69634e+13 7.70919e+07 -1448.85 3.72944e+13 3.94979e+07 14982.6 GPRESSURE: 52700 3.34269e+13 -2.73279e+08 1695.37 -4.69634e+13 7.7092e+07 -1509.4 3.72944e+13 3.94979e+07 14932.9 PRESSAVG: 52700 3.34269e+13 -2.73279e+08 1874.18 -4.69634e+13 7.70913e+07 -1484.49 3.72944e+13 3.94991e+07 13966 GPRESSAVG: 52700 3.34269e+13 -2.73279e+08 1874.84 -4.69634e+13 7.70913e+07 -1483.77 3.72944e+13 3.94991e+07 13965 ENERGY: 52700 7161.9064 13042.1083 5792.6500 92.2871 -31375.6336 99999999.9999 0.0000 0.0000 8344.9737 99999999.9999 297.9553 99999999.9999 99999999.9999 298.0637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52750 3.34269e+13 -2.73279e+08 1887.62 -4.69634e+13 7.70914e+07 -1970.35 3.72944e+13 3.94985e+07 13583.3 GPRESSURE: 52750 3.34269e+13 -2.73279e+08 1891.47 -4.69634e+13 7.70913e+07 -1988.98 3.72944e+13 3.94986e+07 13591 PRESSAVG: 52750 3.34269e+13 -2.73279e+08 1970.27 -4.69634e+13 7.70918e+07 -1284.04 3.72944e+13 3.94996e+07 14241.2 GPRESSAVG: 52750 3.34269e+13 -2.73279e+08 1966.8 -4.69634e+13 7.70918e+07 -1285.33 3.72944e+13 3.94996e+07 14238 ENERGY: 52750 7223.5593 12960.0262 5769.9490 89.2322 -31356.7504 99999999.9999 0.0000 0.0000 8330.9774 99999999.9999 297.4556 99999999.9999 99999999.9999 297.3816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52800 3.34269e+13 -2.73279e+08 2189.59 -4.69634e+13 7.70915e+07 -1277.06 3.72944e+13 3.94997e+07 14461.6 GPRESSURE: 52800 3.34269e+13 -2.73279e+08 2198.19 -4.69634e+13 7.70916e+07 -1255.54 3.72944e+13 3.94997e+07 14464.8 PRESSAVG: 52800 3.34269e+13 -2.73279e+08 1796.74 -4.69634e+13 7.70915e+07 -1258.48 3.72944e+13 3.94994e+07 14711.5 GPRESSAVG: 52800 3.34269e+13 -2.73279e+08 1802.4 -4.69634e+13 7.70915e+07 -1259.92 3.72944e+13 3.94994e+07 14707.2 ENERGY: 52800 7223.3580 13052.6638 5808.6204 96.2690 -31400.9108 99999999.9999 0.0000 0.0000 8276.3575 99999999.9999 295.5054 99999999.9999 99999999.9999 297.1711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52850 3.34269e+13 -2.7328e+08 1732.51 -4.69634e+13 7.70916e+07 -1053.78 3.72944e+13 3.95004e+07 14615.2 GPRESSURE: 52850 3.34269e+13 -2.7328e+08 1745.21 -4.69634e+13 7.70915e+07 -1057.37 3.72944e+13 3.95004e+07 14654.1 PRESSAVG: 52850 3.34269e+13 -2.73279e+08 2065.36 -4.69634e+13 7.70914e+07 -1277.74 3.72944e+13 3.94995e+07 14438.3 GPRESSAVG: 52850 3.34269e+13 -2.73279e+08 2064.6 -4.69634e+13 7.70914e+07 -1272.77 3.72944e+13 3.94995e+07 14435 ENERGY: 52850 7213.6669 12937.2779 5852.8788 90.3173 -31398.5043 99999999.9999 0.0000 0.0000 8280.8032 99999999.9999 295.6641 99999999.9999 99999999.9999 296.5212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52900 3.34269e+13 -2.73278e+08 1737.02 -4.69634e+13 7.70903e+07 -1402.42 3.72944e+13 3.94993e+07 14435.5 GPRESSURE: 52900 3.34269e+13 -2.73278e+08 1769.49 -4.69634e+13 7.70903e+07 -1446.47 3.72944e+13 3.94993e+07 14423.3 PRESSAVG: 52900 3.34269e+13 -2.73279e+08 1997.02 -4.69634e+13 7.70915e+07 -1215.89 3.72944e+13 3.9499e+07 14271.5 GPRESSAVG: 52900 3.34269e+13 -2.73279e+08 1994.44 -4.69634e+13 7.70915e+07 -1218.6 3.72944e+13 3.9499e+07 14265.3 ENERGY: 52900 7155.7039 12906.0033 5844.6113 86.8647 -31367.5540 99999999.9999 0.0000 0.0000 8401.0833 99999999.9999 299.9587 99999999.9999 99999999.9999 297.8015 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 52950 3.34269e+13 -2.73278e+08 1756.92 -4.69634e+13 7.70911e+07 -924.851 3.72944e+13 3.94999e+07 14907.6 GPRESSURE: 52950 3.34269e+13 -2.73278e+08 1763.25 -4.69634e+13 7.70911e+07 -919.272 3.72944e+13 3.95e+07 14937.2 PRESSAVG: 52950 3.34269e+13 -2.73279e+08 1604.77 -4.69634e+13 7.70916e+07 -1227.16 3.72944e+13 3.94991e+07 13974.2 GPRESSAVG: 52950 3.34269e+13 -2.73279e+08 1607.63 -4.69634e+13 7.70916e+07 -1229.77 3.72944e+13 3.94991e+07 13970.6 ENERGY: 52950 7201.1886 12953.8584 5784.9883 101.1130 -31391.7488 99999999.9999 0.0000 0.0000 8380.4587 99999999.9999 299.2223 99999999.9999 99999999.9999 297.6862 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53000 3.34269e+13 -2.73278e+08 1638.7 -4.69634e+13 7.70913e+07 -968.595 3.72944e+13 3.94996e+07 14543.6 GPRESSURE: 53000 3.34269e+13 -2.73278e+08 1569.72 -4.69634e+13 7.70913e+07 -947.358 3.72944e+13 3.94995e+07 14527.5 PRESSAVG: 53000 3.34269e+13 -2.73279e+08 2091.15 -4.69634e+13 7.70919e+07 -1378.19 3.72944e+13 3.94993e+07 14853.6 GPRESSAVG: 53000 3.34269e+13 -2.73279e+08 2088.05 -4.69634e+13 7.70919e+07 -1373.69 3.72944e+13 3.94993e+07 14852.1 TIMING: 53000 CPU: 1800.07, 0.0329724/step Wall: 1800.07, 0.0329724/step, 1.81348 hours remaining, 70230 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53000 7249.6807 13017.0981 5816.9115 100.8370 -31414.7751 99999999.9999 0.0000 0.0000 8268.8735 99999999.9999 295.2381 99999999.9999 99999999.9999 297.7430 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53050 3.34269e+13 -2.73279e+08 1881.58 -4.69634e+13 7.7091e+07 -404.08 3.72944e+13 3.94992e+07 13989 GPRESSURE: 53050 3.34269e+13 -2.73279e+08 1937.09 -4.69634e+13 7.70911e+07 -423.484 3.72944e+13 3.94992e+07 13987 PRESSAVG: 53050 3.34269e+13 -2.73278e+08 1829.55 -4.69634e+13 7.70913e+07 -1363.65 3.72944e+13 3.94989e+07 14093 GPRESSAVG: 53050 3.34269e+13 -2.73278e+08 1828.33 -4.69634e+13 7.70913e+07 -1362.39 3.72944e+13 3.94989e+07 14086.1 ENERGY: 53050 7204.3422 12944.2087 5833.3114 105.3285 -31407.0541 99999999.9999 0.0000 0.0000 8273.9757 99999999.9999 295.4203 99999999.9999 99999999.9999 296.9640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53100 3.34269e+13 -2.73278e+08 1987.34 -4.69634e+13 7.70918e+07 -1669.69 3.72944e+13 3.9499e+07 14393.2 GPRESSURE: 53100 3.34269e+13 -2.73278e+08 1993.49 -4.69634e+13 7.70917e+07 -1690.21 3.72944e+13 3.9499e+07 14462 PRESSAVG: 53100 3.34269e+13 -2.73279e+08 1768.17 -4.69634e+13 7.70915e+07 -1198.2 3.72944e+13 3.94993e+07 13792 GPRESSAVG: 53100 3.34269e+13 -2.73279e+08 1770.25 -4.69634e+13 7.70915e+07 -1202.74 3.72944e+13 3.94993e+07 13792.7 ENERGY: 53100 7183.7549 13013.1267 5828.8828 90.4839 -31406.6602 99999999.9999 0.0000 0.0000 8244.8162 99999999.9999 294.3792 99999999.9999 99999999.9999 295.5762 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53150 3.34269e+13 -2.73279e+08 1873.76 -4.69634e+13 7.7092e+07 -722.349 3.72944e+13 3.94986e+07 14358.8 GPRESSURE: 53150 3.34269e+13 -2.73279e+08 1896.44 -4.69634e+13 7.70919e+07 -690.643 3.72944e+13 3.94984e+07 14343.2 PRESSAVG: 53150 3.34269e+13 -2.73279e+08 1922.65 -4.69634e+13 7.70916e+07 -1338.58 3.72944e+13 3.94993e+07 14239.1 GPRESSAVG: 53150 3.34269e+13 -2.73279e+08 1919.81 -4.69634e+13 7.70916e+07 -1338.04 3.72944e+13 3.94993e+07 14233.9 ENERGY: 53150 7185.3085 12975.3501 5835.1795 86.0841 -31399.1444 99999999.9999 0.0000 0.0000 8309.3029 99999999.9999 296.6817 99999999.9999 99999999.9999 295.3414 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53200 3.34269e+13 -2.73279e+08 1869.66 -4.69634e+13 7.70915e+07 -1430.68 3.72944e+13 3.94996e+07 14519.4 GPRESSURE: 53200 3.34269e+13 -2.73279e+08 1901.62 -4.69634e+13 7.70915e+07 -1413.83 3.72944e+13 3.94996e+07 14532.4 PRESSAVG: 53200 3.34269e+13 -2.73279e+08 1742.13 -4.69634e+13 7.70914e+07 -1135.64 3.72944e+13 3.94991e+07 14364.6 GPRESSAVG: 53200 3.34269e+13 -2.73279e+08 1741.28 -4.69634e+13 7.70914e+07 -1130.51 3.72944e+13 3.94991e+07 14359.3 ENERGY: 53200 7137.9357 13047.3428 5837.6893 89.3138 -31403.0883 99999999.9999 0.0000 0.0000 8183.6760 99999999.9999 292.1962 99999999.9999 99999999.9999 296.7083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53250 3.34269e+13 -2.73279e+08 2276.21 -4.69634e+13 7.70913e+07 -848.902 3.72944e+13 3.94993e+07 14301.1 GPRESSURE: 53250 3.34269e+13 -2.73279e+08 2281.83 -4.69634e+13 7.70913e+07 -863.95 3.72944e+13 3.94993e+07 14249.2 PRESSAVG: 53250 3.34269e+13 -2.73279e+08 2356.23 -4.69634e+13 7.70914e+07 -1136.92 3.72944e+13 3.94992e+07 14296.3 GPRESSAVG: 53250 3.34269e+13 -2.73279e+08 2358.04 -4.69634e+13 7.70914e+07 -1139.39 3.72944e+13 3.94992e+07 14294.5 ENERGY: 53250 7155.2513 13047.9099 5822.6132 96.2591 -31412.7111 99999999.9999 0.0000 0.0000 8204.4491 99999999.9999 292.9379 99999999.9999 99999999.9999 296.3366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53300 3.34269e+13 -2.73278e+08 1354.07 -4.69634e+13 7.70906e+07 -1046.83 3.72944e+13 3.94998e+07 14788.5 GPRESSURE: 53300 3.34269e+13 -2.73278e+08 1354.04 -4.69634e+13 7.70906e+07 -1032.47 3.72944e+13 3.94998e+07 14776.7 PRESSAVG: 53300 3.34269e+13 -2.73279e+08 1861 -4.69634e+13 7.70912e+07 -1103.56 3.72944e+13 3.9499e+07 14257.7 GPRESSAVG: 53300 3.34269e+13 -2.73279e+08 1863.27 -4.69634e+13 7.70912e+07 -1105.33 3.72944e+13 3.9499e+07 14255.2 ENERGY: 53300 7164.5535 12933.4213 5863.8998 94.8914 -31414.3176 99999999.9999 0.0000 0.0000 8437.1001 99999999.9999 301.2446 99999999.9999 99999999.9999 298.0188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53350 3.34269e+13 -2.73279e+08 1694.78 -4.69634e+13 7.70922e+07 -1209.98 3.72944e+13 3.94986e+07 14815.6 GPRESSURE: 53350 3.34269e+13 -2.73279e+08 1662.73 -4.69634e+13 7.70921e+07 -1190.77 3.72944e+13 3.94987e+07 14803.9 PRESSAVG: 53350 3.34269e+13 -2.73279e+08 1791.74 -4.69634e+13 7.70918e+07 -1659.17 3.72944e+13 3.94997e+07 14425.2 GPRESSAVG: 53350 3.34269e+13 -2.73279e+08 1790.78 -4.69634e+13 7.70918e+07 -1655.45 3.72944e+13 3.94997e+07 14422.4 ENERGY: 53350 7175.0366 12992.0837 5847.1687 84.9357 -31402.6999 99999999.9999 0.0000 0.0000 8405.7740 99999999.9999 300.1261 99999999.9999 99999999.9999 297.4828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53400 3.34269e+13 -2.73278e+08 2008.1 -4.69634e+13 7.70926e+07 -1263.58 3.72944e+13 3.94996e+07 14376.2 GPRESSURE: 53400 3.34269e+13 -2.73278e+08 1977.81 -4.69634e+13 7.70926e+07 -1301.11 3.72944e+13 3.94996e+07 14330.9 PRESSAVG: 53400 3.34269e+13 -2.73278e+08 2015.99 -4.69634e+13 7.70914e+07 -1292.54 3.72944e+13 3.94995e+07 13887.6 GPRESSAVG: 53400 3.34269e+13 -2.73278e+08 2013.81 -4.69634e+13 7.70914e+07 -1292.47 3.72944e+13 3.94995e+07 13884.6 ENERGY: 53400 7182.6668 12995.7845 5850.7306 96.9148 -31404.8928 99999999.9999 0.0000 0.0000 8366.7485 99999999.9999 298.7327 99999999.9999 99999999.9999 299.5396 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53450 3.34269e+13 -2.73279e+08 2028.51 -4.69634e+13 7.70935e+07 -1431.99 3.72944e+13 3.94991e+07 14475.6 GPRESSURE: 53450 3.34269e+13 -2.73279e+08 1940.88 -4.69634e+13 7.70934e+07 -1376.7 3.72944e+13 3.94991e+07 14495.2 PRESSAVG: 53450 3.34269e+13 -2.73279e+08 1819.01 -4.69634e+13 7.70917e+07 -1312.51 3.72944e+13 3.94997e+07 14474.4 GPRESSAVG: 53450 3.34269e+13 -2.73279e+08 1819.26 -4.69634e+13 7.70917e+07 -1318.66 3.72944e+13 3.94997e+07 14470.4 ENERGY: 53450 7194.2877 13037.2077 5866.2200 87.3560 -31416.3397 99999999.9999 0.0000 0.0000 8354.3066 99999999.9999 298.2885 99999999.9999 99999999.9999 298.1466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53500 3.34269e+13 -2.73279e+08 1873.18 -4.69634e+13 7.70917e+07 -1053.98 3.72944e+13 3.95008e+07 14167.6 GPRESSURE: 53500 3.34269e+13 -2.73279e+08 1871.88 -4.69634e+13 7.70917e+07 -1116.84 3.72944e+13 3.95008e+07 14173 PRESSAVG: 53500 3.34269e+13 -2.73279e+08 1819.43 -4.69634e+13 7.70913e+07 -1260.92 3.72944e+13 3.94995e+07 14327.8 GPRESSAVG: 53500 3.34269e+13 -2.73279e+08 1822.24 -4.69634e+13 7.70913e+07 -1258.2 3.72944e+13 3.94995e+07 14326.8 TIMING: 53500 CPU: 1816.69, 0.0332207/step Wall: 1816.69, 0.0332207/step, 1.82252 hours remaining, 70119 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53500 7218.2938 12982.6313 5886.4476 96.4609 -31387.3144 99999999.9999 0.0000 0.0000 8363.4419 99999999.9999 298.6147 99999999.9999 99999999.9999 298.7840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53550 3.34269e+13 -2.73278e+08 1890.41 -4.69634e+13 7.70912e+07 -1037.13 3.72944e+13 3.9498e+07 15054 GPRESSURE: 53550 3.34269e+13 -2.73278e+08 1868.44 -4.69634e+13 7.70912e+07 -1064.73 3.72944e+13 3.9498e+07 15003 PRESSAVG: 53550 3.34269e+13 -2.73279e+08 1700.37 -4.69634e+13 7.70917e+07 -1322.07 3.72944e+13 3.94993e+07 14511 GPRESSAVG: 53550 3.34269e+13 -2.73279e+08 1704.54 -4.69634e+13 7.70917e+07 -1321.22 3.72944e+13 3.94993e+07 14501.1 ENERGY: 53550 7227.0745 12973.9024 5872.6080 97.4084 -31442.7778 99999999.9999 0.0000 0.0000 8353.1852 99999999.9999 298.2485 99999999.9999 99999999.9999 298.8003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53600 3.34269e+13 -2.73279e+08 1756.52 -4.69634e+13 7.70909e+07 -1222.03 3.72944e+13 3.94985e+07 12611.9 GPRESSURE: 53600 3.34269e+13 -2.73279e+08 1680.84 -4.69634e+13 7.70908e+07 -1282.97 3.72944e+13 3.94985e+07 12683.2 PRESSAVG: 53600 3.34269e+13 -2.73279e+08 1696.66 -4.69634e+13 7.70913e+07 -1234.54 3.72944e+13 3.94991e+07 13901.9 GPRESSAVG: 53600 3.34269e+13 -2.73279e+08 1691.06 -4.69634e+13 7.70913e+07 -1235.95 3.72944e+13 3.94991e+07 13902.8 ENERGY: 53600 7187.0618 13061.8019 5817.8726 98.3334 -31416.3892 99999999.9999 0.0000 0.0000 8233.1003 99999999.9999 293.9609 99999999.9999 99999999.9999 297.5950 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53650 3.34269e+13 -2.73279e+08 2013.06 -4.69634e+13 7.70913e+07 -1282.52 3.72944e+13 3.94996e+07 14324.5 GPRESSURE: 53650 3.34269e+13 -2.73279e+08 2060.13 -4.69634e+13 7.70913e+07 -1198.08 3.72944e+13 3.94996e+07 14269.7 PRESSAVG: 53650 3.34269e+13 -2.73279e+08 1926 -4.69634e+13 7.70915e+07 -1429.75 3.72944e+13 3.94987e+07 14627.5 GPRESSAVG: 53650 3.34269e+13 -2.73279e+08 1927.84 -4.69634e+13 7.70915e+07 -1423.13 3.72944e+13 3.94987e+07 14625.8 ENERGY: 53650 7190.9858 13020.8425 5823.6025 84.9180 -31396.4818 99999999.9999 0.0000 0.0000 8310.7600 99999999.9999 296.7337 99999999.9999 99999999.9999 297.3681 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53700 3.34269e+13 -2.73278e+08 1665.74 -4.69634e+13 7.70902e+07 -889.354 3.72944e+13 3.94974e+07 14730.2 GPRESSURE: 53700 3.34269e+13 -2.73278e+08 1667.56 -4.69634e+13 7.70903e+07 -941.902 3.72944e+13 3.94974e+07 14731.4 PRESSAVG: 53700 3.34269e+13 -2.73279e+08 1885.99 -4.69634e+13 7.70913e+07 -916.459 3.72944e+13 3.94996e+07 14146 GPRESSAVG: 53700 3.34269e+13 -2.73279e+08 1886.81 -4.69634e+13 7.70913e+07 -916.775 3.72944e+13 3.94996e+07 14144.3 ENERGY: 53700 7172.5421 12992.2195 5830.4510 95.7813 -31437.9285 99999999.9999 0.0000 0.0000 8321.5482 99999999.9999 297.1189 99999999.9999 99999999.9999 296.7989 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53750 3.34269e+13 -2.73278e+08 1197.38 -4.69634e+13 7.70912e+07 -1195.11 3.72944e+13 3.94982e+07 15016.2 GPRESSURE: 53750 3.34269e+13 -2.73278e+08 1203.27 -4.69634e+13 7.70911e+07 -1214.61 3.72944e+13 3.94981e+07 15037.3 PRESSAVG: 53750 3.34269e+13 -2.73278e+08 1833.27 -4.69634e+13 7.70913e+07 -1145.1 3.72944e+13 3.94988e+07 14276.4 GPRESSAVG: 53750 3.34269e+13 -2.73278e+08 1832.3 -4.69634e+13 7.70913e+07 -1151.88 3.72944e+13 3.94988e+07 14268.3 ENERGY: 53750 7205.0648 13036.3338 5840.0143 97.4408 -31372.9266 99999999.9999 0.0000 0.0000 8380.4081 99999999.9999 299.2205 99999999.9999 99999999.9999 298.8304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53800 3.34269e+13 -2.73279e+08 1936.23 -4.69634e+13 7.70916e+07 -793.12 3.72944e+13 3.94996e+07 14144 GPRESSURE: 53800 3.34269e+13 -2.73279e+08 1972.09 -4.69634e+13 7.70916e+07 -829.789 3.72944e+13 3.94998e+07 14197.3 PRESSAVG: 53800 3.34269e+13 -2.73279e+08 1736.61 -4.69634e+13 7.70914e+07 -1218.27 3.72944e+13 3.94997e+07 14000.8 GPRESSAVG: 53800 3.34269e+13 -2.73279e+08 1737.4 -4.69634e+13 7.70914e+07 -1214.41 3.72944e+13 3.94997e+07 14000.6 ENERGY: 53800 7189.7163 13073.3472 5823.4029 104.1731 -31379.5426 99999999.9999 0.0000 0.0000 8358.9481 99999999.9999 298.4542 99999999.9999 99999999.9999 300.3797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53850 3.34269e+13 -2.73279e+08 2126.73 -4.69634e+13 7.70912e+07 -1464.27 3.72944e+13 3.95008e+07 13786.1 GPRESSURE: 53850 3.34269e+13 -2.73279e+08 2080.64 -4.69634e+13 7.70913e+07 -1452.69 3.72944e+13 3.95008e+07 13785.5 PRESSAVG: 53850 3.34269e+13 -2.73279e+08 2153.1 -4.69634e+13 7.70916e+07 -1272.88 3.72944e+13 3.94993e+07 14610.4 GPRESSAVG: 53850 3.34269e+13 -2.73279e+08 2154.22 -4.69634e+13 7.70915e+07 -1271.77 3.72944e+13 3.94993e+07 14609.2 ENERGY: 53850 7199.8836 13015.9240 5817.1409 97.5158 -31384.9161 99999999.9999 0.0000 0.0000 8371.8594 99999999.9999 298.9152 99999999.9999 99999999.9999 298.8985 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53900 3.34269e+13 -2.73278e+08 2995.98 -4.69634e+13 7.7091e+07 -1600.38 3.72944e+13 3.95002e+07 14540.8 GPRESSURE: 53900 3.34269e+13 -2.73278e+08 3050.11 -4.69634e+13 7.70909e+07 -1589.91 3.72944e+13 3.95e+07 14564.4 PRESSAVG: 53900 3.34269e+13 -2.73279e+08 1752.29 -4.69634e+13 7.70913e+07 -1256.55 3.72944e+13 3.94991e+07 14298 GPRESSAVG: 53900 3.34269e+13 -2.73279e+08 1751.41 -4.69634e+13 7.70913e+07 -1260.2 3.72944e+13 3.94991e+07 14294.5 ENERGY: 53900 7118.1494 13051.1129 5807.5845 96.6445 -31365.5886 99999999.9999 0.0000 0.0000 8418.9421 99999999.9999 300.5963 99999999.9999 99999999.9999 299.2561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 53950 3.34269e+13 -2.73279e+08 2762.46 -4.69634e+13 7.70917e+07 -2070.67 3.72944e+13 3.95002e+07 13493.9 GPRESSURE: 53950 3.34269e+13 -2.73279e+08 2758.1 -4.69634e+13 7.70916e+07 -2082.22 3.72944e+13 3.95002e+07 13567.9 PRESSAVG: 53950 3.34269e+13 -2.73278e+08 2329.16 -4.69634e+13 7.70914e+07 -1294.85 3.72944e+13 3.94994e+07 14070.5 GPRESSAVG: 53950 3.34269e+13 -2.73278e+08 2325.7 -4.69634e+13 7.70914e+07 -1293.71 3.72944e+13 3.94994e+07 14069.9 ENERGY: 53950 7154.2172 13031.8216 5818.4877 92.4329 -31365.4633 99999999.9999 0.0000 0.0000 8383.8687 99999999.9999 299.3440 99999999.9999 99999999.9999 301.2781 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54000 3.34269e+13 -2.73278e+08 1933.76 -4.69634e+13 7.70918e+07 -1411.29 3.72944e+13 3.94981e+07 12580.4 GPRESSURE: 54000 3.34269e+13 -2.73278e+08 1943.57 -4.69634e+13 7.70918e+07 -1419.08 3.72944e+13 3.94981e+07 12559.9 PRESSAVG: 54000 3.34269e+13 -2.73278e+08 1969.98 -4.69634e+13 7.70916e+07 -1526.97 3.72944e+13 3.94989e+07 14641.2 GPRESSAVG: 54000 3.34269e+13 -2.73278e+08 1970.98 -4.69634e+13 7.70916e+07 -1527.24 3.72944e+13 3.94989e+07 14638.4 TIMING: 54000 CPU: 1833.22, 0.0330634/step Wall: 1833.22, 0.0330634/step, 1.8093 hours remaining, 70215 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 7246.8920 13012.9727 5808.6066 89.8622 -31426.2119 99999999.9999 0.0000 0.0000 8364.1231 99999999.9999 298.6390 99999999.9999 99999999.9999 300.1828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54050 3.34269e+13 -2.73279e+08 1287.74 -4.69634e+13 7.70917e+07 -1030.52 3.72944e+13 3.94984e+07 14288.4 GPRESSURE: 54050 3.34269e+13 -2.73278e+08 1381.36 -4.69634e+13 7.70917e+07 -994.896 3.72944e+13 3.94983e+07 14255.9 PRESSAVG: 54050 3.34269e+13 -2.73279e+08 1811.66 -4.69634e+13 7.70915e+07 -993.788 3.72944e+13 3.94993e+07 14346.7 GPRESSAVG: 54050 3.34269e+13 -2.73279e+08 1814.01 -4.69634e+13 7.70915e+07 -992.125 3.72944e+13 3.94993e+07 14338.4 ENERGY: 54050 7215.0115 12985.8787 5839.2699 82.7110 -31408.0898 99999999.9999 0.0000 0.0000 8321.9161 99999999.9999 297.1320 99999999.9999 99999999.9999 299.1298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54100 3.34269e+13 -2.73278e+08 1370.37 -4.69634e+13 7.70918e+07 -1131.86 3.72944e+13 3.94989e+07 14431.5 GPRESSURE: 54100 3.34269e+13 -2.73278e+08 1412.17 -4.69634e+13 7.70918e+07 -1080.05 3.72944e+13 3.94989e+07 14471.4 PRESSAVG: 54100 3.34269e+13 -2.73279e+08 1664.96 -4.69634e+13 7.70915e+07 -1192.2 3.72944e+13 3.9499e+07 13864.9 GPRESSAVG: 54100 3.34269e+13 -2.73279e+08 1663.53 -4.69634e+13 7.70915e+07 -1196.74 3.72944e+13 3.9499e+07 13860.7 ENERGY: 54100 7135.2840 13090.7348 5833.4626 102.3438 -31429.8701 99999999.9999 0.0000 0.0000 8418.7674 99999999.9999 300.5901 99999999.9999 99999999.9999 298.6109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54150 3.34269e+13 -2.73279e+08 1647.12 -4.69634e+13 7.70913e+07 -1636.18 3.72944e+13 3.94984e+07 15271.7 GPRESSURE: 54150 3.34269e+13 -2.73279e+08 1656.93 -4.69634e+13 7.70913e+07 -1573.2 3.72944e+13 3.94983e+07 15257.9 PRESSAVG: 54150 3.34269e+13 -2.73279e+08 1711.61 -4.69634e+13 7.70913e+07 -1203.19 3.72944e+13 3.94992e+07 14468.6 GPRESSAVG: 54150 3.34269e+13 -2.73279e+08 1710.61 -4.69634e+13 7.70913e+07 -1201.62 3.72944e+13 3.94992e+07 14465.2 ENERGY: 54150 7142.6979 12976.9288 5817.4421 88.5041 -31393.9896 99999999.9999 0.0000 0.0000 8470.1635 99999999.9999 302.4252 99999999.9999 99999999.9999 299.6851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54200 3.34269e+13 -2.73279e+08 2164.13 -4.69634e+13 7.70923e+07 -842.675 3.72944e+13 3.94985e+07 15346.4 GPRESSURE: 54200 3.34269e+13 -2.73279e+08 2170.88 -4.69634e+13 7.70922e+07 -944.37 3.72944e+13 3.94985e+07 15324.5 PRESSAVG: 54200 3.34269e+13 -2.73279e+08 2106.1 -4.69634e+13 7.70917e+07 -1194.57 3.72944e+13 3.94987e+07 14311.9 GPRESSAVG: 54200 3.34269e+13 -2.73279e+08 2107.39 -4.69634e+13 7.70917e+07 -1198.67 3.72944e+13 3.94987e+07 14304.9 ENERGY: 54200 7160.0235 13047.2331 5807.6132 104.8624 -31394.5595 99999999.9999 0.0000 0.0000 8342.0823 99999999.9999 297.8520 99999999.9999 99999999.9999 299.8718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54250 3.34269e+13 -2.73278e+08 2068.57 -4.69634e+13 7.70909e+07 -1286.95 3.72944e+13 3.9498e+07 13839 GPRESSURE: 54250 3.34269e+13 -2.73278e+08 2146.55 -4.69634e+13 7.70909e+07 -1272.02 3.72944e+13 3.9498e+07 13836.4 PRESSAVG: 54250 3.34269e+13 -2.73279e+08 2096.29 -4.69634e+13 7.70918e+07 -1380.93 3.72944e+13 3.94994e+07 14090.7 GPRESSAVG: 54250 3.34269e+13 -2.73279e+08 2097.76 -4.69634e+13 7.70918e+07 -1379.02 3.72944e+13 3.94994e+07 14089.3 ENERGY: 54250 7184.5857 12889.3852 5803.1749 90.7803 -31378.4529 99999999.9999 0.0000 0.0000 8491.9635 99999999.9999 303.2035 99999999.9999 99999999.9999 300.9896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54300 3.34269e+13 -2.73279e+08 1480.66 -4.69634e+13 7.7091e+07 -1114.81 3.72944e+13 3.94997e+07 14384.3 GPRESSURE: 54300 3.34269e+13 -2.73279e+08 1515.91 -4.69634e+13 7.70909e+07 -1135.4 3.72944e+13 3.94997e+07 14364.7 PRESSAVG: 54300 3.34269e+13 -2.73279e+08 1808.16 -4.69634e+13 7.70914e+07 -1185.67 3.72944e+13 3.94995e+07 14048.3 GPRESSAVG: 54300 3.34269e+13 -2.73279e+08 1806.37 -4.69634e+13 7.70914e+07 -1185.9 3.72944e+13 3.94995e+07 14043.4 ENERGY: 54300 7218.1325 12989.4692 5808.1768 95.1724 -31383.6796 99999999.9999 0.0000 0.0000 8391.9805 99999999.9999 299.6337 99999999.9999 99999999.9999 299.8636 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54350 3.34269e+13 -2.73279e+08 1772.64 -4.69634e+13 7.70915e+07 -1511.12 3.72944e+13 3.94999e+07 13660.7 GPRESSURE: 54350 3.34269e+13 -2.73279e+08 1773.83 -4.69634e+13 7.70916e+07 -1614.65 3.72944e+13 3.94998e+07 13615.8 PRESSAVG: 54350 3.34269e+13 -2.73278e+08 1739.32 -4.69634e+13 7.70912e+07 -1222.55 3.72944e+13 3.94991e+07 14154 GPRESSAVG: 54350 3.34269e+13 -2.73278e+08 1738.38 -4.69634e+13 7.70912e+07 -1226.1 3.72944e+13 3.94991e+07 14148.4 ENERGY: 54350 7219.6588 13009.8894 5851.3745 95.2648 -31379.2124 99999999.9999 0.0000 0.0000 8381.8711 99999999.9999 299.2727 99999999.9999 99999999.9999 299.5147 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54400 3.34269e+13 -2.73279e+08 2711.5 -4.69634e+13 7.70917e+07 -1301.57 3.72944e+13 3.94999e+07 15155.4 GPRESSURE: 54400 3.34269e+13 -2.73279e+08 2679.26 -4.69634e+13 7.70918e+07 -1278.06 3.72944e+13 3.94999e+07 15087.4 PRESSAVG: 54400 3.34269e+13 -2.73279e+08 1870.34 -4.69634e+13 7.70915e+07 -1313.95 3.72944e+13 3.94994e+07 14630.2 GPRESSAVG: 54400 3.34269e+13 -2.73279e+08 1870.61 -4.69634e+13 7.70915e+07 -1316.73 3.72944e+13 3.94994e+07 14626.5 ENERGY: 54400 7207.7629 13101.0924 5822.1046 103.5279 -31380.3050 99999999.9999 0.0000 0.0000 8346.2139 99999999.9999 297.9996 99999999.9999 99999999.9999 299.8810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54450 3.34269e+13 -2.73278e+08 1746.73 -4.69634e+13 7.70918e+07 -1718.14 3.72944e+13 3.95004e+07 14366.9 GPRESSURE: 54450 3.34269e+13 -2.73278e+08 1720.29 -4.69634e+13 7.70918e+07 -1631.65 3.72944e+13 3.95004e+07 14363 PRESSAVG: 54450 3.34269e+13 -2.73278e+08 2240.53 -4.69634e+13 7.70916e+07 -1303.46 3.72944e+13 3.94996e+07 14176.1 GPRESSAVG: 54450 3.34269e+13 -2.73278e+08 2238.04 -4.69634e+13 7.70916e+07 -1299.36 3.72944e+13 3.94996e+07 14173.5 ENERGY: 54450 7213.6091 13155.8434 5822.9934 91.9171 -31408.8379 99999999.9999 0.0000 0.0000 8302.2557 99999999.9999 296.4300 99999999.9999 99999999.9999 300.2652 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54500 3.34269e+13 -2.73279e+08 2450.77 -4.69634e+13 7.70916e+07 -978.389 3.72944e+13 3.94992e+07 13775.5 GPRESSURE: 54500 3.34269e+13 -2.73279e+08 2435.67 -4.69634e+13 7.70917e+07 -1032.67 3.72944e+13 3.94993e+07 13781.6 PRESSAVG: 54500 3.34269e+13 -2.73279e+08 1665.72 -4.69634e+13 7.70914e+07 -1168.72 3.72944e+13 3.94991e+07 14194.1 GPRESSAVG: 54500 3.34269e+13 -2.73279e+08 1663.32 -4.69634e+13 7.70914e+07 -1162.78 3.72944e+13 3.94991e+07 14193.6 TIMING: 54500 CPU: 1849.76, 0.0330852/step Wall: 1849.76, 0.0330852/step, 1.8059 hours remaining, 70111 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54500 7205.4535 13051.6938 5802.3399 98.2446 -31413.9379 99999999.9999 0.0000 0.0000 8406.2629 99999999.9999 300.1436 99999999.9999 99999999.9999 301.4735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54550 3.34269e+13 -2.73279e+08 2045.77 -4.69634e+13 7.70913e+07 -1064.15 3.72944e+13 3.94986e+07 14262.2 GPRESSURE: 54550 3.34269e+13 -2.73279e+08 2029.75 -4.69634e+13 7.70914e+07 -1034.24 3.72944e+13 3.94986e+07 14225.7 PRESSAVG: 54550 3.34269e+13 -2.73279e+08 2307.16 -4.69634e+13 7.70916e+07 -1379.82 3.72944e+13 3.94989e+07 14298.5 GPRESSAVG: 54550 3.34269e+13 -2.73279e+08 2305.6 -4.69634e+13 7.70916e+07 -1387.22 3.72944e+13 3.94989e+07 14292.3 ENERGY: 54550 7178.5269 13035.5014 5790.8577 88.5974 -31398.3275 99999999.9999 0.0000 0.0000 8406.2422 99999999.9999 300.1429 99999999.9999 99999999.9999 301.3491 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54600 3.34269e+13 -2.73279e+08 2527.52 -4.69634e+13 7.70908e+07 -838.453 3.72944e+13 3.94993e+07 14612.2 GPRESSURE: 54600 3.34269e+13 -2.73279e+08 2468.25 -4.69634e+13 7.70909e+07 -843.227 3.72944e+13 3.94993e+07 14553.2 PRESSAVG: 54600 3.34269e+13 -2.73279e+08 1826.76 -4.69634e+13 7.70916e+07 -1144.29 3.72944e+13 3.94993e+07 14217.3 GPRESSAVG: 54600 3.34269e+13 -2.73279e+08 1829.21 -4.69634e+13 7.70916e+07 -1142.49 3.72944e+13 3.94993e+07 14217.2 ENERGY: 54600 7141.7218 13035.9711 5859.7219 95.9474 -31407.0201 99999999.9999 0.0000 0.0000 8420.3557 99999999.9999 300.6468 99999999.9999 99999999.9999 300.7358 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54650 3.34269e+13 -2.73279e+08 1906.78 -4.69634e+13 7.70912e+07 -1344.52 3.72944e+13 3.94975e+07 14200.7 GPRESSURE: 54650 3.34269e+13 -2.73279e+08 1955.26 -4.69634e+13 7.70913e+07 -1416.15 3.72944e+13 3.94976e+07 14140.8 PRESSAVG: 54650 3.34269e+13 -2.73279e+08 1953.3 -4.69634e+13 7.70912e+07 -1150.91 3.72944e+13 3.94992e+07 14228.3 GPRESSAVG: 54650 3.34269e+13 -2.73279e+08 1954.42 -4.69634e+13 7.70912e+07 -1147.15 3.72944e+13 3.94992e+07 14223.4 ENERGY: 54650 7180.4806 13020.4885 5901.1497 95.6400 -31405.0810 99999999.9999 0.0000 0.0000 8357.3870 99999999.9999 298.3985 99999999.9999 99999999.9999 299.5350 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54700 3.34269e+13 -2.73279e+08 2169.29 -4.69634e+13 7.70917e+07 -852.438 3.72944e+13 3.94991e+07 13829.4 GPRESSURE: 54700 3.34269e+13 -2.73279e+08 2167.44 -4.69634e+13 7.70916e+07 -835.444 3.72944e+13 3.94991e+07 13835.1 PRESSAVG: 54700 3.34269e+13 -2.73279e+08 1875.35 -4.69634e+13 7.70915e+07 -1130.51 3.72944e+13 3.94991e+07 14254.1 GPRESSAVG: 54700 3.34269e+13 -2.73279e+08 1874.27 -4.69634e+13 7.70915e+07 -1133.4 3.72944e+13 3.94991e+07 14251.6 ENERGY: 54700 7160.5160 13134.5753 5855.4036 83.0812 -31406.6865 99999999.9999 0.0000 0.0000 8416.6347 99999999.9999 300.5139 99999999.9999 99999999.9999 299.9694 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54750 3.34269e+13 -2.73278e+08 2537.41 -4.69634e+13 7.70918e+07 -2300.89 3.72944e+13 3.95006e+07 15076.1 GPRESSURE: 54750 3.34269e+13 -2.73278e+08 2538.64 -4.69634e+13 7.70918e+07 -2265.36 3.72944e+13 3.95007e+07 14900.8 PRESSAVG: 54750 3.34269e+13 -2.73279e+08 2117.87 -4.69634e+13 7.70916e+07 -1442.01 3.72944e+13 3.94995e+07 14653.5 GPRESSAVG: 54750 3.34269e+13 -2.73279e+08 2117.04 -4.69634e+13 7.70916e+07 -1442.25 3.72944e+13 3.94994e+07 14650.6 ENERGY: 54750 7181.7370 13125.0228 5813.1139 92.6815 -31383.3251 99999999.9999 0.0000 0.0000 8365.6342 99999999.9999 298.6930 99999999.9999 99999999.9999 300.7371 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54800 3.34269e+13 -2.73278e+08 1917.87 -4.69634e+13 7.70922e+07 -828.886 3.72944e+13 3.95e+07 13181.6 GPRESSURE: 54800 3.34269e+13 -2.73278e+08 1883.6 -4.69634e+13 7.70923e+07 -775.498 3.72944e+13 3.95002e+07 13183 PRESSAVG: 54800 3.34269e+13 -2.73279e+08 1896.06 -4.69634e+13 7.70919e+07 -1297.74 3.72944e+13 3.9499e+07 14458.8 GPRESSAVG: 54800 3.34269e+13 -2.73279e+08 1893.98 -4.69634e+13 7.70919e+07 -1297.13 3.72944e+13 3.9499e+07 14455.4 ENERGY: 54800 7170.0679 13053.9303 5879.3054 99.3983 -31373.0398 99999999.9999 0.0000 0.0000 8318.2308 99999999.9999 297.0004 99999999.9999 99999999.9999 299.4004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54850 3.34269e+13 -2.73278e+08 2289.67 -4.69634e+13 7.70916e+07 -1308.05 3.72944e+13 3.95002e+07 14476.3 GPRESSURE: 54850 3.34269e+13 -2.73279e+08 2282.6 -4.69634e+13 7.70916e+07 -1361.64 3.72944e+13 3.95002e+07 14522.9 PRESSAVG: 54850 3.34269e+13 -2.73279e+08 1705.33 -4.69634e+13 7.70913e+07 -1409.72 3.72944e+13 3.94992e+07 14372.1 GPRESSAVG: 54850 3.34269e+13 -2.73279e+08 1708.04 -4.69634e+13 7.70913e+07 -1409.15 3.72944e+13 3.94992e+07 14367.5 ENERGY: 54850 7224.5169 13010.8657 5774.8676 95.0469 -31399.6498 99999999.9999 0.0000 0.0000 8511.8216 99999999.9999 303.9125 99999999.9999 99999999.9999 299.9779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54900 3.34269e+13 -2.73278e+08 1444.43 -4.69634e+13 7.70914e+07 -782.112 3.72944e+13 3.94994e+07 15006.8 GPRESSURE: 54900 3.34269e+13 -2.73278e+08 1412 -4.69634e+13 7.70914e+07 -833.071 3.72944e+13 3.94994e+07 14969 PRESSAVG: 54900 3.34269e+13 -2.73279e+08 2238.38 -4.69634e+13 7.70911e+07 -1349.02 3.72944e+13 3.94999e+07 14430.4 GPRESSAVG: 54900 3.34269e+13 -2.73279e+08 2234.8 -4.69634e+13 7.70911e+07 -1347.64 3.72944e+13 3.94999e+07 14428 ENERGY: 54900 7140.0005 12949.1554 5850.1534 88.9067 -31418.4965 99999999.9999 0.0000 0.0000 8488.2601 99999999.9999 303.0713 99999999.9999 99999999.9999 300.4812 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 54950 3.34269e+13 -2.73279e+08 2091.54 -4.69634e+13 7.70914e+07 -887.206 3.72944e+13 3.94974e+07 13742.7 GPRESSURE: 54950 3.34269e+13 -2.73279e+08 2072.86 -4.69634e+13 7.70913e+07 -898.72 3.72944e+13 3.94974e+07 13770 PRESSAVG: 54950 3.34269e+13 -2.73279e+08 1837.02 -4.69634e+13 7.70917e+07 -973.866 3.72944e+13 3.94992e+07 13958 GPRESSAVG: 54950 3.34269e+13 -2.73279e+08 1834.22 -4.69634e+13 7.70917e+07 -974.916 3.72944e+13 3.94992e+07 13955.7 ENERGY: 54950 7213.6700 13018.8443 5855.2242 91.3142 -31406.8303 99999999.9999 0.0000 0.0000 8338.5212 99999999.9999 297.7249 99999999.9999 99999999.9999 299.2640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55000 3.34269e+13 -2.73279e+08 2373.09 -4.69634e+13 7.70913e+07 -924.556 3.72944e+13 3.94989e+07 16182.7 GPRESSURE: 55000 3.34269e+13 -2.73279e+08 2354.67 -4.69634e+13 7.70913e+07 -995.078 3.72944e+13 3.94989e+07 16199.7 PRESSAVG: 55000 3.34269e+13 -2.73279e+08 2313.4 -4.69634e+13 7.70917e+07 -1379.59 3.72944e+13 3.94991e+07 14565.2 GPRESSAVG: 55000 3.34269e+13 -2.73279e+08 2318.33 -4.69634e+13 7.70917e+07 -1382.23 3.72944e+13 3.94991e+07 14562.4 TIMING: 55000 CPU: 1866.25, 0.0329787/step Wall: 1866.25, 0.0329787/step, 1.79551 hours remaining, 70140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 7177.6650 13025.3015 5829.0438 90.1476 -31395.1843 99999999.9999 0.0000 0.0000 8490.9248 99999999.9999 303.1664 99999999.9999 99999999.9999 299.6420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 55050 3.34269e+13 -2.73278e+08 1699.22 -4.69634e+13 7.70925e+07 -1796.33 3.72944e+13 3.95002e+07 15041.8 GPRESSURE: 55050 3.34269e+13 -2.73278e+08 1725.81 -4.69634e+13 7.70925e+07 -1773.75 3.72944e+13 3.95001e+07 15007.8 PRESSAVG: 55050 3.34269e+13 -2.73278e+08 1592.9 -4.69634e+13 7.70917e+07 -1424.82 3.72944e+13 3.94985e+07 14301.7 GPRESSAVG: 55050 3.34269e+13 -2.73278e+08 1590.56 -4.69634e+13 7.70917e+07 -1425.78 3.72944e+13 3.94985e+07 14299 ENERGY: 55050 7241.7547 13085.3797 5856.6487 95.7335 -31399.3756 99999999.9999 0.0000 0.0000 8441.3537 99999999.9999 301.3965 99999999.9999 99999999.9999 301.0424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55100 3.34269e+13 -2.73279e+08 1694.05 -4.69634e+13 7.70914e+07 35.2046 3.72944e+13 3.94985e+07 13881.9 GPRESSURE: 55100 3.34269e+13 -2.73279e+08 1670.79 -4.69634e+13 7.70914e+07 -8.33195 3.72944e+13 3.94986e+07 13883.2 PRESSAVG: 55100 3.34269e+13 -2.73278e+08 1926.05 -4.69634e+13 7.70916e+07 -1142.58 3.72944e+13 3.94992e+07 14421.5 GPRESSAVG: 55100 3.34269e+13 -2.73278e+08 1928.57 -4.69634e+13 7.70916e+07 -1139.39 3.72944e+13 3.94992e+07 14416.1 ENERGY: 55100 7260.0246 13088.3159 5830.9827 102.7140 -31418.3619 99999999.9999 0.0000 0.0000 8361.0163 99999999.9999 298.5281 99999999.9999 99999999.9999 301.0952 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55150 3.34269e+13 -2.73278e+08 1485.47 -4.69634e+13 7.70918e+07 -692.095 3.72944e+13 3.94983e+07 14279.9 GPRESSURE: 55150 3.34269e+13 -2.73278e+08 1504.47 -4.69634e+13 7.70918e+07 -696.845 3.72944e+13 3.94983e+07 14276.7 PRESSAVG: 55150 3.34269e+13 -2.73279e+08 1790.9 -4.69634e+13 7.70914e+07 -1147.37 3.72944e+13 3.94986e+07 14051.4 GPRESSAVG: 55150 3.34269e+13 -2.73279e+08 1787.2 -4.69634e+13 7.70914e+07 -1146.82 3.72944e+13 3.94986e+07 14049.2 ENERGY: 55150 7215.7956 13133.4173 5839.6322 95.7583 -31391.3947 99999999.9999 0.0000 0.0000 8445.8028 99999999.9999 301.5554 99999999.9999 99999999.9999 302.3269 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55200 3.34269e+13 -2.73279e+08 2349.08 -4.69634e+13 7.70912e+07 -912.626 3.72944e+13 3.94996e+07 13770.5 GPRESSURE: 55200 3.34269e+13 -2.73279e+08 2328.89 -4.69634e+13 7.70913e+07 -969.71 3.72944e+13 3.94996e+07 13769.4 PRESSAVG: 55200 3.34269e+13 -2.73279e+08 1788.09 -4.69634e+13 7.70916e+07 -1203.67 3.72944e+13 3.94993e+07 13918.3 GPRESSAVG: 55200 3.34269e+13 -2.73279e+08 1789.56 -4.69634e+13 7.70916e+07 -1202.31 3.72944e+13 3.94994e+07 13912.6 ENERGY: 55200 7153.7637 13160.6546 5867.4293 92.0156 -31390.9514 99999999.9999 0.0000 0.0000 8389.8282 99999999.9999 299.5568 99999999.9999 99999999.9999 302.0482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55250 3.34269e+13 -2.73279e+08 1914.56 -4.69634e+13 7.7091e+07 -1060.42 3.72944e+13 3.94993e+07 14666.8 GPRESSURE: 55250 3.34269e+13 -2.73279e+08 1910.18 -4.69634e+13 7.7091e+07 -1017.95 3.72944e+13 3.94994e+07 14724.2 PRESSAVG: 55250 3.34269e+13 -2.73279e+08 2094.85 -4.69634e+13 7.70917e+07 -1314.55 3.72944e+13 3.94989e+07 14639 GPRESSAVG: 55250 3.34269e+13 -2.73279e+08 2090.96 -4.69634e+13 7.70917e+07 -1314.24 3.72944e+13 3.94989e+07 14637.4 ENERGY: 55250 7176.6104 13069.2254 5870.7908 92.3866 -31385.6572 99999999.9999 0.0000 0.0000 8511.7444 99999999.9999 303.9098 99999999.9999 99999999.9999 301.7416 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55300 3.34269e+13 -2.73279e+08 1890.29 -4.69634e+13 7.70921e+07 -1303.01 3.72944e+13 3.95e+07 14930.4 GPRESSURE: 55300 3.34269e+13 -2.73279e+08 1782.89 -4.69634e+13 7.70921e+07 -1331.04 3.72944e+13 3.95001e+07 14924 PRESSAVG: 55300 3.34269e+13 -2.73279e+08 1835.59 -4.69634e+13 7.70913e+07 -1191.63 3.72944e+13 3.94995e+07 14308.7 GPRESSAVG: 55300 3.34269e+13 -2.73279e+08 1839.34 -4.69634e+13 7.70913e+07 -1192.98 3.72944e+13 3.94995e+07 14305.8 ENERGY: 55300 7241.2347 13084.9905 5805.3919 93.3715 -31373.1794 99999999.9999 0.0000 0.0000 8412.6692 99999999.9999 300.3723 99999999.9999 99999999.9999 301.6650 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55350 3.34269e+13 -2.73278e+08 1788.29 -4.69634e+13 7.70928e+07 -1189.61 3.72944e+13 3.94989e+07 13802.4 GPRESSURE: 55350 3.34269e+13 -2.73278e+08 1790.22 -4.69634e+13 7.70929e+07 -1220.42 3.72944e+13 3.94989e+07 13792.9 PRESSAVG: 55350 3.34269e+13 -2.73278e+08 1820.63 -4.69634e+13 7.70916e+07 -1259.44 3.72944e+13 3.94994e+07 14547.9 GPRESSAVG: 55350 3.34269e+13 -2.73278e+08 1817.27 -4.69634e+13 7.70916e+07 -1257.86 3.72944e+13 3.94994e+07 14547.1 ENERGY: 55350 7216.5339 13080.8450 5809.4434 90.3416 -31377.7338 99999999.9999 0.0000 0.0000 8432.5455 99999999.9999 301.0820 99999999.9999 99999999.9999 301.2019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55400 3.34269e+13 -2.73278e+08 2606.73 -4.69634e+13 7.70924e+07 -1747.28 3.72944e+13 3.94983e+07 14415.5 GPRESSURE: 55400 3.34269e+13 -2.73278e+08 2558.45 -4.69634e+13 7.70924e+07 -1733.14 3.72944e+13 3.94982e+07 14334.4 PRESSAVG: 55400 3.34269e+13 -2.73279e+08 2112.69 -4.69634e+13 7.70919e+07 -1390.63 3.72944e+13 3.94993e+07 14246.1 GPRESSAVG: 55400 3.34269e+13 -2.73279e+08 2113.5 -4.69634e+13 7.70919e+07 -1391.75 3.72944e+13 3.94993e+07 14240.3 ENERGY: 55400 7234.4622 13029.3287 5818.9251 85.4012 -31406.3171 99999999.9999 0.0000 0.0000 8412.9794 99999999.9999 300.3834 99999999.9999 99999999.9999 301.1067 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55450 3.34269e+13 -2.73278e+08 1453.56 -4.69634e+13 7.70922e+07 -1821.68 3.72944e+13 3.94997e+07 14900.7 GPRESSURE: 55450 3.34269e+13 -2.73278e+08 1478.59 -4.69634e+13 7.70921e+07 -1804 3.72944e+13 3.94998e+07 14891.3 PRESSAVG: 55450 3.34269e+13 -2.73278e+08 1782.4 -4.69634e+13 7.7091e+07 -1357.33 3.72944e+13 3.94996e+07 14200.2 GPRESSAVG: 55450 3.34269e+13 -2.73278e+08 1784.59 -4.69634e+13 7.7091e+07 -1349.88 3.72944e+13 3.94996e+07 14198.3 ENERGY: 55450 7183.0861 13065.7519 5823.4409 95.1849 -31361.4723 99999999.9999 0.0000 0.0000 8449.5402 99999999.9999 301.6888 99999999.9999 99999999.9999 299.7998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55500 3.34269e+13 -2.73278e+08 1525.37 -4.69634e+13 7.70913e+07 -1254.93 3.72944e+13 3.94989e+07 14807.3 GPRESSURE: 55500 3.34269e+13 -2.73278e+08 1534.33 -4.69634e+13 7.70914e+07 -1279.63 3.72944e+13 3.94989e+07 14740.7 PRESSAVG: 55500 3.34269e+13 -2.73279e+08 1710.48 -4.69634e+13 7.70914e+07 -1242.05 3.72944e+13 3.94993e+07 14422.5 GPRESSAVG: 55500 3.34269e+13 -2.73279e+08 1708.19 -4.69634e+13 7.70914e+07 -1247.99 3.72944e+13 3.94993e+07 14418.5 TIMING: 55500 CPU: 1882.77, 0.0330393/step Wall: 1882.77, 0.0330393/step, 1.79422 hours remaining, 70107 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55500 7185.1484 13121.9754 5805.4764 85.6490 -31430.3248 99999999.9999 0.0000 0.0000 8392.7135 99999999.9999 299.6598 99999999.9999 99999999.9999 301.3501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55550 3.34269e+13 -2.73279e+08 1754.46 -4.69634e+13 7.70914e+07 -1095.33 3.72944e+13 3.94993e+07 13955.2 GPRESSURE: 55550 3.34269e+13 -2.73279e+08 1735.76 -4.69634e+13 7.70914e+07 -1100.79 3.72944e+13 3.94992e+07 13922 PRESSAVG: 55550 3.34269e+13 -2.73279e+08 1867.31 -4.69634e+13 7.70916e+07 -1453.88 3.72944e+13 3.9499e+07 14174.8 GPRESSAVG: 55550 3.34269e+13 -2.73279e+08 1869.17 -4.69634e+13 7.70916e+07 -1451.32 3.72944e+13 3.9499e+07 14175 ENERGY: 55550 7210.0399 13110.0851 5842.5017 90.5202 -31386.6313 99999999.9999 0.0000 0.0000 8411.5684 99999999.9999 300.3330 99999999.9999 99999999.9999 299.8658 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55600 3.34269e+13 -2.73279e+08 1985.09 -4.69634e+13 7.70907e+07 -836.113 3.72944e+13 3.95002e+07 15308 GPRESSURE: 55600 3.34269e+13 -2.73279e+08 2027.95 -4.69634e+13 7.70907e+07 -896.289 3.72944e+13 3.95003e+07 15296.5 PRESSAVG: 55600 3.34269e+13 -2.73279e+08 2043.51 -4.69634e+13 7.70916e+07 -1397.51 3.72944e+13 3.94995e+07 14270.5 GPRESSAVG: 55600 3.34269e+13 -2.73279e+08 2042.88 -4.69634e+13 7.70916e+07 -1402.06 3.72944e+13 3.94995e+07 14264 ENERGY: 55600 7141.6700 13005.9702 5847.6658 99.7287 -31343.9624 99999999.9999 0.0000 0.0000 8431.7121 99999999.9999 301.0523 99999999.9999 99999999.9999 300.4853 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55650 3.34269e+13 -2.73279e+08 2202.98 -4.69634e+13 7.70905e+07 -1631.99 3.72944e+13 3.94995e+07 13243.1 GPRESSURE: 55650 3.34269e+13 -2.73279e+08 2229.88 -4.69634e+13 7.70905e+07 -1672.79 3.72944e+13 3.94995e+07 13286.6 PRESSAVG: 55650 3.34269e+13 -2.73279e+08 2049.16 -4.69634e+13 7.70914e+07 -1105.43 3.72944e+13 3.94989e+07 14344.8 GPRESSAVG: 55650 3.34269e+13 -2.73279e+08 2048.6 -4.69634e+13 7.70914e+07 -1104.62 3.72944e+13 3.94989e+07 14343 ENERGY: 55650 7167.9116 13021.0394 5834.6008 106.3599 -31368.1262 99999999.9999 0.0000 0.0000 8453.7226 99999999.9999 301.8381 99999999.9999 99999999.9999 299.8886 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55700 3.34269e+13 -2.73279e+08 1096.51 -4.69634e+13 7.70916e+07 -959.758 3.72944e+13 3.94973e+07 14301.1 GPRESSURE: 55700 3.34269e+13 -2.73279e+08 1067.97 -4.69634e+13 7.70916e+07 -943.657 3.72944e+13 3.94974e+07 14255 PRESSAVG: 55700 3.34269e+13 -2.73279e+08 1851.95 -4.69634e+13 7.70918e+07 -1367.18 3.72944e+13 3.94995e+07 13921 GPRESSAVG: 55700 3.34269e+13 -2.73279e+08 1848.72 -4.69634e+13 7.70918e+07 -1367.36 3.72944e+13 3.94995e+07 13915.5 ENERGY: 55700 7215.2983 13098.6076 5822.1568 96.5257 -31405.9418 99999999.9999 0.0000 0.0000 8410.3450 99999999.9999 300.2894 99999999.9999 99999999.9999 301.0117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55750 3.34269e+13 -2.73278e+08 1795.55 -4.69634e+13 7.70917e+07 -1265.33 3.72944e+13 3.94995e+07 13773.5 GPRESSURE: 55750 3.34269e+13 -2.73278e+08 1822.98 -4.69634e+13 7.70917e+07 -1289.79 3.72944e+13 3.94995e+07 13751.1 PRESSAVG: 55750 3.34269e+13 -2.73278e+08 1648.42 -4.69634e+13 7.70915e+07 -928.973 3.72944e+13 3.94991e+07 14286.9 GPRESSAVG: 55750 3.34269e+13 -2.73278e+08 1653.87 -4.69634e+13 7.70915e+07 -925.525 3.72944e+13 3.94991e+07 14282.5 ENERGY: 55750 7165.5917 12934.9168 5865.3922 104.4892 -31377.0676 99999999.9999 0.0000 0.0000 8406.9870 99999999.9999 300.1695 99999999.9999 99999999.9999 299.2775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55800 3.34269e+13 -2.73278e+08 2489.83 -4.69634e+13 7.70919e+07 -1160.18 3.72944e+13 3.9499e+07 14027.9 GPRESSURE: 55800 3.34269e+13 -2.73278e+08 2506.64 -4.69634e+13 7.70919e+07 -1099.24 3.72944e+13 3.94989e+07 14021 PRESSAVG: 55800 3.34269e+13 -2.73278e+08 2163.17 -4.69634e+13 7.70909e+07 -1211.58 3.72944e+13 3.94992e+07 14326.5 GPRESSAVG: 55800 3.34269e+13 -2.73278e+08 2162.42 -4.69634e+13 7.70909e+07 -1212.03 3.72944e+13 3.94992e+07 14326.6 ENERGY: 55800 7179.6965 12984.7377 5834.7615 88.9912 -31429.7424 99999999.9999 0.0000 0.0000 8466.3043 99999999.9999 302.2874 99999999.9999 99999999.9999 299.5946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55850 3.34269e+13 -2.7328e+08 2138.67 -4.69634e+13 7.70916e+07 -1300.84 3.72944e+13 3.94993e+07 13247.3 GPRESSURE: 55850 3.34269e+13 -2.7328e+08 2080.21 -4.69634e+13 7.70916e+07 -1348.97 3.72944e+13 3.94993e+07 13233.5 PRESSAVG: 55850 3.34269e+13 -2.73279e+08 2095.71 -4.69634e+13 7.70918e+07 -1281.01 3.72944e+13 3.9499e+07 14090.3 GPRESSAVG: 55850 3.34269e+13 -2.73279e+08 2091.54 -4.69634e+13 7.70918e+07 -1280.96 3.72944e+13 3.9499e+07 14083.5 ENERGY: 55850 7183.7078 13004.1154 5808.2445 86.8260 -31419.1518 99999999.9999 0.0000 0.0000 8494.4834 99999999.9999 303.2935 99999999.9999 99999999.9999 301.1127 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55900 3.34269e+13 -2.73279e+08 1089.82 -4.69634e+13 7.70915e+07 -1792.12 3.72944e+13 3.94981e+07 14704.1 GPRESSURE: 55900 3.34269e+13 -2.73279e+08 1094.03 -4.69634e+13 7.70915e+07 -1734.59 3.72944e+13 3.94981e+07 14687.1 PRESSAVG: 55900 3.34269e+13 -2.73278e+08 1876.21 -4.69634e+13 7.70914e+07 -1069.86 3.72944e+13 3.94994e+07 14250.9 GPRESSAVG: 55900 3.34269e+13 -2.73278e+08 1881.04 -4.69634e+13 7.70914e+07 -1071.03 3.72944e+13 3.94994e+07 14248.5 ENERGY: 55900 7128.3977 13146.1779 5834.8149 88.6528 -31418.9679 99999999.9999 0.0000 0.0000 8406.8243 99999999.9999 300.1636 99999999.9999 99999999.9999 301.4805 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 55950 3.34269e+13 -2.73278e+08 2649.62 -4.69634e+13 7.70902e+07 -1752.29 3.72944e+13 3.94984e+07 12717.4 GPRESSURE: 55950 3.34269e+13 -2.73278e+08 2662.14 -4.69634e+13 7.70902e+07 -1684.97 3.72944e+13 3.94985e+07 12717.7 PRESSAVG: 55950 3.34269e+13 -2.73278e+08 1648.92 -4.69634e+13 7.70917e+07 -1502.9 3.72944e+13 3.94994e+07 14047.1 GPRESSAVG: 55950 3.34269e+13 -2.73278e+08 1646.2 -4.69634e+13 7.70917e+07 -1503.27 3.72944e+13 3.94994e+07 14043.1 ENERGY: 55950 7136.2343 13071.6452 5838.5016 84.9222 -31389.0725 99999999.9999 0.0000 0.0000 8434.9087 99999999.9999 301.1664 99999999.9999 99999999.9999 301.1869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56000 3.34269e+13 -2.73279e+08 2021.59 -4.69634e+13 7.70915e+07 -1205.4 3.72944e+13 3.94988e+07 14765 GPRESSURE: 56000 3.34269e+13 -2.73279e+08 1989.89 -4.69634e+13 7.70915e+07 -1244.19 3.72944e+13 3.94988e+07 14727.5 PRESSAVG: 56000 3.34269e+13 -2.73279e+08 2090.81 -4.69634e+13 7.70916e+07 -1392.63 3.72944e+13 3.94983e+07 14325.5 GPRESSAVG: 56000 3.34269e+13 -2.73279e+08 2088.79 -4.69634e+13 7.70916e+07 -1392.47 3.72944e+13 3.94983e+07 14320.3 TIMING: 56000 CPU: 1899.26, 0.0329905/step Wall: 1899.26, 0.0329905/step, 1.78698 hours remaining, 70232 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56000 7220.8191 13090.3609 5858.3321 93.7262 -31405.2064 99999999.9999 0.0000 0.0000 8372.6757 99999999.9999 298.9444 99999999.9999 99999999.9999 301.2565 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56050 3.34269e+13 -2.73279e+08 2502.6 -4.69634e+13 7.70924e+07 -670.338 3.72944e+13 3.9499e+07 14549.6 GPRESSURE: 56050 3.34269e+13 -2.73279e+08 2448.57 -4.69634e+13 7.70925e+07 -660.45 3.72944e+13 3.94989e+07 14520.2 PRESSAVG: 56050 3.34269e+13 -2.73279e+08 1665.81 -4.69634e+13 7.70915e+07 -1236.06 3.72944e+13 3.94994e+07 14236 GPRESSAVG: 56050 3.34269e+13 -2.73279e+08 1672.37 -4.69634e+13 7.70915e+07 -1234.72 3.72944e+13 3.94994e+07 14230.4 ENERGY: 56050 7193.8878 13120.1865 5845.8105 99.5202 -31399.6538 99999999.9999 0.0000 0.0000 8434.0240 99999999.9999 301.1348 99999999.9999 99999999.9999 301.8855 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56100 3.34269e+13 -2.73279e+08 1987.96 -4.69634e+13 7.70918e+07 -1536.5 3.72944e+13 3.94984e+07 14616.7 GPRESSURE: 56100 3.34269e+13 -2.73279e+08 1978.72 -4.69634e+13 7.70918e+07 -1492.07 3.72944e+13 3.94984e+07 14646.5 PRESSAVG: 56100 3.34269e+13 -2.73279e+08 2231.39 -4.69634e+13 7.70913e+07 -1186.96 3.72944e+13 3.94991e+07 14473.5 GPRESSAVG: 56100 3.34269e+13 -2.73279e+08 2227.74 -4.69634e+13 7.70913e+07 -1187.28 3.72944e+13 3.94991e+07 14471.7 ENERGY: 56100 7219.8111 13076.0501 5871.3259 99.3820 -31415.7988 99999999.9999 0.0000 0.0000 8490.4640 99999999.9999 303.1500 99999999.9999 99999999.9999 304.0344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56150 3.34269e+13 -2.73279e+08 1986.27 -4.69634e+13 7.70921e+07 -1822.05 3.72944e+13 3.95002e+07 14305.8 GPRESSURE: 56150 3.34269e+13 -2.73279e+08 1969.41 -4.69634e+13 7.7092e+07 -1804.65 3.72944e+13 3.95003e+07 14363.3 PRESSAVG: 56150 3.34269e+13 -2.73278e+08 1924.19 -4.69634e+13 7.70916e+07 -1225.88 3.72944e+13 3.94994e+07 14320.5 GPRESSAVG: 56150 3.34269e+13 -2.73278e+08 1924.52 -4.69634e+13 7.70916e+07 -1225.45 3.72944e+13 3.94994e+07 14318.8 ENERGY: 56150 7143.0232 12991.1656 5842.0219 90.9611 -31445.9712 99999999.9999 0.0000 0.0000 8658.1757 99999999.9999 309.1381 99999999.9999 99999999.9999 303.8205 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56200 3.34269e+13 -2.73279e+08 1935.4 -4.69634e+13 7.7092e+07 -1273.47 3.72944e+13 3.95015e+07 13222.7 GPRESSURE: 56200 3.34269e+13 -2.73279e+08 1916.74 -4.69634e+13 7.70921e+07 -1307.75 3.72944e+13 3.95015e+07 13219.1 PRESSAVG: 56200 3.34269e+13 -2.73279e+08 1857.87 -4.69634e+13 7.70913e+07 -1402.98 3.72944e+13 3.94999e+07 13892.1 GPRESSAVG: 56200 3.34269e+13 -2.73279e+08 1856.09 -4.69634e+13 7.70913e+07 -1404.45 3.72944e+13 3.94999e+07 13888.9 ENERGY: 56200 7233.7659 13075.2173 5816.4548 91.5362 -31408.4925 99999999.9999 0.0000 0.0000 8436.3233 99999999.9999 301.2169 99999999.9999 99999999.9999 303.2645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56250 3.34269e+13 -2.73279e+08 1859.39 -4.69634e+13 7.70914e+07 -1039.16 3.72944e+13 3.94987e+07 14110.8 GPRESSURE: 56250 3.34269e+13 -2.73279e+08 1882.97 -4.69634e+13 7.70913e+07 -1050.79 3.72944e+13 3.94988e+07 14159.8 PRESSAVG: 56250 3.34269e+13 -2.73279e+08 1786.17 -4.69634e+13 7.70916e+07 -1193.83 3.72944e+13 3.9499e+07 14613.6 GPRESSAVG: 56250 3.34269e+13 -2.73279e+08 1788.83 -4.69634e+13 7.70916e+07 -1196.09 3.72944e+13 3.9499e+07 14607.5 ENERGY: 56250 7231.5335 13080.6948 5876.0872 90.0593 -31371.2674 99999999.9999 0.0000 0.0000 8390.4531 99999999.9999 299.5791 99999999.9999 99999999.9999 302.4871 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56300 3.34269e+13 -2.73279e+08 2350.55 -4.69634e+13 7.70908e+07 -1916.71 3.72944e+13 3.94991e+07 14880.4 GPRESSURE: 56300 3.34269e+13 -2.73279e+08 2269.2 -4.69634e+13 7.70908e+07 -1916.88 3.72944e+13 3.94992e+07 14846.4 PRESSAVG: 56300 3.34269e+13 -2.73279e+08 1891.23 -4.69634e+13 7.70914e+07 -1617.16 3.72944e+13 3.94991e+07 14385.2 GPRESSAVG: 56300 3.34269e+13 -2.73279e+08 1890.59 -4.69634e+13 7.70914e+07 -1616.54 3.72944e+13 3.94991e+07 14379.6 ENERGY: 56300 7165.6441 13103.3118 5852.0924 102.1244 -31391.0041 99999999.9999 0.0000 0.0000 8437.6985 99999999.9999 301.2660 99999999.9999 99999999.9999 301.6190 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56350 3.34269e+13 -2.73278e+08 2330.66 -4.69634e+13 7.70912e+07 -334.756 3.72944e+13 3.94989e+07 13915.3 GPRESSURE: 56350 3.34269e+13 -2.73279e+08 2355.95 -4.69634e+13 7.70913e+07 -350.465 3.72944e+13 3.94989e+07 13926.5 PRESSAVG: 56350 3.34269e+13 -2.73279e+08 1833.39 -4.69634e+13 7.70912e+07 -1288.64 3.72944e+13 3.94992e+07 14170.6 GPRESSAVG: 56350 3.34269e+13 -2.73279e+08 1833.29 -4.69634e+13 7.70912e+07 -1290.78 3.72944e+13 3.94992e+07 14166.2 ENERGY: 56350 7180.9754 13024.2566 5843.1699 95.3358 -31417.1568 99999999.9999 0.0000 0.0000 8514.1962 99999999.9999 303.9973 99999999.9999 99999999.9999 301.7702 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 1938.5 LOAD: AVG 3.00886 MAX 3.17584 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.982268 LDB: TIME 1938.5 LOAD: AVG 3.00886 MAX 3.06781 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.982268 PRESSURE: 56400 3.34269e+13 -2.73278e+08 1095.56 -4.69634e+13 7.70916e+07 -1591.67 3.72944e+13 3.94991e+07 14708.1 GPRESSURE: 56400 3.34269e+13 -2.73278e+08 1039.66 -4.69634e+13 7.70916e+07 -1581.9 3.72944e+13 3.94991e+07 14707.5 PRESSAVG: 56400 3.34269e+13 -2.73279e+08 1884.98 -4.69634e+13 7.70916e+07 -1197.44 3.72944e+13 3.94994e+07 14327.2 GPRESSAVG: 56400 3.34269e+13 -2.73279e+08 1885.66 -4.69634e+13 7.70916e+07 -1193.28 3.72944e+13 3.94994e+07 14328.6 ENERGY: 56400 7257.0521 13046.5143 5878.8945 90.1724 -31388.6183 99999999.9999 0.0000 0.0000 8316.0558 99999999.9999 296.9228 99999999.9999 99999999.9999 299.7881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56450 3.34269e+13 -2.73279e+08 2328.75 -4.69634e+13 7.70918e+07 -1261.45 3.72944e+13 3.94985e+07 15457.8 GPRESSURE: 56450 3.34269e+13 -2.73279e+08 2326.22 -4.69634e+13 7.70919e+07 -1229.75 3.72944e+13 3.94986e+07 15431.5 PRESSAVG: 56450 3.34269e+13 -2.73279e+08 1941.66 -4.69634e+13 7.70916e+07 -1378.72 3.72944e+13 3.94994e+07 14199.9 GPRESSAVG: 56450 3.34269e+13 -2.73279e+08 1941.89 -4.69634e+13 7.70916e+07 -1382.67 3.72944e+13 3.94994e+07 14193.8 ENERGY: 56450 7185.0767 13066.5648 5848.3532 90.4948 -31407.3875 99999999.9999 0.0000 0.0000 8385.4572 99999999.9999 299.4007 99999999.9999 99999999.9999 299.5463 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56500 3.34269e+13 -2.73279e+08 1674.82 -4.69634e+13 7.70924e+07 -1269.23 3.72944e+13 3.94988e+07 14042.7 GPRESSURE: 56500 3.34269e+13 -2.73279e+08 1630.72 -4.69634e+13 7.70924e+07 -1274.1 3.72944e+13 3.94988e+07 13990.7 PRESSAVG: 56500 3.34269e+13 -2.73279e+08 1874.82 -4.69634e+13 7.70911e+07 -1239.54 3.72944e+13 3.94993e+07 14423.2 GPRESSAVG: 56500 3.34269e+13 -2.73279e+08 1871.93 -4.69634e+13 7.70911e+07 -1236.48 3.72944e+13 3.94993e+07 14416.6 TIMING: 56500 CPU: 1915.82, 0.0331107/step Wall: 1915.82, 0.0331107/step, 1.7889 hours remaining, 70057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56500 7210.7022 13069.1602 5835.4103 100.8318 -31391.3494 99999999.9999 0.0000 0.0000 8317.3051 99999999.9999 296.9674 99999999.9999 99999999.9999 299.9138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56550 3.34269e+13 -2.73279e+08 2140.8 -4.69634e+13 7.7092e+07 -1902.11 3.72944e+13 3.95e+07 13934.9 GPRESSURE: 56550 3.34269e+13 -2.73279e+08 2090.06 -4.69634e+13 7.70921e+07 -1882.65 3.72944e+13 3.95e+07 13929.1 PRESSAVG: 56550 3.34269e+13 -2.73279e+08 1775.04 -4.69634e+13 7.70917e+07 -1189.73 3.72944e+13 3.9499e+07 14343.4 GPRESSAVG: 56550 3.34269e+13 -2.73279e+08 1776.31 -4.69634e+13 7.70917e+07 -1187.78 3.72944e+13 3.9499e+07 14339.1 ENERGY: 56550 7228.2016 12986.9705 5827.6276 91.2939 -31446.0863 99999999.9999 0.0000 0.0000 8400.4365 99999999.9999 299.9356 99999999.9999 99999999.9999 299.5445 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56600 3.34269e+13 -2.73279e+08 1844.33 -4.69634e+13 7.70918e+07 -504.784 3.72944e+13 3.94987e+07 15095.7 GPRESSURE: 56600 3.34269e+13 -2.73279e+08 1795.04 -4.69634e+13 7.70918e+07 -554.307 3.72944e+13 3.94986e+07 15058.8 PRESSAVG: 56600 3.34269e+13 -2.73279e+08 2159.01 -4.69634e+13 7.70915e+07 -1392.76 3.72944e+13 3.94995e+07 14507.6 GPRESSAVG: 56600 3.34269e+13 -2.73279e+08 2158.56 -4.69634e+13 7.70915e+07 -1394.56 3.72944e+13 3.94995e+07 14507 ENERGY: 56600 7227.2735 12983.6089 5867.9436 90.7131 -31398.2904 99999999.9999 0.0000 0.0000 8362.6111 99999999.9999 298.5850 99999999.9999 99999999.9999 298.5404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56650 3.34269e+13 -2.73279e+08 1578.26 -4.69634e+13 7.70912e+07 -689.035 3.72944e+13 3.95005e+07 13291.8 GPRESSURE: 56650 3.34269e+13 -2.73279e+08 1621.37 -4.69634e+13 7.70911e+07 -723.692 3.72944e+13 3.95005e+07 13269.3 PRESSAVG: 56650 3.34269e+13 -2.73279e+08 2011.95 -4.69634e+13 7.70917e+07 -1070.21 3.72944e+13 3.94994e+07 13890.4 GPRESSAVG: 56650 3.34269e+13 -2.73279e+08 2013.31 -4.69634e+13 7.70917e+07 -1069.5 3.72944e+13 3.94994e+07 13884.7 ENERGY: 56650 7147.5227 12939.7321 5833.9235 93.7139 -31397.3462 99999999.9999 0.0000 0.0000 8409.6284 99999999.9999 300.2638 99999999.9999 99999999.9999 298.2403 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56700 3.34269e+13 -2.73278e+08 926.266 -4.69634e+13 7.7091e+07 -1508.73 3.72944e+13 3.94983e+07 14339.4 GPRESSURE: 56700 3.34269e+13 -2.73278e+08 925.662 -4.69634e+13 7.7091e+07 -1544.34 3.72944e+13 3.94983e+07 14299.1 PRESSAVG: 56700 3.34269e+13 -2.73278e+08 1501.08 -4.69634e+13 7.70914e+07 -1284.81 3.72944e+13 3.94991e+07 14233.5 GPRESSAVG: 56700 3.34269e+13 -2.73278e+08 1498.47 -4.69634e+13 7.70914e+07 -1287.09 3.72944e+13 3.94991e+07 14229.1 ENERGY: 56700 7213.4373 13060.2573 5817.9664 96.5622 -31423.7782 99999999.9999 0.0000 0.0000 8318.5133 99999999.9999 297.0105 99999999.9999 99999999.9999 299.1454 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56750 3.34269e+13 -2.73279e+08 2269.99 -4.69634e+13 7.70903e+07 -1813.91 3.72944e+13 3.94997e+07 13859.5 GPRESSURE: 56750 3.34269e+13 -2.73279e+08 2189.34 -4.69634e+13 7.70903e+07 -1842.38 3.72944e+13 3.94998e+07 13886.7 PRESSAVG: 56750 3.34269e+13 -2.73279e+08 1616.89 -4.69634e+13 7.70911e+07 -1292.62 3.72944e+13 3.94996e+07 14583 GPRESSAVG: 56750 3.34269e+13 -2.73279e+08 1620.99 -4.69634e+13 7.70911e+07 -1293.69 3.72944e+13 3.94996e+07 14579.7 ENERGY: 56750 7231.8491 12926.5806 5873.4536 81.2881 -31429.6156 99999999.9999 0.0000 0.0000 8425.0970 99999999.9999 300.8161 99999999.9999 99999999.9999 298.9748 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56800 3.34269e+13 -2.73278e+08 1833.78 -4.69634e+13 7.70915e+07 -1446.42 3.72944e+13 3.94979e+07 14411.5 GPRESSURE: 56800 3.34269e+13 -2.73279e+08 1810.52 -4.69634e+13 7.70915e+07 -1447.73 3.72944e+13 3.94979e+07 14392.7 PRESSAVG: 56800 3.34269e+13 -2.73279e+08 2211.56 -4.69634e+13 7.70912e+07 -1514.99 3.72944e+13 3.94994e+07 13891.7 GPRESSAVG: 56800 3.34269e+13 -2.73279e+08 2210.1 -4.69634e+13 7.70912e+07 -1514.91 3.72944e+13 3.94994e+07 13887.6 ENERGY: 56800 7209.0745 13008.3341 5843.3206 93.5416 -31444.5054 99999999.9999 0.0000 0.0000 8503.5980 99999999.9999 303.6189 99999999.9999 99999999.9999 299.4845 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56850 3.34269e+13 -2.73278e+08 2220.59 -4.69634e+13 7.7092e+07 -1727.64 3.72944e+13 3.94992e+07 13956.2 GPRESSURE: 56850 3.34269e+13 -2.73278e+08 2259.74 -4.69634e+13 7.7092e+07 -1704.8 3.72944e+13 3.94992e+07 14005.1 PRESSAVG: 56850 3.34269e+13 -2.73279e+08 1726.86 -4.69634e+13 7.70918e+07 -1271.49 3.72944e+13 3.94994e+07 13973.4 GPRESSAVG: 56850 3.34269e+13 -2.73279e+08 1729.74 -4.69634e+13 7.70918e+07 -1275.69 3.72944e+13 3.94994e+07 13970.1 ENERGY: 56850 7276.1422 13012.2448 5851.2418 99.3638 -31417.3685 99999999.9999 0.0000 0.0000 8424.3749 99999999.9999 300.7903 99999999.9999 99999999.9999 300.2064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56900 3.34269e+13 -2.73278e+08 1761.22 -4.69634e+13 7.70919e+07 -1789.87 3.72944e+13 3.94994e+07 13905.4 GPRESSURE: 56900 3.34269e+13 -2.73278e+08 1709.85 -4.69634e+13 7.7092e+07 -1799.08 3.72944e+13 3.94994e+07 13945 PRESSAVG: 56900 3.34269e+13 -2.73279e+08 1975.03 -4.69634e+13 7.70914e+07 -1231.08 3.72944e+13 3.9499e+07 13882.9 GPRESSAVG: 56900 3.34269e+13 -2.73279e+08 1971.94 -4.69634e+13 7.70914e+07 -1226.39 3.72944e+13 3.9499e+07 13880.8 ENERGY: 56900 7228.4840 13057.9175 5857.1175 97.7594 -31402.0530 99999999.9999 0.0000 0.0000 8348.0218 99999999.9999 298.0641 99999999.9999 99999999.9999 300.0477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 56950 3.34269e+13 -2.73278e+08 1816.96 -4.69634e+13 7.70917e+07 -1816.81 3.72944e+13 3.95001e+07 14024.4 GPRESSURE: 56950 3.34269e+13 -2.73278e+08 1773.8 -4.69634e+13 7.70916e+07 -1813.34 3.72944e+13 3.95001e+07 14021.3 PRESSAVG: 56950 3.34269e+13 -2.73278e+08 2047.17 -4.69634e+13 7.70916e+07 -1150.68 3.72944e+13 3.94999e+07 14563.6 GPRESSAVG: 56950 3.34269e+13 -2.73278e+08 2049.36 -4.69634e+13 7.70916e+07 -1153.61 3.72944e+13 3.94999e+07 14558.8 ENERGY: 56950 7208.5982 12964.8609 5846.9043 100.9502 -31402.4382 99999999.9999 0.0000 0.0000 8450.2324 99999999.9999 301.7135 99999999.9999 99999999.9999 298.9487 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57000 3.34269e+13 -2.73279e+08 2029.98 -4.69634e+13 7.70918e+07 -1988.54 3.72944e+13 3.94995e+07 14450.2 GPRESSURE: 57000 3.34269e+13 -2.73279e+08 1974.18 -4.69634e+13 7.70917e+07 -1999.41 3.72944e+13 3.94995e+07 14433.5 PRESSAVG: 57000 3.34269e+13 -2.73279e+08 2067.42 -4.69634e+13 7.70914e+07 -1331.19 3.72944e+13 3.94993e+07 14518.4 GPRESSAVG: 57000 3.34269e+13 -2.73279e+08 2068.38 -4.69634e+13 7.70914e+07 -1327.91 3.72944e+13 3.94993e+07 14514.1 TIMING: 57000 CPU: 1932.33, 0.0330128/step Wall: 1932.33, 0.0330128/step, 1.77902 hours remaining, 70365 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57000 7189.6952 12984.2287 5846.2439 86.8567 -31385.4837 99999999.9999 0.0000 0.0000 8300.4844 99999999.9999 296.3668 99999999.9999 99999999.9999 298.3021 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57050 3.34269e+13 -2.73279e+08 2213.54 -4.69634e+13 7.7091e+07 -1456.77 3.72944e+13 3.94994e+07 13524.2 GPRESSURE: 57050 3.34269e+13 -2.73279e+08 2200.24 -4.69634e+13 7.70911e+07 -1448.14 3.72944e+13 3.94993e+07 13537.5 PRESSAVG: 57050 3.34269e+13 -2.73279e+08 1767.91 -4.69634e+13 7.70912e+07 -1079.54 3.72944e+13 3.94991e+07 14092.6 GPRESSAVG: 57050 3.34269e+13 -2.73279e+08 1766.54 -4.69634e+13 7.70912e+07 -1084.99 3.72944e+13 3.94991e+07 14090.1 ENERGY: 57050 7188.1105 12975.4430 5840.7497 83.5133 -31384.3654 99999999.9999 0.0000 0.0000 8432.2464 99999999.9999 301.0713 99999999.9999 99999999.9999 298.5054 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57100 3.34269e+13 -2.73279e+08 1816.86 -4.69634e+13 7.70915e+07 -1104.36 3.72944e+13 3.94981e+07 14860.5 GPRESSURE: 57100 3.34269e+13 -2.73279e+08 1825.01 -4.69634e+13 7.70915e+07 -1100.57 3.72944e+13 3.9498e+07 14943.6 PRESSAVG: 57100 3.34269e+13 -2.73279e+08 1648.18 -4.69634e+13 7.70915e+07 -1125.06 3.72944e+13 3.94992e+07 14467.6 GPRESSAVG: 57100 3.34269e+13 -2.73279e+08 1645.97 -4.69634e+13 7.70915e+07 -1118.02 3.72944e+13 3.94992e+07 14463.3 ENERGY: 57100 7207.9245 13083.6382 5817.9094 89.6231 -31382.8129 99999999.9999 0.0000 0.0000 8284.1319 99999999.9999 295.7829 99999999.9999 99999999.9999 299.1791 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57150 3.34269e+13 -2.73278e+08 2169.12 -4.69634e+13 7.70918e+07 -1634.96 3.72944e+13 3.94988e+07 14484.8 GPRESSURE: 57150 3.34269e+13 -2.73278e+08 2128.27 -4.69634e+13 7.70919e+07 -1639.02 3.72944e+13 3.94989e+07 14452.3 PRESSAVG: 57150 3.34269e+13 -2.73279e+08 1898.51 -4.69634e+13 7.70915e+07 -1323.35 3.72944e+13 3.94989e+07 14535.7 GPRESSAVG: 57150 3.34269e+13 -2.73279e+08 1897.9 -4.69634e+13 7.70915e+07 -1325.63 3.72944e+13 3.94989e+07 14532.1 ENERGY: 57150 7218.0249 12979.9536 5844.2925 83.3586 -31385.5689 99999999.9999 0.0000 0.0000 8399.8872 99999999.9999 299.9160 99999999.9999 99999999.9999 299.6132 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57200 3.34269e+13 -2.73278e+08 958.009 -4.69634e+13 7.70915e+07 -857.961 3.72944e+13 3.94988e+07 14343.9 GPRESSURE: 57200 3.34269e+13 -2.73278e+08 986.31 -4.69634e+13 7.70915e+07 -850.454 3.72944e+13 3.94987e+07 14366.8 PRESSAVG: 57200 3.34269e+13 -2.73279e+08 1925.67 -4.69634e+13 7.70914e+07 -1415.01 3.72944e+13 3.94992e+07 14251.6 GPRESSAVG: 57200 3.34269e+13 -2.73279e+08 1929.59 -4.69634e+13 7.70914e+07 -1414.86 3.72944e+13 3.94992e+07 14246.5 ENERGY: 57200 7216.8120 12936.3136 5842.2222 87.0145 -31379.5705 99999999.9999 0.0000 0.0000 8381.4085 99999999.9999 299.2562 99999999.9999 99999999.9999 298.8708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57250 3.34269e+13 -2.73278e+08 1725.36 -4.69634e+13 7.70917e+07 -1087.62 3.72944e+13 3.94991e+07 15062 GPRESSURE: 57250 3.34269e+13 -2.73278e+08 1767.5 -4.69634e+13 7.70917e+07 -1089.62 3.72944e+13 3.9499e+07 15088.7 PRESSAVG: 57250 3.34269e+13 -2.73279e+08 1834.58 -4.69634e+13 7.70915e+07 -1094.89 3.72944e+13 3.94992e+07 14289.4 GPRESSAVG: 57250 3.34269e+13 -2.73279e+08 1832.41 -4.69634e+13 7.70915e+07 -1096.26 3.72944e+13 3.94992e+07 14287.4 ENERGY: 57250 7180.3751 12963.3355 5893.8083 81.7634 -31407.5137 99999999.9999 0.0000 0.0000 8408.5808 99999999.9999 300.2264 99999999.9999 99999999.9999 298.9096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57300 3.34269e+13 -2.73278e+08 1598.04 -4.69634e+13 7.70918e+07 -769.029 3.72944e+13 3.94992e+07 13600.4 GPRESSURE: 57300 3.34269e+13 -2.73278e+08 1603.81 -4.69634e+13 7.70917e+07 -781.827 3.72944e+13 3.94992e+07 13622.4 PRESSAVG: 57300 3.34269e+13 -2.73278e+08 1578.32 -4.69634e+13 7.70916e+07 -1380.25 3.72944e+13 3.94993e+07 14238.5 GPRESSAVG: 57300 3.34269e+13 -2.73278e+08 1580.57 -4.69634e+13 7.70916e+07 -1382.83 3.72944e+13 3.94993e+07 14237.2 ENERGY: 57300 7177.6441 12955.3400 5813.3939 86.5090 -31399.9013 99999999.9999 0.0000 0.0000 8430.6630 99999999.9999 301.0148 99999999.9999 99999999.9999 298.4484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57350 3.34269e+13 -2.73278e+08 2605.4 -4.69634e+13 7.70908e+07 -1242.34 3.72944e+13 3.95003e+07 13179.4 GPRESSURE: 57350 3.34269e+13 -2.73278e+08 2598.03 -4.69634e+13 7.70909e+07 -1250.77 3.72944e+13 3.95004e+07 13119.6 PRESSAVG: 57350 3.34269e+13 -2.73279e+08 2163.92 -4.69634e+13 7.70912e+07 -1445.78 3.72944e+13 3.94988e+07 14078.9 GPRESSAVG: 57350 3.34269e+13 -2.73279e+08 2164.87 -4.69634e+13 7.70912e+07 -1444.87 3.72944e+13 3.94988e+07 14070.5 ENERGY: 57350 7144.6706 13017.1297 5837.2316 86.0942 -31389.3787 99999999.9999 0.0000 0.0000 8374.4278 99999999.9999 299.0069 99999999.9999 99999999.9999 298.1732 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57400 3.34269e+13 -2.73279e+08 1202.71 -4.69634e+13 7.70921e+07 -647.42 3.72944e+13 3.9499e+07 14184.5 GPRESSURE: 57400 3.34269e+13 -2.73279e+08 1220.48 -4.69634e+13 7.70921e+07 -654.457 3.72944e+13 3.94991e+07 14217.4 PRESSAVG: 57400 3.34269e+13 -2.73278e+08 2258.42 -4.69634e+13 7.70913e+07 -1134.13 3.72944e+13 3.9499e+07 14307.9 GPRESSAVG: 57400 3.34269e+13 -2.73278e+08 2255.34 -4.69634e+13 7.70913e+07 -1133.17 3.72944e+13 3.94991e+07 14306.8 ENERGY: 57400 7219.4614 13027.0031 5838.5311 96.4372 -31383.4119 99999999.9999 0.0000 0.0000 8267.5771 99999999.9999 295.1919 99999999.9999 99999999.9999 298.5937 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57450 3.34269e+13 -2.73278e+08 1996.51 -4.69634e+13 7.70912e+07 -1377.16 3.72944e+13 3.94994e+07 14531.5 GPRESSURE: 57450 3.34269e+13 -2.73278e+08 2016.73 -4.69634e+13 7.70911e+07 -1306.9 3.72944e+13 3.94995e+07 14519.2 PRESSAVG: 57450 3.34269e+13 -2.73279e+08 1727.08 -4.69634e+13 7.70915e+07 -1053.17 3.72944e+13 3.94992e+07 14655.8 GPRESSAVG: 57450 3.34269e+13 -2.73279e+08 1728.94 -4.69634e+13 7.70915e+07 -1053.36 3.72944e+13 3.94992e+07 14652.5 ENERGY: 57450 7142.5738 13040.4915 5811.5548 88.3169 -31392.7169 99999999.9999 0.0000 0.0000 8375.7719 99999999.9999 299.0549 99999999.9999 99999999.9999 297.3746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57500 3.34269e+13 -2.73278e+08 1839.86 -4.69634e+13 7.70917e+07 -1877.75 3.72944e+13 3.94985e+07 15540.1 GPRESSURE: 57500 3.34269e+13 -2.73278e+08 1742.25 -4.69634e+13 7.70916e+07 -1832.33 3.72944e+13 3.94985e+07 15554.2 PRESSAVG: 57500 3.34269e+13 -2.73279e+08 1907.3 -4.69634e+13 7.70915e+07 -1318.59 3.72944e+13 3.94991e+07 13916.7 GPRESSAVG: 57500 3.34269e+13 -2.73279e+08 1905.09 -4.69634e+13 7.70915e+07 -1318.43 3.72944e+13 3.94991e+07 13916.2 TIMING: 57500 CPU: 1948.8, 0.0329443/step Wall: 1948.8, 0.0329443/step, 1.77076 hours remaining, 70112 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57500 7197.9683 13035.1756 5822.9930 89.6867 -31397.0825 99999999.9999 0.0000 0.0000 8311.0309 99999999.9999 296.7434 99999999.9999 99999999.9999 297.9300 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57550 3.34269e+13 -2.73279e+08 1776.88 -4.69634e+13 7.70915e+07 -1283.19 3.72944e+13 3.94988e+07 13383.6 GPRESSURE: 57550 3.34269e+13 -2.73279e+08 1774.66 -4.69634e+13 7.70916e+07 -1318.61 3.72944e+13 3.94987e+07 13337.4 PRESSAVG: 57550 3.34269e+13 -2.73278e+08 1594.59 -4.69634e+13 7.70911e+07 -1356.84 3.72944e+13 3.9499e+07 14216.6 GPRESSAVG: 57550 3.34269e+13 -2.73278e+08 1594.33 -4.69634e+13 7.70911e+07 -1356.38 3.72944e+13 3.9499e+07 14212.6 ENERGY: 57550 7225.9160 13017.2049 5828.6823 89.9622 -31379.7271 99999999.9999 0.0000 0.0000 8358.7446 99999999.9999 298.4470 99999999.9999 99999999.9999 299.3909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57600 3.34269e+13 -2.73278e+08 1464.47 -4.69634e+13 7.70919e+07 -2134.42 3.72944e+13 3.94992e+07 14247.5 GPRESSURE: 57600 3.34269e+13 -2.73278e+08 1431.93 -4.69634e+13 7.70918e+07 -2137.51 3.72944e+13 3.94991e+07 14268.3 PRESSAVG: 57600 3.34269e+13 -2.73279e+08 1691.77 -4.69634e+13 7.70918e+07 -1417.38 3.72944e+13 3.94996e+07 14221.8 GPRESSAVG: 57600 3.34269e+13 -2.73279e+08 1688.8 -4.69634e+13 7.70918e+07 -1417.95 3.72944e+13 3.94996e+07 14217.1 ENERGY: 57600 7194.6112 13057.1521 5823.7802 88.9804 -31372.8944 99999999.9999 0.0000 0.0000 8420.8332 99999999.9999 300.6638 99999999.9999 99999999.9999 300.1143 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57650 3.34269e+13 -2.73279e+08 2444.38 -4.69634e+13 7.70915e+07 -1423.35 3.72944e+13 3.94986e+07 14775.6 GPRESSURE: 57650 3.34269e+13 -2.73279e+08 2457.16 -4.69634e+13 7.70915e+07 -1391.58 3.72944e+13 3.94987e+07 14780.3 PRESSAVG: 57650 3.34269e+13 -2.73279e+08 2278.6 -4.69634e+13 7.70916e+07 -1432.53 3.72944e+13 3.9499e+07 14392 GPRESSAVG: 57650 3.34269e+13 -2.73279e+08 2279.99 -4.69634e+13 7.70916e+07 -1432.4 3.72944e+13 3.9499e+07 14392.1 ENERGY: 57650 7204.5416 13065.8278 5840.3805 91.1504 -31428.2085 99999999.9999 0.0000 0.0000 8341.9097 99999999.9999 297.8459 99999999.9999 99999999.9999 300.6036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57700 3.34269e+13 -2.73279e+08 1637.13 -4.69634e+13 7.70922e+07 -1032.61 3.72944e+13 3.94982e+07 12337.3 GPRESSURE: 57700 3.34269e+13 -2.73279e+08 1642.63 -4.69634e+13 7.70922e+07 -1051.18 3.72944e+13 3.94983e+07 12328.4 PRESSAVG: 57700 3.34269e+13 -2.73278e+08 2147.6 -4.69634e+13 7.70915e+07 -1124.33 3.72944e+13 3.94996e+07 14388.9 GPRESSAVG: 57700 3.34269e+13 -2.73278e+08 2145.24 -4.69634e+13 7.70915e+07 -1122.84 3.72944e+13 3.94996e+07 14385.6 ENERGY: 57700 7151.8701 12982.8985 5805.8071 85.8366 -31395.0099 99999999.9999 0.0000 0.0000 8445.2586 99999999.9999 301.5359 99999999.9999 99999999.9999 300.0572 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57750 3.34269e+13 -2.73278e+08 2455.66 -4.69634e+13 7.70913e+07 -737.66 3.72944e+13 3.94999e+07 14750.4 GPRESSURE: 57750 3.34269e+13 -2.73278e+08 2419.49 -4.69634e+13 7.70912e+07 -769.963 3.72944e+13 3.94999e+07 14779.4 PRESSAVG: 57750 3.34269e+13 -2.73279e+08 1767.61 -4.69634e+13 7.70913e+07 -1201.97 3.72944e+13 3.94989e+07 14021.5 GPRESSAVG: 57750 3.34269e+13 -2.73279e+08 1765.3 -4.69634e+13 7.70913e+07 -1202.77 3.72944e+13 3.94989e+07 14015.6 ENERGY: 57750 7191.4631 13032.0412 5823.8587 96.4800 -31427.7309 99999999.9999 0.0000 0.0000 8426.0579 99999999.9999 300.8504 99999999.9999 99999999.9999 300.5732 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57800 3.34269e+13 -2.73279e+08 2206.01 -4.69634e+13 7.70922e+07 -1149.37 3.72944e+13 3.95006e+07 14959.8 GPRESSURE: 57800 3.34269e+13 -2.73279e+08 2208.72 -4.69634e+13 7.70922e+07 -1081.07 3.72944e+13 3.95006e+07 14980.8 PRESSAVG: 57800 3.34269e+13 -2.73279e+08 2182.7 -4.69634e+13 7.70914e+07 -1149.92 3.72944e+13 3.95e+07 14141.6 GPRESSAVG: 57800 3.34269e+13 -2.73279e+08 2184.33 -4.69634e+13 7.70914e+07 -1153.21 3.72944e+13 3.95e+07 14142.3 ENERGY: 57800 7244.2227 13092.1211 5840.3765 100.5925 -31406.8211 99999999.9999 0.0000 0.0000 8346.2687 99999999.9999 298.0015 99999999.9999 99999999.9999 299.8736 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57850 3.34269e+13 -2.7328e+08 2251.21 -4.69634e+13 7.70918e+07 -1598.05 3.72944e+13 3.95009e+07 15194.2 GPRESSURE: 57850 3.34269e+13 -2.73279e+08 2306.25 -4.69634e+13 7.70919e+07 -1638.19 3.72944e+13 3.95009e+07 15198 PRESSAVG: 57850 3.34269e+13 -2.73279e+08 1634.78 -4.69634e+13 7.70914e+07 -1278.36 3.72944e+13 3.94993e+07 14461 GPRESSAVG: 57850 3.34269e+13 -2.73279e+08 1635.8 -4.69634e+13 7.70914e+07 -1273.73 3.72944e+13 3.94993e+07 14453.3 ENERGY: 57850 7178.4744 12995.1092 5809.8567 105.4968 -31396.3634 99999999.9999 0.0000 0.0000 8435.7827 99999999.9999 301.1976 99999999.9999 99999999.9999 300.3341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57900 3.34269e+13 -2.73279e+08 2056.17 -4.69634e+13 7.70914e+07 -706.614 3.72944e+13 3.94998e+07 15348.9 GPRESSURE: 57900 3.34269e+13 -2.73279e+08 2119.23 -4.69634e+13 7.70913e+07 -623.996 3.72944e+13 3.94998e+07 15445.6 PRESSAVG: 57900 3.34269e+13 -2.73278e+08 1849.4 -4.69634e+13 7.70914e+07 -1209.79 3.72944e+13 3.9499e+07 14147.4 GPRESSAVG: 57900 3.34269e+13 -2.73278e+08 1846.6 -4.69634e+13 7.70914e+07 -1211.74 3.72944e+13 3.9499e+07 14146.5 ENERGY: 57900 7220.5406 13042.1712 5828.1156 85.7337 -31390.6072 99999999.9999 0.0000 0.0000 8407.6302 99999999.9999 300.1924 99999999.9999 99999999.9999 299.3396 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 57950 3.34269e+13 -2.73278e+08 1683.1 -4.69634e+13 7.70912e+07 -1838.08 3.72944e+13 3.94973e+07 13997.7 GPRESSURE: 57950 3.34269e+13 -2.73278e+08 1729.4 -4.69634e+13 7.70912e+07 -1769.6 3.72944e+13 3.94973e+07 13979.3 PRESSAVG: 57950 3.34269e+13 -2.73279e+08 1804.56 -4.69634e+13 7.70914e+07 -1104.88 3.72944e+13 3.94996e+07 14358.5 GPRESSAVG: 57950 3.34269e+13 -2.73279e+08 1806.64 -4.69634e+13 7.70914e+07 -1103.99 3.72944e+13 3.94996e+07 14355.2 ENERGY: 57950 7211.1955 12978.6480 5812.8967 81.9200 -31386.7493 99999999.9999 0.0000 0.0000 8434.3329 99999999.9999 301.1458 99999999.9999 99999999.9999 300.0511 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58000 3.34269e+13 -2.73279e+08 1101.4 -4.69634e+13 7.70903e+07 -1360.52 3.72944e+13 3.94986e+07 13214.9 GPRESSURE: 58000 3.34269e+13 -2.73279e+08 1177.87 -4.69634e+13 7.70904e+07 -1375.97 3.72944e+13 3.94987e+07 13232.5 PRESSAVG: 58000 3.34269e+13 -2.73279e+08 2027.98 -4.69634e+13 7.70913e+07 -1507.46 3.72944e+13 3.94994e+07 14345.1 GPRESSAVG: 58000 3.34269e+13 -2.73279e+08 2025 -4.69634e+13 7.70913e+07 -1506.9 3.72944e+13 3.94994e+07 14344.7 TIMING: 58000 CPU: 1965.37, 0.0331408/step Wall: 1965.37, 0.0331408/step, 1.77672 hours remaining, 70422 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58000 7224.0852 12989.3270 5800.8369 84.2215 -31418.9233 99999999.9999 0.0000 0.0000 8489.1396 99999999.9999 303.1027 99999999.9999 99999999.9999 300.5503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58050 3.34269e+13 -2.73279e+08 1498.01 -4.69634e+13 7.70913e+07 -1011.24 3.72944e+13 3.94989e+07 14152.1 GPRESSURE: 58050 3.34269e+13 -2.73279e+08 1488.73 -4.69634e+13 7.70912e+07 -1021.63 3.72944e+13 3.9499e+07 14085.3 PRESSAVG: 58050 3.34269e+13 -2.73279e+08 2041.46 -4.69634e+13 7.70916e+07 -1431.07 3.72944e+13 3.95e+07 14429.4 GPRESSAVG: 58050 3.34269e+13 -2.73279e+08 2045.25 -4.69634e+13 7.70916e+07 -1431.09 3.72944e+13 3.95e+07 14423.1 ENERGY: 58050 7232.9340 12997.3616 5806.4684 89.1328 -31414.7945 99999999.9999 0.0000 0.0000 8447.1677 99999999.9999 301.6041 99999999.9999 99999999.9999 299.6574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58100 3.34269e+13 -2.73279e+08 1259.53 -4.69634e+13 7.70927e+07 -969.649 3.72944e+13 3.95009e+07 14716.7 GPRESSURE: 58100 3.34269e+13 -2.73279e+08 1249.61 -4.69634e+13 7.70927e+07 -966.733 3.72944e+13 3.95009e+07 14748.5 PRESSAVG: 58100 3.34269e+13 -2.73279e+08 1913.91 -4.69634e+13 7.70915e+07 -1273.56 3.72944e+13 3.94993e+07 14207 GPRESSAVG: 58100 3.34269e+13 -2.73279e+08 1912.58 -4.69634e+13 7.70915e+07 -1274.06 3.72944e+13 3.94993e+07 14204.1 ENERGY: 58100 7203.9255 13122.1202 5840.9159 92.3945 -31401.4034 99999999.9999 0.0000 0.0000 8360.8876 99999999.9999 298.5235 99999999.9999 99999999.9999 299.9527 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58150 3.34269e+13 -2.73279e+08 1906.86 -4.69634e+13 7.70922e+07 -998.718 3.72944e+13 3.94995e+07 13992.3 GPRESSURE: 58150 3.34269e+13 -2.73279e+08 1852.9 -4.69634e+13 7.70921e+07 -969.085 3.72944e+13 3.94995e+07 13996.1 PRESSAVG: 58150 3.34269e+13 -2.73279e+08 1818.65 -4.69634e+13 7.70918e+07 -1029.12 3.72944e+13 3.94996e+07 14523.2 GPRESSAVG: 58150 3.34269e+13 -2.73279e+08 1817.83 -4.69634e+13 7.70918e+07 -1032.17 3.72944e+13 3.94996e+07 14519.1 ENERGY: 58150 7256.5365 13034.2676 5829.0568 84.9931 -31393.0740 99999999.9999 0.0000 0.0000 8443.6090 99999999.9999 301.4770 99999999.9999 99999999.9999 300.9374 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58200 3.34269e+13 -2.73279e+08 1845.2 -4.69634e+13 7.70906e+07 -1761.24 3.72944e+13 3.9499e+07 15052.7 GPRESSURE: 58200 3.34269e+13 -2.73279e+08 1900.56 -4.69634e+13 7.70905e+07 -1786.35 3.72944e+13 3.94989e+07 15119.1 PRESSAVG: 58200 3.34269e+13 -2.73279e+08 2030.02 -4.69634e+13 7.70911e+07 -1364.95 3.72944e+13 3.9499e+07 14216.8 GPRESSAVG: 58200 3.34269e+13 -2.73279e+08 2028.17 -4.69634e+13 7.70911e+07 -1366.59 3.72944e+13 3.9499e+07 14213.7 ENERGY: 58200 7207.2199 13216.9735 5809.3107 84.9354 -31379.0585 99999999.9999 0.0000 0.0000 8365.7819 99999999.9999 298.6982 99999999.9999 99999999.9999 301.2483 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58250 3.34269e+13 -2.73279e+08 1235.12 -4.69634e+13 7.70912e+07 -1040.13 3.72944e+13 3.95002e+07 14828.5 GPRESSURE: 58250 3.34269e+13 -2.73279e+08 1225.45 -4.69634e+13 7.70912e+07 -963.569 3.72944e+13 3.95002e+07 14889.9 PRESSAVG: 58250 3.34269e+13 -2.73278e+08 1828.92 -4.69634e+13 7.70913e+07 -1148.1 3.72944e+13 3.94994e+07 14244 GPRESSAVG: 58250 3.34269e+13 -2.73278e+08 1831.81 -4.69634e+13 7.70913e+07 -1145.45 3.72944e+13 3.94994e+07 14241.5 ENERGY: 58250 7187.4835 13023.4563 5780.4609 85.8142 -31396.2118 99999999.9999 0.0000 0.0000 8491.9872 99999999.9999 303.2044 99999999.9999 99999999.9999 301.9623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58300 3.34269e+13 -2.73279e+08 2085.76 -4.69634e+13 7.70903e+07 -1224.79 3.72944e+13 3.94975e+07 14680.5 GPRESSURE: 58300 3.34269e+13 -2.73279e+08 2076.08 -4.69634e+13 7.70903e+07 -1189.56 3.72944e+13 3.94976e+07 14654.4 PRESSAVG: 58300 3.34269e+13 -2.73279e+08 1777.71 -4.69634e+13 7.70915e+07 -1235.14 3.72944e+13 3.94989e+07 14714.1 GPRESSAVG: 58300 3.34269e+13 -2.73279e+08 1777.46 -4.69634e+13 7.70915e+07 -1232.94 3.72944e+13 3.94989e+07 14708.2 ENERGY: 58300 7175.5112 13017.4190 5859.5693 104.6758 -31390.4764 99999999.9999 0.0000 0.0000 8458.4859 99999999.9999 302.0082 99999999.9999 99999999.9999 300.0642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58350 3.34269e+13 -2.73279e+08 1749.42 -4.69634e+13 7.70919e+07 -1233 3.72944e+13 3.94992e+07 14212.1 GPRESSURE: 58350 3.34269e+13 -2.73279e+08 1784.94 -4.69634e+13 7.70919e+07 -1246.39 3.72944e+13 3.94993e+07 14210.9 PRESSAVG: 58350 3.34269e+13 -2.73279e+08 1929.02 -4.69634e+13 7.70914e+07 -1274.08 3.72944e+13 3.94994e+07 14064.3 GPRESSAVG: 58350 3.34269e+13 -2.73279e+08 1929.7 -4.69634e+13 7.70914e+07 -1278.98 3.72944e+13 3.94994e+07 14064.1 ENERGY: 58350 7193.1217 13069.9479 5796.7508 90.8550 -31421.1534 99999999.9999 0.0000 0.0000 8492.1569 99999999.9999 303.2104 99999999.9999 99999999.9999 301.2120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58400 3.34269e+13 -2.73279e+08 1795.76 -4.69634e+13 7.70919e+07 -726.183 3.72944e+13 3.94995e+07 13926.2 GPRESSURE: 58400 3.34269e+13 -2.73279e+08 1779.99 -4.69634e+13 7.70919e+07 -722.191 3.72944e+13 3.94994e+07 13951.1 PRESSAVG: 58400 3.34269e+13 -2.73279e+08 2133.94 -4.69634e+13 7.7092e+07 -1308.18 3.72944e+13 3.94987e+07 14133.5 GPRESSAVG: 58400 3.34269e+13 -2.73279e+08 2134.02 -4.69634e+13 7.7092e+07 -1306.1 3.72944e+13 3.94987e+07 14126.4 ENERGY: 58400 7166.2986 13041.0220 5815.7770 93.0476 -31407.8474 99999999.9999 0.0000 0.0000 8420.2110 99999999.9999 300.6416 99999999.9999 99999999.9999 300.3244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58450 3.34269e+13 -2.73278e+08 2322.33 -4.69634e+13 7.70907e+07 -1238.75 3.72944e+13 3.94991e+07 13690.9 GPRESSURE: 58450 3.34269e+13 -2.73278e+08 2349.27 -4.69634e+13 7.70907e+07 -1261.37 3.72944e+13 3.94991e+07 13655.3 PRESSAVG: 58450 3.34269e+13 -2.73278e+08 1922.11 -4.69634e+13 7.70912e+07 -1377.44 3.72944e+13 3.9499e+07 14140.1 GPRESSAVG: 58450 3.34269e+13 -2.73278e+08 1922.33 -4.69634e+13 7.70912e+07 -1381.45 3.72944e+13 3.9499e+07 14138.7 ENERGY: 58450 7202.2855 13041.8046 5889.6282 90.0629 -31414.2316 99999999.9999 0.0000 0.0000 8353.1896 99999999.9999 298.2486 99999999.9999 99999999.9999 300.7179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58500 3.34269e+13 -2.73279e+08 1285.85 -4.69634e+13 7.70914e+07 -660.569 3.72944e+13 3.95007e+07 13739.2 GPRESSURE: 58500 3.34269e+13 -2.73279e+08 1297.28 -4.69634e+13 7.70914e+07 -638.941 3.72944e+13 3.95009e+07 13779.9 PRESSAVG: 58500 3.34269e+13 -2.73278e+08 2080.85 -4.69634e+13 7.70915e+07 -1195.04 3.72944e+13 3.94996e+07 14178.5 GPRESSAVG: 58500 3.34269e+13 -2.73278e+08 2077.5 -4.69634e+13 7.70914e+07 -1194.6 3.72944e+13 3.94996e+07 14173.3 TIMING: 58500 CPU: 1981.95, 0.0331697/step Wall: 1981.95, 0.0331697/step, 1.77366 hours remaining, 70076 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58500 7203.7367 13125.1620 5831.4884 87.0732 -31396.3774 99999999.9999 0.0000 0.0000 8406.3099 99999999.9999 300.1453 99999999.9999 99999999.9999 300.3770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58550 3.34269e+13 -2.73279e+08 2068.46 -4.69634e+13 7.70906e+07 -1837.89 3.72944e+13 3.94987e+07 13792.2 GPRESSURE: 58550 3.34269e+13 -2.73279e+08 2112.07 -4.69634e+13 7.70906e+07 -1769.87 3.72944e+13 3.94987e+07 13769.1 PRESSAVG: 58550 3.34269e+13 -2.73279e+08 1856.42 -4.69634e+13 7.70917e+07 -944.095 3.72944e+13 3.94996e+07 14353.7 GPRESSAVG: 58550 3.34269e+13 -2.73279e+08 1859.67 -4.69634e+13 7.70917e+07 -937.453 3.72944e+13 3.94996e+07 14354.1 ENERGY: 58550 7273.2866 13003.9824 5854.3323 94.1545 -31386.8287 99999999.9999 0.0000 0.0000 8405.7175 99999999.9999 300.1241 99999999.9999 99999999.9999 300.3544 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58600 3.34269e+13 -2.73278e+08 2115.87 -4.69634e+13 7.7091e+07 -1944.25 3.72944e+13 3.9499e+07 14266.7 GPRESSURE: 58600 3.34269e+13 -2.73278e+08 2127.63 -4.69634e+13 7.7091e+07 -1956.08 3.72944e+13 3.9499e+07 14297 PRESSAVG: 58600 3.34269e+13 -2.73279e+08 1845.72 -4.69634e+13 7.70911e+07 -1331.49 3.72944e+13 3.94989e+07 14235.3 GPRESSAVG: 58600 3.34269e+13 -2.73279e+08 1845.71 -4.69634e+13 7.70911e+07 -1337.73 3.72944e+13 3.94989e+07 14230.5 ENERGY: 58600 7196.2007 12983.0967 5847.0137 85.3002 -31408.3072 99999999.9999 0.0000 0.0000 8430.7294 99999999.9999 301.0172 99999999.9999 99999999.9999 300.2172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58650 3.34269e+13 -2.73279e+08 2136.72 -4.69634e+13 7.70921e+07 -1533.47 3.72944e+13 3.94985e+07 13594.5 GPRESSURE: 58650 3.34269e+13 -2.73279e+08 2085.86 -4.69634e+13 7.7092e+07 -1526.36 3.72944e+13 3.94985e+07 13603.8 PRESSAVG: 58650 3.34269e+13 -2.73279e+08 2128.57 -4.69634e+13 7.70911e+07 -1311.09 3.72944e+13 3.94995e+07 14018.1 GPRESSAVG: 58650 3.34269e+13 -2.73279e+08 2125.47 -4.69634e+13 7.70911e+07 -1305.73 3.72944e+13 3.94995e+07 14014.7 ENERGY: 58650 7211.7532 12999.8083 5846.0670 92.1442 -31396.5119 99999999.9999 0.0000 0.0000 8433.0394 99999999.9999 301.0997 99999999.9999 99999999.9999 298.6277 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58700 3.34269e+13 -2.73279e+08 869.218 -4.69634e+13 7.70917e+07 -1697.46 3.72944e+13 3.94986e+07 14460.1 GPRESSURE: 58700 3.34269e+13 -2.73279e+08 898.821 -4.69634e+13 7.70916e+07 -1705.28 3.72944e+13 3.94987e+07 14584.2 PRESSAVG: 58700 3.34269e+13 -2.73278e+08 1985.67 -4.69634e+13 7.7092e+07 -1449.95 3.72944e+13 3.9499e+07 14545.5 GPRESSAVG: 58700 3.34269e+13 -2.73278e+08 1984.13 -4.69634e+13 7.7092e+07 -1449.66 3.72944e+13 3.9499e+07 14542.3 ENERGY: 58700 7170.9481 13052.9244 5798.9375 87.1845 -31368.6798 99999999.9999 0.0000 0.0000 8437.5210 99999999.9999 301.2597 99999999.9999 99999999.9999 299.7281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58750 3.34269e+13 -2.73278e+08 2458.65 -4.69634e+13 7.70914e+07 -2106.57 3.72944e+13 3.94992e+07 14195 GPRESSURE: 58750 3.34269e+13 -2.73278e+08 2410.48 -4.69634e+13 7.70915e+07 -2148.16 3.72944e+13 3.94991e+07 14201.9 PRESSAVG: 58750 3.34269e+13 -2.73279e+08 1836.76 -4.69634e+13 7.70914e+07 -1382.81 3.72944e+13 3.94994e+07 14250.5 GPRESSAVG: 58750 3.34269e+13 -2.73279e+08 1838.75 -4.69634e+13 7.70914e+07 -1384.62 3.72944e+13 3.94994e+07 14244.9 ENERGY: 58750 7219.2692 13181.0442 5792.2100 91.2365 -31378.8322 99999999.9999 0.0000 0.0000 8329.5088 99999999.9999 297.4031 99999999.9999 99999999.9999 300.0375 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58800 3.34269e+13 -2.73279e+08 2112.41 -4.69634e+13 7.70918e+07 -1559.54 3.72944e+13 3.94995e+07 14191.9 GPRESSURE: 58800 3.34269e+13 -2.73279e+08 2163.67 -4.69634e+13 7.70918e+07 -1579.97 3.72944e+13 3.94993e+07 14204.7 PRESSAVG: 58800 3.34269e+13 -2.73279e+08 1829.31 -4.69634e+13 7.70916e+07 -1323.24 3.72944e+13 3.94997e+07 14167.8 GPRESSAVG: 58800 3.34269e+13 -2.73279e+08 1828.25 -4.69634e+13 7.70916e+07 -1326.07 3.72944e+13 3.94996e+07 14163.3 ENERGY: 58800 7224.0758 13099.9037 5849.9798 90.7161 -31379.4799 99999999.9999 0.0000 0.0000 8314.3209 99999999.9999 296.8608 99999999.9999 99999999.9999 300.2666 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58850 3.34269e+13 -2.73279e+08 1712.23 -4.69634e+13 7.70926e+07 -971.186 3.72944e+13 3.94991e+07 14152.8 GPRESSURE: 58850 3.34269e+13 -2.73279e+08 1751.91 -4.69634e+13 7.70926e+07 -926.22 3.72944e+13 3.94991e+07 14156.7 PRESSAVG: 58850 3.34269e+13 -2.73278e+08 2016.12 -4.69634e+13 7.70916e+07 -1260.33 3.72944e+13 3.94992e+07 14239.6 GPRESSAVG: 58850 3.34269e+13 -2.73278e+08 2020.24 -4.69634e+13 7.70916e+07 -1258.42 3.72944e+13 3.94992e+07 14236.4 ENERGY: 58850 7195.7720 12997.9253 5857.0355 103.1812 -31390.4774 99999999.9999 0.0000 0.0000 8362.3579 99999999.9999 298.5760 99999999.9999 99999999.9999 299.3843 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58900 3.34269e+13 -2.73278e+08 1928.39 -4.69634e+13 7.70914e+07 -1844.77 3.72944e+13 3.94991e+07 14044.2 GPRESSURE: 58900 3.34269e+13 -2.73278e+08 1862.49 -4.69634e+13 7.70913e+07 -1847.38 3.72944e+13 3.94992e+07 14078.7 PRESSAVG: 58900 3.34269e+13 -2.73279e+08 2025.43 -4.69634e+13 7.70916e+07 -1430.8 3.72944e+13 3.94994e+07 14576.1 GPRESSAVG: 58900 3.34269e+13 -2.73279e+08 2021.63 -4.69634e+13 7.70916e+07 -1426.61 3.72944e+13 3.94994e+07 14576.3 ENERGY: 58900 7177.5672 13086.5967 5803.7170 82.0195 -31400.3393 99999999.9999 0.0000 0.0000 8389.4021 99999999.9999 299.5416 99999999.9999 99999999.9999 300.0328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 58950 3.34269e+13 -2.7328e+08 1176.3 -4.69634e+13 7.70915e+07 -1064.25 3.72944e+13 3.94991e+07 14257.5 GPRESSURE: 58950 3.34269e+13 -2.73279e+08 1239.77 -4.69634e+13 7.70916e+07 -1040.71 3.72944e+13 3.94989e+07 14225.5 PRESSAVG: 58950 3.34269e+13 -2.73279e+08 1888.63 -4.69634e+13 7.70912e+07 -1409.06 3.72944e+13 3.94995e+07 14242.1 GPRESSAVG: 58950 3.34269e+13 -2.73279e+08 1889.01 -4.69634e+13 7.70912e+07 -1406.9 3.72944e+13 3.94995e+07 14240.4 ENERGY: 58950 7153.0856 13075.1924 5798.2237 93.0024 -31380.4339 99999999.9999 0.0000 0.0000 8427.5433 99999999.9999 300.9034 99999999.9999 99999999.9999 300.4094 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59000 3.34269e+13 -2.73279e+08 1823.87 -4.69634e+13 7.70916e+07 -1084.59 3.72944e+13 3.95006e+07 14361.5 GPRESSURE: 59000 3.34269e+13 -2.73279e+08 1858.74 -4.69634e+13 7.70916e+07 -1085.17 3.72944e+13 3.95006e+07 14366.1 PRESSAVG: 59000 3.34269e+13 -2.73279e+08 1820.04 -4.69634e+13 7.70916e+07 -1324.94 3.72944e+13 3.94991e+07 14419.1 GPRESSAVG: 59000 3.34269e+13 -2.73279e+08 1821.9 -4.69634e+13 7.70916e+07 -1326.36 3.72944e+13 3.94991e+07 14410.8 TIMING: 59000 CPU: 1998.48, 0.0330577/step Wall: 1998.48, 0.0330577/step, 1.76308 hours remaining, 70242 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59000 7207.8151 13002.2855 5807.9207 93.4744 -31414.5192 99999999.9999 0.0000 0.0000 8402.2076 99999999.9999 299.9988 99999999.9999 99999999.9999 300.7256 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59050 3.34269e+13 -2.73279e+08 1966.01 -4.69634e+13 7.70916e+07 -1056.31 3.72944e+13 3.9499e+07 14701 GPRESSURE: 59050 3.34269e+13 -2.73279e+08 1936.91 -4.69634e+13 7.70916e+07 -1069.06 3.72944e+13 3.9499e+07 14738.5 PRESSAVG: 59050 3.34269e+13 -2.73278e+08 1888.3 -4.69634e+13 7.70918e+07 -1440.83 3.72944e+13 3.94991e+07 14244.7 GPRESSAVG: 59050 3.34269e+13 -2.73278e+08 1885.56 -4.69634e+13 7.70918e+07 -1436.47 3.72944e+13 3.94991e+07 14243.1 ENERGY: 59050 7205.6819 13002.1413 5837.1904 85.4494 -31392.4633 99999999.9999 0.0000 0.0000 8549.3432 99999999.9999 305.2523 99999999.9999 99999999.9999 300.9992 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59100 3.34269e+13 -2.73278e+08 3182.3 -4.69634e+13 7.70914e+07 -838.337 3.72944e+13 3.94989e+07 13467.3 GPRESSURE: 59100 3.34269e+13 -2.73278e+08 3090 -4.69634e+13 7.70913e+07 -859.766 3.72944e+13 3.94988e+07 13436.8 PRESSAVG: 59100 3.34269e+13 -2.73279e+08 1884.25 -4.69634e+13 7.70914e+07 -934.044 3.72944e+13 3.94992e+07 14445 GPRESSAVG: 59100 3.34269e+13 -2.73279e+08 1886.87 -4.69634e+13 7.70914e+07 -939.146 3.72944e+13 3.94992e+07 14441.9 ENERGY: 59100 7214.5476 13025.8390 5885.9161 87.0935 -31422.9213 99999999.9999 0.0000 0.0000 8433.9236 99999999.9999 301.1312 99999999.9999 99999999.9999 301.2585 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59150 3.34269e+13 -2.73278e+08 1421.2 -4.69634e+13 7.70919e+07 -2346.46 3.72944e+13 3.9499e+07 13060.1 GPRESSURE: 59150 3.34269e+13 -2.73278e+08 1477.51 -4.69634e+13 7.70919e+07 -2354.25 3.72944e+13 3.94991e+07 13096.5 PRESSAVG: 59150 3.34269e+13 -2.73279e+08 1962.61 -4.69634e+13 7.70913e+07 -1352.55 3.72944e+13 3.94993e+07 13872 GPRESSAVG: 59150 3.34269e+13 -2.73279e+08 1960.51 -4.69634e+13 7.70913e+07 -1348.99 3.72944e+13 3.94993e+07 13865.9 ENERGY: 59150 7209.2474 12989.0278 5845.3252 86.5044 -31400.4271 99999999.9999 0.0000 0.0000 8433.0272 99999999.9999 301.0992 99999999.9999 99999999.9999 300.6480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59200 3.34269e+13 -2.73278e+08 2383.94 -4.69634e+13 7.7092e+07 -784.322 3.72944e+13 3.94995e+07 14507.2 GPRESSURE: 59200 3.34269e+13 -2.73278e+08 2391.85 -4.69634e+13 7.7092e+07 -804.196 3.72944e+13 3.94995e+07 14486.4 PRESSAVG: 59200 3.34269e+13 -2.73278e+08 1872.8 -4.69634e+13 7.70918e+07 -1239.26 3.72944e+13 3.94991e+07 14206.9 GPRESSAVG: 59200 3.34269e+13 -2.73278e+08 1873.56 -4.69634e+13 7.70918e+07 -1237.27 3.72944e+13 3.94991e+07 14207.3 ENERGY: 59200 7229.0298 12944.4826 5805.3751 106.7291 -31401.2591 99999999.9999 0.0000 0.0000 8466.0981 99999999.9999 302.2800 99999999.9999 99999999.9999 299.5561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59250 3.34269e+13 -2.73279e+08 2219.33 -4.69634e+13 7.70914e+07 -1387.45 3.72944e+13 3.94989e+07 15503.2 GPRESSURE: 59250 3.34269e+13 -2.73279e+08 2236.76 -4.69634e+13 7.70914e+07 -1408.7 3.72944e+13 3.9499e+07 15513.5 PRESSAVG: 59250 3.34269e+13 -2.73279e+08 1893.91 -4.69634e+13 7.70911e+07 -1366.18 3.72944e+13 3.94987e+07 14660.3 GPRESSAVG: 59250 3.34269e+13 -2.73279e+08 1895.2 -4.69634e+13 7.70911e+07 -1371.25 3.72944e+13 3.94987e+07 14652.3 ENERGY: 59250 7154.8696 13071.7759 5826.5947 96.5093 -31389.7964 99999999.9999 0.0000 0.0000 8418.0541 99999999.9999 300.5646 99999999.9999 99999999.9999 299.9722 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59300 3.34269e+13 -2.73278e+08 1805.4 -4.69634e+13 7.70912e+07 -666.342 3.72944e+13 3.95005e+07 14485.6 GPRESSURE: 59300 3.34269e+13 -2.73278e+08 1858.64 -4.69634e+13 7.70912e+07 -723.686 3.72944e+13 3.95005e+07 14471.6 PRESSAVG: 59300 3.34269e+13 -2.73278e+08 1772.52 -4.69634e+13 7.70914e+07 -870.914 3.72944e+13 3.94993e+07 14060.9 GPRESSAVG: 59300 3.34269e+13 -2.73278e+08 1773.99 -4.69634e+13 7.70914e+07 -869.769 3.72944e+13 3.94993e+07 14057.3 ENERGY: 59300 7197.3084 13081.8477 5786.5615 81.4643 -31405.9995 99999999.9999 0.0000 0.0000 8424.1960 99999999.9999 300.7839 99999999.9999 99999999.9999 300.4872 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59350 3.34269e+13 -2.73279e+08 2167.94 -4.69634e+13 7.70912e+07 -859.169 3.72944e+13 3.94993e+07 13315.6 GPRESSURE: 59350 3.34269e+13 -2.73279e+08 2113.87 -4.69634e+13 7.70912e+07 -859.263 3.72944e+13 3.94993e+07 13343.8 PRESSAVG: 59350 3.34269e+13 -2.73278e+08 1948.9 -4.69634e+13 7.70918e+07 -1417.03 3.72944e+13 3.94992e+07 14625.8 GPRESSAVG: 59350 3.34269e+13 -2.73278e+08 1950.26 -4.69634e+13 7.70918e+07 -1415.33 3.72944e+13 3.94992e+07 14624.5 ENERGY: 59350 7212.0031 13035.4540 5811.5031 93.4344 -31404.7580 99999999.9999 0.0000 0.0000 8383.7684 99999999.9999 299.3404 99999999.9999 99999999.9999 300.4703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59400 3.34269e+13 -2.73277e+08 2167.87 -4.69634e+13 7.70917e+07 -1317.29 3.72944e+13 3.94999e+07 14312.3 GPRESSURE: 59400 3.34269e+13 -2.73277e+08 2174.25 -4.69634e+13 7.70916e+07 -1305.54 3.72944e+13 3.94999e+07 14354.3 PRESSAVG: 59400 3.34269e+13 -2.73279e+08 1823.86 -4.69634e+13 7.70913e+07 -1067.22 3.72944e+13 3.94991e+07 14066.5 GPRESSAVG: 59400 3.34269e+13 -2.73279e+08 1820.77 -4.69634e+13 7.70913e+07 -1066.62 3.72944e+13 3.94991e+07 14063 ENERGY: 59400 7184.2149 12995.3312 5820.0710 84.1370 -31390.5681 99999999.9999 0.0000 0.0000 8459.5149 99999999.9999 302.0449 99999999.9999 99999999.9999 299.7990 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59450 3.34269e+13 -2.73278e+08 2167.15 -4.69634e+13 7.70917e+07 -1407.51 3.72944e+13 3.9499e+07 14751.2 GPRESSURE: 59450 3.34269e+13 -2.73278e+08 2219.06 -4.69634e+13 7.70917e+07 -1420.01 3.72944e+13 3.94992e+07 14682.6 PRESSAVG: 59450 3.34269e+13 -2.73279e+08 2220.56 -4.69634e+13 7.70916e+07 -1292.47 3.72944e+13 3.94995e+07 14219.6 GPRESSAVG: 59450 3.34269e+13 -2.73279e+08 2221.04 -4.69634e+13 7.70916e+07 -1290.17 3.72944e+13 3.94995e+07 14216.1 ENERGY: 59450 7184.2103 13074.1970 5803.3232 100.4568 -31372.7248 99999999.9999 0.0000 0.0000 8301.2272 99999999.9999 296.3933 99999999.9999 99999999.9999 299.4915 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59500 3.34269e+13 -2.73279e+08 1785.86 -4.69634e+13 7.70909e+07 -1536.99 3.72944e+13 3.94995e+07 14393.5 GPRESSURE: 59500 3.34269e+13 -2.73278e+08 1755.75 -4.69634e+13 7.70908e+07 -1499.73 3.72944e+13 3.94995e+07 14458.8 PRESSAVG: 59500 3.34269e+13 -2.73279e+08 1994.7 -4.69634e+13 7.70915e+07 -1296.1 3.72944e+13 3.94993e+07 14131.7 GPRESSAVG: 59500 3.34269e+13 -2.73279e+08 1996.68 -4.69634e+13 7.70915e+07 -1298.87 3.72944e+13 3.94993e+07 14129.4 TIMING: 59500 CPU: 2015.08, 0.0331985/step Wall: 2015.08, 0.0331985/step, 1.76598 hours remaining, 70104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59500 7235.4615 12981.9156 5801.6035 82.2274 -31376.0167 99999999.9999 0.0000 0.0000 8401.3680 99999999.9999 299.9688 99999999.9999 99999999.9999 298.7587 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59550 3.34269e+13 -2.73279e+08 1685.38 -4.69634e+13 7.7091e+07 -2333.1 3.72944e+13 3.94996e+07 14036.6 GPRESSURE: 59550 3.34269e+13 -2.73279e+08 1672.11 -4.69634e+13 7.7091e+07 -2314.58 3.72944e+13 3.94996e+07 14021.1 PRESSAVG: 59550 3.34269e+13 -2.73279e+08 1721.51 -4.69634e+13 7.70913e+07 -1436.15 3.72944e+13 3.94993e+07 14379.5 GPRESSAVG: 59550 3.34269e+13 -2.73279e+08 1721.01 -4.69634e+13 7.70913e+07 -1431.95 3.72944e+13 3.94993e+07 14374.9 ENERGY: 59550 7207.9859 13040.8230 5794.6199 85.9647 -31356.0254 99999999.9999 0.0000 0.0000 8327.2226 99999999.9999 297.3215 99999999.9999 99999999.9999 299.2946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59600 3.34269e+13 -2.73278e+08 1343.58 -4.69634e+13 7.70905e+07 -1343.17 3.72944e+13 3.94987e+07 13627.7 GPRESSURE: 59600 3.34269e+13 -2.73278e+08 1364.7 -4.69634e+13 7.70906e+07 -1376.5 3.72944e+13 3.94988e+07 13602 PRESSAVG: 59600 3.34269e+13 -2.73279e+08 2054.27 -4.69634e+13 7.70913e+07 -1620.29 3.72944e+13 3.94994e+07 14323.2 GPRESSAVG: 59600 3.34269e+13 -2.73279e+08 2052.96 -4.69634e+13 7.70913e+07 -1622.83 3.72944e+13 3.94994e+07 14319.9 ENERGY: 59600 7179.6930 13021.4462 5844.7639 87.8489 -31400.3826 99999999.9999 0.0000 0.0000 8430.7950 99999999.9999 301.0195 99999999.9999 99999999.9999 300.2496 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59650 3.34269e+13 -2.7328e+08 1972.59 -4.69634e+13 7.70916e+07 -998.566 3.72944e+13 3.94991e+07 15582.6 GPRESSURE: 59650 3.34269e+13 -2.7328e+08 1939.91 -4.69634e+13 7.70916e+07 -966.418 3.72944e+13 3.94991e+07 15654.2 PRESSAVG: 59650 3.34269e+13 -2.73278e+08 1629.83 -4.69634e+13 7.70913e+07 -938.472 3.72944e+13 3.94995e+07 14229.7 GPRESSAVG: 59650 3.34269e+13 -2.73278e+08 1629.56 -4.69634e+13 7.70913e+07 -937.982 3.72944e+13 3.94995e+07 14226.1 ENERGY: 59650 7211.5889 13062.6470 5831.4203 92.9938 -31393.9077 99999999.9999 0.0000 0.0000 8359.0654 99999999.9999 298.4584 99999999.9999 99999999.9999 300.4546 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59700 3.34269e+13 -2.73278e+08 2273.11 -4.69634e+13 7.70918e+07 -1679.3 3.72944e+13 3.94997e+07 14307.6 GPRESSURE: 59700 3.34269e+13 -2.73278e+08 2204.83 -4.69634e+13 7.70918e+07 -1781.1 3.72944e+13 3.94997e+07 14299.9 PRESSAVG: 59700 3.34269e+13 -2.73279e+08 2081.77 -4.69634e+13 7.70918e+07 -1330.26 3.72944e+13 3.94989e+07 14270.8 GPRESSAVG: 59700 3.34269e+13 -2.73279e+08 2082.01 -4.69634e+13 7.70918e+07 -1331.16 3.72944e+13 3.94989e+07 14272.3 ENERGY: 59700 7176.5148 13173.9878 5790.2338 80.0056 -31403.1781 99999999.9999 0.0000 0.0000 8341.1252 99999999.9999 297.8179 99999999.9999 99999999.9999 300.7201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59750 3.34269e+13 -2.73279e+08 2113.27 -4.69634e+13 7.70916e+07 -1600.41 3.72944e+13 3.95003e+07 13709.1 GPRESSURE: 59750 3.34269e+13 -2.73279e+08 2095.46 -4.69634e+13 7.70915e+07 -1680.82 3.72944e+13 3.95003e+07 13667.2 PRESSAVG: 59750 3.34269e+13 -2.73279e+08 1664.82 -4.69634e+13 7.70916e+07 -1397.06 3.72944e+13 3.94993e+07 14271.4 GPRESSAVG: 59750 3.34269e+13 -2.73279e+08 1661.43 -4.69634e+13 7.70916e+07 -1398.69 3.72944e+13 3.94993e+07 14264.4 ENERGY: 59750 7228.1734 13079.2439 5796.0142 90.2571 -31380.8325 99999999.9999 0.0000 0.0000 8388.7002 99999999.9999 299.5165 99999999.9999 99999999.9999 300.8462 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59800 3.34269e+13 -2.73279e+08 1796.53 -4.69634e+13 7.70916e+07 -1348.32 3.72944e+13 3.95003e+07 13957.5 GPRESSURE: 59800 3.34269e+13 -2.73279e+08 1840.69 -4.69634e+13 7.70916e+07 -1261.56 3.72944e+13 3.95003e+07 14002.1 PRESSAVG: 59800 3.34269e+13 -2.73279e+08 1939.8 -4.69634e+13 7.70912e+07 -1172.97 3.72944e+13 3.94997e+07 14540 GPRESSAVG: 59800 3.34269e+13 -2.73279e+08 1946.09 -4.69634e+13 7.70912e+07 -1169.53 3.72944e+13 3.94997e+07 14533.6 ENERGY: 59800 7206.4804 12991.5521 5784.7725 94.3360 -31373.5653 99999999.9999 0.0000 0.0000 8514.4828 99999999.9999 304.0076 99999999.9999 99999999.9999 300.6907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59850 3.34269e+13 -2.73279e+08 1427.81 -4.69634e+13 7.70911e+07 -654.327 3.72944e+13 3.94987e+07 13337.1 GPRESSURE: 59850 3.34269e+13 -2.73279e+08 1448.1 -4.69634e+13 7.70911e+07 -704.766 3.72944e+13 3.94987e+07 13327.8 PRESSAVG: 59850 3.34269e+13 -2.73279e+08 1808.46 -4.69634e+13 7.70913e+07 -1053.55 3.72944e+13 3.94987e+07 14013.8 GPRESSAVG: 59850 3.34269e+13 -2.73279e+08 1806.73 -4.69634e+13 7.70913e+07 -1052.75 3.72944e+13 3.94988e+07 14014.2 ENERGY: 59850 7197.5691 13022.2449 5831.1815 88.5746 -31349.6248 99999999.9999 0.0000 0.0000 8417.5180 99999999.9999 300.5455 99999999.9999 99999999.9999 300.5460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59900 3.34269e+13 -2.73279e+08 1830.59 -4.69634e+13 7.70913e+07 -1160.81 3.72944e+13 3.94993e+07 14931.6 GPRESSURE: 59900 3.34269e+13 -2.73279e+08 1825.38 -4.69634e+13 7.70913e+07 -1150.41 3.72944e+13 3.94993e+07 14910.6 PRESSAVG: 59900 3.34269e+13 -2.73279e+08 1955.41 -4.69634e+13 7.70915e+07 -1068.78 3.72944e+13 3.94999e+07 14014.9 GPRESSAVG: 59900 3.34269e+13 -2.73279e+08 1954.07 -4.69634e+13 7.70915e+07 -1074.59 3.72944e+13 3.94999e+07 14006.6 ENERGY: 59900 7161.7374 13042.3508 5829.2488 94.0076 -31395.7388 99999999.9999 0.0000 0.0000 8511.8737 99999999.9999 303.9144 99999999.9999 99999999.9999 300.6296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 59950 3.34269e+13 -2.73279e+08 1277.88 -4.69634e+13 7.70908e+07 -782.998 3.72944e+13 3.94978e+07 13346 GPRESSURE: 59950 3.34269e+13 -2.73279e+08 1302 -4.69634e+13 7.70906e+07 -787.908 3.72944e+13 3.94979e+07 13446.1 PRESSAVG: 59950 3.34269e+13 -2.73279e+08 1981.49 -4.69634e+13 7.70915e+07 -1190.37 3.72944e+13 3.94985e+07 14455.1 GPRESSAVG: 59950 3.34269e+13 -2.73279e+08 1984.47 -4.69634e+13 7.70915e+07 -1185.89 3.72944e+13 3.94985e+07 14454.9 ENERGY: 59950 7163.0683 13019.4645 5847.0515 78.3822 -31381.8698 99999999.9999 0.0000 0.0000 8420.6321 99999999.9999 300.6566 99999999.9999 99999999.9999 301.9881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60000 3.34269e+13 -2.73279e+08 2023.14 -4.69634e+13 7.70915e+07 -1318.83 3.72944e+13 3.94984e+07 15077 GPRESSURE: 60000 3.34269e+13 -2.73279e+08 1971.41 -4.69634e+13 7.70915e+07 -1325.46 3.72944e+13 3.94984e+07 15087.1 PRESSAVG: 60000 3.34269e+13 -2.73278e+08 1746.14 -4.69634e+13 7.70913e+07 -1471.45 3.72944e+13 3.94998e+07 14494.2 GPRESSAVG: 60000 3.34269e+13 -2.73278e+08 1743.29 -4.69634e+13 7.70913e+07 -1471.48 3.72944e+13 3.94998e+07 14493.3 TIMING: 60000 CPU: 2031.58, 0.0330071/step Wall: 2031.58, 0.0330071/step, 1.75121 hours remaining, 70227 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 7201.4507 13082.9665 5848.2608 91.0007 -31356.8911 99999999.9999 0.0000 0.0000 8414.3426 99999999.9999 300.4321 99999999.9999 99999999.9999 301.6530 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60050 3.34269e+13 -2.73279e+08 2229.27 -4.69634e+13 7.70906e+07 -962.649 3.72944e+13 3.94996e+07 14081.2 GPRESSURE: 60050 3.34269e+13 -2.73278e+08 2235.68 -4.69634e+13 7.70906e+07 -951.891 3.72944e+13 3.94996e+07 14080.7 PRESSAVG: 60050 3.34269e+13 -2.73279e+08 2018.65 -4.69634e+13 7.70916e+07 -1330.91 3.72944e+13 3.94999e+07 14502.1 GPRESSAVG: 60050 3.34269e+13 -2.73279e+08 2022.99 -4.69634e+13 7.70916e+07 -1335.15 3.72944e+13 3.94999e+07 14496.8 ENERGY: 60050 7196.7082 13073.3531 5841.3245 86.6695 -31417.0485 99999999.9999 0.0000 0.0000 8424.5773 99999999.9999 300.7975 99999999.9999 99999999.9999 301.1528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60100 3.34269e+13 -2.73279e+08 997.811 -4.69634e+13 7.7091e+07 -1281.03 3.72944e+13 3.94973e+07 14475.5 GPRESSURE: 60100 3.34269e+13 -2.73279e+08 1018.04 -4.69634e+13 7.7091e+07 -1286.07 3.72944e+13 3.94973e+07 14469.5 PRESSAVG: 60100 3.34269e+13 -2.73279e+08 2315.32 -4.69634e+13 7.70911e+07 -1523.57 3.72944e+13 3.94989e+07 14405 GPRESSAVG: 60100 3.34269e+13 -2.73279e+08 2313.88 -4.69634e+13 7.70911e+07 -1520.59 3.72944e+13 3.94989e+07 14399.7 ENERGY: 60100 7157.0045 13039.9830 5833.6419 84.5784 -31387.1458 99999999.9999 0.0000 0.0000 8414.9875 99999999.9999 300.4551 99999999.9999 99999999.9999 300.4043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60150 3.34269e+13 -2.73279e+08 1446.62 -4.69634e+13 7.7091e+07 -653.695 3.72944e+13 3.94995e+07 13921.4 GPRESSURE: 60150 3.34269e+13 -2.73279e+08 1376.1 -4.69634e+13 7.70911e+07 -672.194 3.72944e+13 3.94995e+07 13886.1 PRESSAVG: 60150 3.34269e+13 -2.73279e+08 1719.39 -4.69634e+13 7.70913e+07 -1197.67 3.72944e+13 3.94991e+07 14346.4 GPRESSAVG: 60150 3.34269e+13 -2.73279e+08 1719.48 -4.69634e+13 7.70913e+07 -1201.52 3.72944e+13 3.94991e+07 14347.2 ENERGY: 60150 7182.9322 13078.1464 5783.9782 92.0860 -31387.8092 99999999.9999 0.0000 0.0000 8439.2152 99999999.9999 301.3202 99999999.9999 99999999.9999 300.9413 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60200 3.34269e+13 -2.73278e+08 2172.43 -4.69634e+13 7.70913e+07 -901.68 3.72944e+13 3.94993e+07 13119.5 GPRESSURE: 60200 3.34269e+13 -2.73278e+08 2157.88 -4.69634e+13 7.70913e+07 -847.305 3.72944e+13 3.94994e+07 13030.4 PRESSAVG: 60200 3.34269e+13 -2.73279e+08 1890.38 -4.69634e+13 7.70914e+07 -1306.76 3.72944e+13 3.94992e+07 13949.8 GPRESSAVG: 60200 3.34269e+13 -2.73279e+08 1886.03 -4.69634e+13 7.70914e+07 -1300.74 3.72944e+13 3.94992e+07 13941.9 ENERGY: 60200 7241.0239 13000.6312 5802.7731 92.8082 -31408.1862 99999999.9999 0.0000 0.0000 8455.3784 99999999.9999 301.8973 99999999.9999 99999999.9999 300.5585 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60250 3.34269e+13 -2.73279e+08 2179.49 -4.69634e+13 7.70916e+07 -1355.3 3.72944e+13 3.94984e+07 14278.4 GPRESSURE: 60250 3.34269e+13 -2.73279e+08 2200.44 -4.69634e+13 7.70915e+07 -1367.09 3.72944e+13 3.94985e+07 14221.6 PRESSAVG: 60250 3.34269e+13 -2.73279e+08 2208.6 -4.69634e+13 7.70916e+07 -1043.44 3.72944e+13 3.94993e+07 14254.1 GPRESSAVG: 60250 3.34269e+13 -2.73279e+08 2210.99 -4.69634e+13 7.70916e+07 -1049.54 3.72944e+13 3.94994e+07 14247.6 ENERGY: 60250 7199.7788 13119.0606 5790.5539 88.8051 -31386.4413 99999999.9999 0.0000 0.0000 8486.0912 99999999.9999 302.9939 99999999.9999 99999999.9999 301.2653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60300 3.34269e+13 -2.73279e+08 2980.44 -4.69634e+13 7.70915e+07 -1658.15 3.72944e+13 3.95009e+07 13788.2 GPRESSURE: 60300 3.34269e+13 -2.73279e+08 2914.45 -4.69634e+13 7.70915e+07 -1657.78 3.72944e+13 3.95009e+07 13782.7 PRESSAVG: 60300 3.34269e+13 -2.73279e+08 1833.42 -4.69634e+13 7.70916e+07 -1162.27 3.72944e+13 3.94995e+07 14164.8 GPRESSAVG: 60300 3.34269e+13 -2.73279e+08 1834.91 -4.69634e+13 7.70915e+07 -1158.37 3.72944e+13 3.94995e+07 14164 ENERGY: 60300 7159.9618 13120.1895 5852.7791 102.4854 -31397.6722 99999999.9999 0.0000 0.0000 8435.6418 99999999.9999 301.1926 99999999.9999 99999999.9999 302.2442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60350 3.34269e+13 -2.73279e+08 1451.09 -4.69634e+13 7.70918e+07 -993.173 3.72944e+13 3.94991e+07 14424.7 GPRESSURE: 60350 3.34269e+13 -2.73279e+08 1410.44 -4.69634e+13 7.70919e+07 -1012.92 3.72944e+13 3.94992e+07 14343.4 PRESSAVG: 60350 3.34269e+13 -2.73279e+08 1980.38 -4.69634e+13 7.70914e+07 -1349.23 3.72944e+13 3.94997e+07 14213.1 GPRESSAVG: 60350 3.34269e+13 -2.73279e+08 1978.4 -4.69634e+13 7.70914e+07 -1348.13 3.72944e+13 3.94997e+07 14207.7 ENERGY: 60350 7257.1389 12994.3500 5823.3216 90.0219 -31415.1173 99999999.9999 0.0000 0.0000 8429.3158 99999999.9999 300.9667 99999999.9999 99999999.9999 301.6847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2070.87 LOAD: AVG 2.99458 MAX 3.12953 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.968835 LDB: TIME 2070.87 LOAD: AVG 2.99458 MAX 3.04925 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.968835 PRESSURE: 60400 3.34269e+13 -2.73278e+08 1541.2 -4.69634e+13 7.70908e+07 -872.489 3.72944e+13 3.94999e+07 13555.7 GPRESSURE: 60400 3.34269e+13 -2.73278e+08 1595.55 -4.69634e+13 7.70908e+07 -948.795 3.72944e+13 3.94999e+07 13534.7 PRESSAVG: 60400 3.34269e+13 -2.73279e+08 1598.56 -4.69634e+13 7.70915e+07 -1205.94 3.72944e+13 3.94993e+07 14229.8 GPRESSAVG: 60400 3.34269e+13 -2.73279e+08 1600.98 -4.69634e+13 7.70914e+07 -1208.31 3.72944e+13 3.94993e+07 14222.6 ENERGY: 60400 7225.3619 13017.6484 5812.8440 90.0169 -31390.6259 99999999.9999 0.0000 0.0000 8393.2385 99999999.9999 299.6786 99999999.9999 99999999.9999 300.1892 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60450 3.34269e+13 -2.73279e+08 2136.21 -4.69634e+13 7.70916e+07 -1375.95 3.72944e+13 3.94997e+07 15043.2 GPRESSURE: 60450 3.34269e+13 -2.73279e+08 2147.56 -4.69634e+13 7.70916e+07 -1386.1 3.72944e+13 3.94998e+07 15048.4 PRESSAVG: 60450 3.34269e+13 -2.73279e+08 2142.45 -4.69634e+13 7.70913e+07 -1282.37 3.72944e+13 3.94991e+07 14514.2 GPRESSAVG: 60450 3.34269e+13 -2.73279e+08 2141.1 -4.69634e+13 7.70913e+07 -1284.61 3.72944e+13 3.94991e+07 14513.3 ENERGY: 60450 7171.8679 13158.4499 5811.7780 89.6631 -31425.8407 99999999.9999 0.0000 0.0000 8337.1940 99999999.9999 297.6775 99999999.9999 99999999.9999 300.5150 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60500 3.34269e+13 -2.73278e+08 1670.36 -4.69634e+13 7.70923e+07 -1628.62 3.72944e+13 3.95e+07 13345.8 GPRESSURE: 60500 3.34269e+13 -2.73278e+08 1652.21 -4.69634e+13 7.70923e+07 -1609.49 3.72944e+13 3.95001e+07 13350.7 PRESSAVG: 60500 3.34269e+13 -2.73278e+08 1774.8 -4.69634e+13 7.70918e+07 -1341.39 3.72944e+13 3.94989e+07 14236.9 GPRESSAVG: 60500 3.34269e+13 -2.73278e+08 1774.64 -4.69634e+13 7.70918e+07 -1341.84 3.72944e+13 3.94989e+07 14234.3 TIMING: 60500 CPU: 2048.21, 0.0332527/step Wall: 2048.21, 0.0332527/step, 1.75962 hours remaining, 70152 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60500 7184.2762 13010.9250 5786.9378 86.6837 -31398.9949 99999999.9999 0.0000 0.0000 8361.5736 99999999.9999 298.5480 99999999.9999 99999999.9999 299.0161 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60550 3.34269e+13 -2.7328e+08 2156.42 -4.69634e+13 7.70922e+07 -1116.11 3.72944e+13 3.94994e+07 14423.2 GPRESSURE: 60550 3.34269e+13 -2.73279e+08 2185.75 -4.69634e+13 7.70922e+07 -1125.48 3.72944e+13 3.94993e+07 14447.3 PRESSAVG: 60550 3.34269e+13 -2.73279e+08 1629.59 -4.69634e+13 7.70916e+07 -1105.68 3.72944e+13 3.94994e+07 14387.6 GPRESSAVG: 60550 3.34269e+13 -2.73279e+08 1631.46 -4.69634e+13 7.70916e+07 -1102.6 3.72944e+13 3.94994e+07 14380 ENERGY: 60550 7214.3159 12992.7386 5795.3836 87.6356 -31385.5950 99999999.9999 0.0000 0.0000 8370.1250 99999999.9999 298.8533 99999999.9999 99999999.9999 298.9511 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60600 3.34269e+13 -2.73278e+08 1990.18 -4.69634e+13 7.70919e+07 -1373.07 3.72944e+13 3.94993e+07 13728 GPRESSURE: 60600 3.34269e+13 -2.73278e+08 2040.22 -4.69634e+13 7.70919e+07 -1359.95 3.72944e+13 3.94993e+07 13827.9 PRESSAVG: 60600 3.34269e+13 -2.73278e+08 1989.95 -4.69634e+13 7.70911e+07 -1612.45 3.72944e+13 3.94994e+07 14417.5 GPRESSAVG: 60600 3.34269e+13 -2.73278e+08 1986.79 -4.69634e+13 7.70911e+07 -1613.28 3.72944e+13 3.94994e+07 14416.4 ENERGY: 60600 7180.9047 12969.4240 5833.6072 104.9208 -31378.4840 99999999.9999 0.0000 0.0000 8346.9338 99999999.9999 298.0253 99999999.9999 99999999.9999 298.2814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60650 3.34269e+13 -2.73278e+08 1340.98 -4.69634e+13 7.70898e+07 -860.25 3.72944e+13 3.94986e+07 15471.3 GPRESSURE: 60650 3.34269e+13 -2.73278e+08 1332.56 -4.69634e+13 7.70898e+07 -845.505 3.72944e+13 3.94987e+07 15438.1 PRESSAVG: 60650 3.34269e+13 -2.73278e+08 2016.56 -4.69634e+13 7.70912e+07 -951.955 3.72944e+13 3.94996e+07 13829.5 GPRESSAVG: 60650 3.34269e+13 -2.73278e+08 2017.26 -4.69634e+13 7.70912e+07 -951.328 3.72944e+13 3.94996e+07 13826.5 ENERGY: 60650 7197.4012 13007.7642 5832.7282 97.9552 -31424.2015 99999999.9999 0.0000 0.0000 8289.9088 99999999.9999 295.9892 99999999.9999 99999999.9999 297.6188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60700 3.34269e+13 -2.73279e+08 2038.79 -4.69634e+13 7.70914e+07 -955.165 3.72944e+13 3.94988e+07 14156.1 GPRESSURE: 60700 3.34269e+13 -2.73279e+08 1997.58 -4.69634e+13 7.70913e+07 -906.226 3.72944e+13 3.94988e+07 14231.1 PRESSAVG: 60700 3.34269e+13 -2.73278e+08 1958.56 -4.69634e+13 7.70913e+07 -1249.7 3.72944e+13 3.9499e+07 14451.1 GPRESSAVG: 60700 3.34269e+13 -2.73278e+08 1961.57 -4.69634e+13 7.70913e+07 -1251.09 3.72944e+13 3.9499e+07 14443.3 ENERGY: 60700 7173.3299 12956.6785 5831.9590 93.5492 -31421.7412 99999999.9999 0.0000 0.0000 8366.6120 99999999.9999 298.7279 99999999.9999 99999999.9999 297.7252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60750 3.34269e+13 -2.73279e+08 1864.9 -4.69634e+13 7.70911e+07 -1186.64 3.72944e+13 3.94998e+07 13692.1 GPRESSURE: 60750 3.34269e+13 -2.73279e+08 1909.15 -4.69634e+13 7.7091e+07 -1152.47 3.72944e+13 3.94997e+07 13735.9 PRESSAVG: 60750 3.34269e+13 -2.73279e+08 1872.71 -4.69634e+13 7.70915e+07 -1180.32 3.72944e+13 3.94995e+07 14503.9 GPRESSAVG: 60750 3.34269e+13 -2.73279e+08 1870.39 -4.69634e+13 7.70915e+07 -1180.28 3.72944e+13 3.94995e+07 14502.6 ENERGY: 60750 7162.1268 12965.9263 5788.2593 86.7463 -31382.2750 99999999.9999 0.0000 0.0000 8344.2043 99999999.9999 297.9278 99999999.9999 99999999.9999 296.8096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60800 3.34269e+13 -2.73279e+08 2087.91 -4.69634e+13 7.70911e+07 -551.201 3.72944e+13 3.95002e+07 14600.1 GPRESSURE: 60800 3.34269e+13 -2.73279e+08 2073.71 -4.69634e+13 7.70911e+07 -534.112 3.72944e+13 3.95002e+07 14591.5 PRESSAVG: 60800 3.34269e+13 -2.73279e+08 1701.8 -4.69634e+13 7.70915e+07 -1202.26 3.72944e+13 3.94991e+07 14173.2 GPRESSAVG: 60800 3.34269e+13 -2.73279e+08 1705.68 -4.69634e+13 7.70915e+07 -1205.23 3.72944e+13 3.94991e+07 14167.2 ENERGY: 60800 7181.4154 12883.2498 5776.8203 100.7626 -31401.7289 99999999.9999 0.0000 0.0000 8452.5777 99999999.9999 301.7973 99999999.9999 99999999.9999 297.2913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60850 3.34269e+13 -2.73278e+08 2198.82 -4.69634e+13 7.70911e+07 -1659.86 3.72944e+13 3.95e+07 13261.8 GPRESSURE: 60850 3.34269e+13 -2.73278e+08 2199.02 -4.69634e+13 7.70911e+07 -1649.96 3.72944e+13 3.95001e+07 13202.6 PRESSAVG: 60850 3.34269e+13 -2.73279e+08 1786.69 -4.69634e+13 7.70918e+07 -1169.87 3.72944e+13 3.94997e+07 14368.7 GPRESSAVG: 60850 3.34269e+13 -2.73279e+08 1785.74 -4.69634e+13 7.70918e+07 -1165.99 3.72944e+13 3.94997e+07 14362.9 ENERGY: 60850 7188.0627 13057.8486 5782.5536 87.9362 -31368.6966 99999999.9999 0.0000 0.0000 8257.3454 99999999.9999 294.8265 99999999.9999 99999999.9999 299.0092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60900 3.34269e+13 -2.73278e+08 1232.03 -4.69634e+13 7.70924e+07 -987.237 3.72944e+13 3.94993e+07 15146.4 GPRESSURE: 60900 3.34269e+13 -2.73278e+08 1235.9 -4.69634e+13 7.70924e+07 -1048.05 3.72944e+13 3.94993e+07 15147.3 PRESSAVG: 60900 3.34269e+13 -2.73278e+08 2050.94 -4.69634e+13 7.70916e+07 -1495.86 3.72944e+13 3.94992e+07 14606.8 GPRESSAVG: 60900 3.34269e+13 -2.73278e+08 2050.32 -4.69634e+13 7.70916e+07 -1494.7 3.72944e+13 3.94992e+07 14604.5 ENERGY: 60900 7148.0097 12914.0140 5810.0518 86.2466 -31370.4002 99999999.9999 0.0000 0.0000 8373.3997 99999999.9999 298.9702 99999999.9999 99999999.9999 297.8311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 60950 3.34269e+13 -2.73279e+08 2119.65 -4.69634e+13 7.70918e+07 -1424.32 3.72944e+13 3.9499e+07 14340.6 GPRESSURE: 60950 3.34269e+13 -2.73279e+08 2076.18 -4.69634e+13 7.70919e+07 -1410.46 3.72944e+13 3.9499e+07 14353.1 PRESSAVG: 60950 3.34269e+13 -2.73278e+08 1922.51 -4.69634e+13 7.70915e+07 -1203.93 3.72944e+13 3.94993e+07 14211 GPRESSAVG: 60950 3.34269e+13 -2.73278e+08 1924.95 -4.69634e+13 7.70915e+07 -1204.83 3.72944e+13 3.94993e+07 14209.5 ENERGY: 60950 7178.5997 13069.5439 5791.5748 86.5659 -31344.1346 99999999.9999 0.0000 0.0000 8338.7967 99999999.9999 297.7347 99999999.9999 99999999.9999 298.0183 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61000 3.34269e+13 -2.73278e+08 1777.74 -4.69634e+13 7.70918e+07 -1321.9 3.72944e+13 3.94989e+07 14743.4 GPRESSURE: 61000 3.34269e+13 -2.73279e+08 1703.06 -4.69634e+13 7.70918e+07 -1361.52 3.72944e+13 3.94988e+07 14743.6 PRESSAVG: 61000 3.34269e+13 -2.73279e+08 2233.92 -4.69634e+13 7.70916e+07 -1294.01 3.72944e+13 3.94993e+07 14246 GPRESSAVG: 61000 3.34269e+13 -2.73279e+08 2231.01 -4.69634e+13 7.70916e+07 -1296.23 3.72944e+13 3.94993e+07 14241.3 TIMING: 61000 CPU: 2064.68, 0.0329435/step Wall: 2064.68, 0.0329435/step, 1.73869 hours remaining, 70309 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61000 7281.3354 13057.2770 5817.7174 84.9523 -31422.7068 99999999.9999 0.0000 0.0000 8318.7909 99999999.9999 297.0204 99999999.9999 99999999.9999 299.9368 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61050 3.34269e+13 -2.73279e+08 1850.03 -4.69634e+13 7.70907e+07 -1006.66 3.72944e+13 3.94983e+07 15041.6 GPRESSURE: 61050 3.34269e+13 -2.73279e+08 1888.86 -4.69634e+13 7.70907e+07 -949.692 3.72944e+13 3.94983e+07 15007.9 PRESSAVG: 61050 3.34269e+13 -2.73279e+08 1694.11 -4.69634e+13 7.70909e+07 -1263.16 3.72944e+13 3.94991e+07 14364.6 GPRESSAVG: 61050 3.34269e+13 -2.73279e+08 1693.89 -4.69634e+13 7.70909e+07 -1261.39 3.72944e+13 3.94991e+07 14358.8 ENERGY: 61050 7207.0435 13032.7904 5793.7963 101.0330 -31391.1274 99999999.9999 0.0000 0.0000 8434.8210 99999999.9999 301.1633 99999999.9999 99999999.9999 300.1832 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61100 3.34269e+13 -2.7328e+08 1923.57 -4.69634e+13 7.70913e+07 -901.094 3.72944e+13 3.95004e+07 13113.4 GPRESSURE: 61100 3.34269e+13 -2.7328e+08 1956.34 -4.69634e+13 7.70914e+07 -866.557 3.72944e+13 3.95004e+07 13077.4 PRESSAVG: 61100 3.34269e+13 -2.73279e+08 1882.12 -4.69634e+13 7.70914e+07 -934.835 3.72944e+13 3.9499e+07 14325.4 GPRESSAVG: 61100 3.34269e+13 -2.73279e+08 1884.22 -4.69634e+13 7.70914e+07 -926.908 3.72944e+13 3.9499e+07 14321.6 ENERGY: 61100 7162.6606 13032.6036 5830.6546 78.9602 -31391.9041 99999999.9999 0.0000 0.0000 8328.5623 99999999.9999 297.3693 99999999.9999 99999999.9999 299.1846 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61150 3.34269e+13 -2.73278e+08 2700.51 -4.69634e+13 7.70914e+07 -368.264 3.72944e+13 3.94979e+07 13395.6 GPRESSURE: 61150 3.34269e+13 -2.73278e+08 2622.12 -4.69634e+13 7.70913e+07 -433.571 3.72944e+13 3.94978e+07 13394.2 PRESSAVG: 61150 3.34269e+13 -2.73279e+08 1748.31 -4.69634e+13 7.70917e+07 -1172.93 3.72944e+13 3.94995e+07 14272.3 GPRESSAVG: 61150 3.34269e+13 -2.73279e+08 1748.3 -4.69634e+13 7.70917e+07 -1176.47 3.72944e+13 3.94995e+07 14268 ENERGY: 61150 7184.7518 12950.0791 5825.9133 84.9628 -31407.8774 99999999.9999 0.0000 0.0000 8379.8815 99999999.9999 299.2017 99999999.9999 99999999.9999 298.3056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61200 3.34269e+13 -2.73279e+08 2176.84 -4.69634e+13 7.70906e+07 -1604.23 3.72944e+13 3.94994e+07 14821.5 GPRESSURE: 61200 3.34269e+13 -2.73279e+08 2216.82 -4.69634e+13 7.70906e+07 -1582.77 3.72944e+13 3.94994e+07 14768.4 PRESSAVG: 61200 3.34269e+13 -2.73279e+08 1853.76 -4.69634e+13 7.70918e+07 -1393.41 3.72944e+13 3.94993e+07 14496.9 GPRESSAVG: 61200 3.34269e+13 -2.73279e+08 1853.85 -4.69634e+13 7.70918e+07 -1395.14 3.72944e+13 3.94993e+07 14489.9 ENERGY: 61200 7189.0221 13018.2890 5852.1880 84.9979 -31424.6678 99999999.9999 0.0000 0.0000 8291.6568 99999999.9999 296.0516 99999999.9999 99999999.9999 298.6303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61250 3.34269e+13 -2.73278e+08 1959.76 -4.69634e+13 7.70909e+07 -1540.7 3.72944e+13 3.94999e+07 13755.7 GPRESSURE: 61250 3.34269e+13 -2.73278e+08 1925.59 -4.69634e+13 7.70909e+07 -1562.73 3.72944e+13 3.94998e+07 13802.7 PRESSAVG: 61250 3.34269e+13 -2.73278e+08 1866.08 -4.69634e+13 7.70912e+07 -1301.57 3.72944e+13 3.9499e+07 14139.5 GPRESSAVG: 61250 3.34269e+13 -2.73278e+08 1864.06 -4.69634e+13 7.70912e+07 -1297.19 3.72944e+13 3.9499e+07 14139.5 ENERGY: 61250 7185.7084 12897.3220 5851.6722 88.8870 -31421.9780 99999999.9999 0.0000 0.0000 8406.5894 99999999.9999 300.1553 99999999.9999 99999999.9999 297.8296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61300 3.34269e+13 -2.73279e+08 2421.95 -4.69634e+13 7.70919e+07 -1066.05 3.72944e+13 3.95002e+07 14215.1 GPRESSURE: 61300 3.34269e+13 -2.73279e+08 2404.92 -4.69634e+13 7.70919e+07 -1057.01 3.72944e+13 3.95002e+07 14220.1 PRESSAVG: 61300 3.34269e+13 -2.73279e+08 2347.64 -4.69634e+13 7.70912e+07 -1379.21 3.72944e+13 3.94991e+07 14238 GPRESSAVG: 61300 3.34269e+13 -2.73279e+08 2347.12 -4.69634e+13 7.70912e+07 -1387.5 3.72944e+13 3.94991e+07 14235.8 ENERGY: 61300 7189.3674 13048.2033 5781.8413 89.9328 -31377.9268 99999999.9999 0.0000 0.0000 8301.2668 99999999.9999 296.3947 99999999.9999 99999999.9999 298.2794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61350 3.34269e+13 -2.73279e+08 2115.02 -4.69634e+13 7.70915e+07 -850.611 3.72944e+13 3.94986e+07 14288.5 GPRESSURE: 61350 3.34269e+13 -2.73279e+08 2118.06 -4.69634e+13 7.70915e+07 -864.777 3.72944e+13 3.94986e+07 14244.6 PRESSAVG: 61350 3.34269e+13 -2.73279e+08 1882.26 -4.69634e+13 7.70916e+07 -1017.68 3.72944e+13 3.94997e+07 14199.6 GPRESSAVG: 61350 3.34269e+13 -2.73279e+08 1881.6 -4.69634e+13 7.70916e+07 -1010.23 3.72944e+13 3.94997e+07 14195.2 ENERGY: 61350 7135.3460 13071.8867 5818.4474 96.9714 -31387.8978 99999999.9999 0.0000 0.0000 8440.4693 99999999.9999 301.3649 99999999.9999 99999999.9999 298.8543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61400 3.34269e+13 -2.73278e+08 1732.72 -4.69634e+13 7.7091e+07 -1621.01 3.72944e+13 3.94995e+07 13323.4 GPRESSURE: 61400 3.34269e+13 -2.73278e+08 1701.46 -4.69634e+13 7.70911e+07 -1636.69 3.72944e+13 3.94995e+07 13312.7 PRESSAVG: 61400 3.34269e+13 -2.73278e+08 2130.73 -4.69634e+13 7.70912e+07 -1234.87 3.72944e+13 3.94997e+07 14255.5 GPRESSAVG: 61400 3.34269e+13 -2.73278e+08 2131.04 -4.69634e+13 7.70912e+07 -1239.65 3.72944e+13 3.94997e+07 14250 ENERGY: 61400 7226.5098 13004.1438 5814.8059 96.0107 -31366.6758 99999999.9999 0.0000 0.0000 8346.4086 99999999.9999 298.0065 99999999.9999 99999999.9999 299.9341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61450 3.34269e+13 -2.73279e+08 2434.29 -4.69634e+13 7.70926e+07 -1595.33 3.72944e+13 3.9497e+07 13810.8 GPRESSURE: 61450 3.34269e+13 -2.73279e+08 2450.27 -4.69634e+13 7.70926e+07 -1593.91 3.72944e+13 3.9497e+07 13805.4 PRESSAVG: 61450 3.34269e+13 -2.73279e+08 2040.89 -4.69634e+13 7.70916e+07 -1435.15 3.72944e+13 3.94992e+07 14302.5 GPRESSAVG: 61450 3.34269e+13 -2.73279e+08 2040.79 -4.69634e+13 7.70916e+07 -1431.9 3.72944e+13 3.94992e+07 14300 ENERGY: 61450 7198.2563 13017.7667 5806.1117 95.9070 -31404.1976 99999999.9999 0.0000 0.0000 8344.3414 99999999.9999 297.9327 99999999.9999 99999999.9999 299.1560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61500 3.34269e+13 -2.73279e+08 1758.53 -4.69634e+13 7.70914e+07 -2012.18 3.72944e+13 3.94981e+07 14658 GPRESSURE: 61500 3.34269e+13 -2.73279e+08 1726.05 -4.69634e+13 7.70915e+07 -2037.86 3.72944e+13 3.94981e+07 14646.4 PRESSAVG: 61500 3.34269e+13 -2.73278e+08 2044.94 -4.69634e+13 7.70915e+07 -1410.72 3.72944e+13 3.94989e+07 14311.9 GPRESSAVG: 61500 3.34269e+13 -2.73278e+08 2042.99 -4.69634e+13 7.70915e+07 -1414.2 3.72944e+13 3.94989e+07 14307.4 TIMING: 61500 CPU: 2081.19, 0.0330163/step Wall: 2081.19, 0.0330163/step, 1.73794 hours remaining, 70150 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61500 7205.0143 13029.0230 5823.6189 93.6690 -31385.6604 99999999.9999 0.0000 0.0000 8386.1159 99999999.9999 299.4243 99999999.9999 99999999.9999 299.7638 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61550 3.34269e+13 -2.73279e+08 2248.33 -4.69634e+13 7.70915e+07 -1153.35 3.72944e+13 3.94996e+07 14889 GPRESSURE: 61550 3.34269e+13 -2.73279e+08 2231.84 -4.69634e+13 7.70915e+07 -1128.63 3.72944e+13 3.94996e+07 14895.3 PRESSAVG: 61550 3.34269e+13 -2.73279e+08 1884.64 -4.69634e+13 7.70914e+07 -1423.09 3.72944e+13 3.94994e+07 14332.2 GPRESSAVG: 61550 3.34269e+13 -2.73279e+08 1882.9 -4.69634e+13 7.70914e+07 -1422.15 3.72944e+13 3.94994e+07 14327.5 ENERGY: 61550 7206.5745 13063.6524 5809.6579 95.1294 -31380.8926 99999999.9999 0.0000 0.0000 8381.8013 99999999.9999 299.2702 99999999.9999 99999999.9999 300.6535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61600 3.34269e+13 -2.73278e+08 2448.48 -4.69634e+13 7.70906e+07 -1108.31 3.72944e+13 3.95007e+07 13541.4 GPRESSURE: 61600 3.34269e+13 -2.73278e+08 2436.71 -4.69634e+13 7.70905e+07 -1159.76 3.72944e+13 3.95006e+07 13526.4 PRESSAVG: 61600 3.34269e+13 -2.73279e+08 1844.51 -4.69634e+13 7.70915e+07 -967.44 3.72944e+13 3.94992e+07 14221 GPRESSAVG: 61600 3.34269e+13 -2.73279e+08 1844.25 -4.69634e+13 7.70915e+07 -967.165 3.72944e+13 3.94992e+07 14220.7 ENERGY: 61600 7198.6820 13035.9651 5832.5987 90.4445 -31405.8065 99999999.9999 0.0000 0.0000 8414.8615 99999999.9999 300.4506 99999999.9999 99999999.9999 300.0174 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61650 3.34269e+13 -2.73279e+08 1760.11 -4.69634e+13 7.70906e+07 -681.051 3.72944e+13 3.9498e+07 15324.1 GPRESSURE: 61650 3.34269e+13 -2.73279e+08 1807.73 -4.69634e+13 7.70906e+07 -742.166 3.72944e+13 3.94981e+07 15318.3 PRESSAVG: 61650 3.34269e+13 -2.73279e+08 2053.87 -4.69634e+13 7.70912e+07 -1260.56 3.72944e+13 3.94992e+07 14389.5 GPRESSAVG: 61650 3.34269e+13 -2.73279e+08 2051.24 -4.69634e+13 7.70912e+07 -1264.3 3.72944e+13 3.94992e+07 14388.2 ENERGY: 61650 7247.0256 12971.2168 5887.6335 81.3772 -31402.8805 99999999.9999 0.0000 0.0000 8492.4477 99999999.9999 303.2208 99999999.9999 99999999.9999 300.2524 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61700 3.34269e+13 -2.73279e+08 1912.74 -4.69634e+13 7.70903e+07 -1201.15 3.72944e+13 3.95001e+07 13690.1 GPRESSURE: 61700 3.34269e+13 -2.73279e+08 1954.05 -4.69634e+13 7.70903e+07 -1134.32 3.72944e+13 3.95002e+07 13680.2 PRESSAVG: 61700 3.34269e+13 -2.73279e+08 1854.57 -4.69634e+13 7.70912e+07 -1019.49 3.72944e+13 3.94989e+07 14246.4 GPRESSAVG: 61700 3.34269e+13 -2.73279e+08 1857.21 -4.69634e+13 7.70912e+07 -1015.81 3.72944e+13 3.94989e+07 14242.6 ENERGY: 61700 7171.4367 13039.1145 5866.1140 84.6985 -31422.9899 99999999.9999 0.0000 0.0000 8473.7277 99999999.9999 302.5524 99999999.9999 99999999.9999 300.7269 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61750 3.34269e+13 -2.73278e+08 2093.06 -4.69634e+13 7.7091e+07 -1444.54 3.72944e+13 3.94998e+07 14912.8 GPRESSURE: 61750 3.34269e+13 -2.73278e+08 2073.19 -4.69634e+13 7.7091e+07 -1441.8 3.72944e+13 3.94998e+07 14984 PRESSAVG: 61750 3.34269e+13 -2.73279e+08 1959.74 -4.69634e+13 7.70915e+07 -1163.42 3.72944e+13 3.94994e+07 14291.9 GPRESSAVG: 61750 3.34269e+13 -2.73279e+08 1959.14 -4.69634e+13 7.70915e+07 -1160.99 3.72944e+13 3.94994e+07 14288.7 ENERGY: 61750 7157.9472 13056.6238 5791.9988 93.9209 -31410.4312 99999999.9999 0.0000 0.0000 8525.9248 99999999.9999 304.4161 99999999.9999 99999999.9999 301.7958 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61800 3.34269e+13 -2.73278e+08 1998.3 -4.69634e+13 7.7092e+07 -1260.6 3.72944e+13 3.94992e+07 14696.3 GPRESSURE: 61800 3.34269e+13 -2.73278e+08 2097.93 -4.69634e+13 7.70919e+07 -1276.17 3.72944e+13 3.94992e+07 14688.4 PRESSAVG: 61800 3.34269e+13 -2.73279e+08 1535.99 -4.69634e+13 7.70916e+07 -1321.56 3.72944e+13 3.94991e+07 14235.6 GPRESSAVG: 61800 3.34269e+13 -2.73279e+08 1535.77 -4.69634e+13 7.70916e+07 -1323.93 3.72944e+13 3.94991e+07 14231.5 ENERGY: 61800 7204.9862 13062.6218 5839.7270 100.2099 -31395.0514 99999999.9999 0.0000 0.0000 8433.7475 99999999.9999 301.1249 99999999.9999 99999999.9999 301.0865 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61850 3.34269e+13 -2.73278e+08 1900.2 -4.69634e+13 7.70914e+07 -918.14 3.72944e+13 3.94999e+07 14273.8 GPRESSURE: 61850 3.34269e+13 -2.73278e+08 1869.96 -4.69634e+13 7.70915e+07 -937.046 3.72944e+13 3.95e+07 14250.3 PRESSAVG: 61850 3.34269e+13 -2.73278e+08 1890.49 -4.69634e+13 7.70914e+07 -1323.02 3.72944e+13 3.94991e+07 14263.8 GPRESSAVG: 61850 3.34269e+13 -2.73278e+08 1892.26 -4.69634e+13 7.70914e+07 -1325.32 3.72944e+13 3.94991e+07 14261.1 ENERGY: 61850 7187.1672 13161.1203 5829.9371 87.3941 -31401.3045 99999999.9999 0.0000 0.0000 8351.7741 99999999.9999 298.1981 99999999.9999 99999999.9999 301.3237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61900 3.34269e+13 -2.73279e+08 2747.14 -4.69634e+13 7.70919e+07 -1527.44 3.72944e+13 3.94985e+07 14586.3 GPRESSURE: 61900 3.34269e+13 -2.73279e+08 2703.94 -4.69634e+13 7.70919e+07 -1540.99 3.72944e+13 3.94986e+07 14557.3 PRESSAVG: 61900 3.34269e+13 -2.73278e+08 2036.64 -4.69634e+13 7.70913e+07 -1243.36 3.72944e+13 3.94995e+07 14418.4 GPRESSAVG: 61900 3.34269e+13 -2.73278e+08 2031.79 -4.69634e+13 7.70913e+07 -1240.23 3.72944e+13 3.94995e+07 14414 ENERGY: 61900 7223.8947 13015.7659 5770.5757 76.6149 -31401.9961 99999999.9999 0.0000 0.0000 8420.1437 99999999.9999 300.6392 99999999.9999 99999999.9999 301.0030 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 61950 3.34269e+13 -2.73279e+08 1801.02 -4.69634e+13 7.70916e+07 -1141.69 3.72944e+13 3.94995e+07 15254.2 GPRESSURE: 61950 3.34269e+13 -2.73278e+08 1852.28 -4.69634e+13 7.70915e+07 -1143.47 3.72944e+13 3.94996e+07 15250.5 PRESSAVG: 61950 3.34269e+13 -2.73278e+08 2185.57 -4.69634e+13 7.70915e+07 -1339.4 3.72944e+13 3.94989e+07 14339.8 GPRESSAVG: 61950 3.34269e+13 -2.73278e+08 2187.56 -4.69634e+13 7.70915e+07 -1337.64 3.72944e+13 3.94989e+07 14339 ENERGY: 61950 7169.7874 13017.8269 5791.6963 85.3098 -31392.0261 99999999.9999 0.0000 0.0000 8432.7983 99999999.9999 301.0910 99999999.9999 99999999.9999 299.4267 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62000 3.34269e+13 -2.73278e+08 1560.26 -4.69634e+13 7.70923e+07 -659.036 3.72944e+13 3.94999e+07 13503.8 GPRESSURE: 62000 3.34269e+13 -2.73278e+08 1603.32 -4.69634e+13 7.70923e+07 -664.385 3.72944e+13 3.95e+07 13433.7 PRESSAVG: 62000 3.34269e+13 -2.73279e+08 1729.6 -4.69634e+13 7.70916e+07 -1182.11 3.72944e+13 3.94996e+07 14409.4 GPRESSAVG: 62000 3.34269e+13 -2.73279e+08 1731.75 -4.69634e+13 7.70916e+07 -1183.35 3.72944e+13 3.94996e+07 14403 TIMING: 62000 CPU: 2097.66, 0.0329459/step Wall: 2097.66, 0.0329459/step, 1.72966 hours remaining, 70392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62000 7209.4030 12998.9123 5822.1155 95.4883 -31384.6420 99999999.9999 0.0000 0.0000 8330.4833 99999999.9999 297.4379 99999999.9999 99999999.9999 299.3742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 PRESSURE: 62050 3.34269e+13 -2.73279e+08 1815.81 -4.69634e+13 7.70907e+07 -1343.9 3.72944e+13 3.94986e+07 15205.1 GPRESSURE: 62050 3.34269e+13 -2.73279e+08 1832.23 -4.69634e+13 7.70907e+07 -1303.47 3.72944e+13 3.94987e+07 15205.2 PRESSAVG: 62050 3.34269e+13 -2.73278e+08 1862.21 -4.69634e+13 7.70909e+07 -1507.64 3.72944e+13 3.94997e+07 14417.7 GPRESSAVG: 62050 3.34269e+13 -2.73279e+08 1860.28 -4.69634e+13 7.70909e+07 -1502.4 3.72944e+13 3.94997e+07 14414 ENERGY: 62050 7221.0542 13072.8390 5811.2625 88.6713 -31399.0055 99999999.9999 0.0000 0.0000 8341.2630 99999999.9999 297.8228 99999999.9999 99999999.9999 300.0498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62100 3.34269e+13 -2.73278e+08 1805.56 -4.69634e+13 7.70921e+07 -899.961 3.72944e+13 3.94996e+07 13047.7 GPRESSURE: 62100 3.34269e+13 -2.73278e+08 1751.14 -4.69634e+13 7.70921e+07 -948.062 3.72944e+13 3.94996e+07 13129.5 PRESSAVG: 62100 3.34269e+13 -2.73278e+08 1843.74 -4.69634e+13 7.70918e+07 -1478.54 3.72944e+13 3.95002e+07 14483.1 GPRESSAVG: 62100 3.34269e+13 -2.73278e+08 1844.7 -4.69634e+13 7.70918e+07 -1479.38 3.72944e+13 3.95002e+07 14479.6 ENERGY: 62100 7202.6480 12972.5621 5813.7373 88.7610 -31412.3287 99999999.9999 0.0000 0.0000 8434.9585 99999999.9999 301.1682 99999999.9999 99999999.9999 298.4341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62150 3.34269e+13 -2.73278e+08 2143.39 -4.69634e+13 7.70912e+07 -675.604 3.72944e+13 3.94992e+07 14292.7 GPRESSURE: 62150 3.34269e+13 -2.73278e+08 2123.76 -4.69634e+13 7.70912e+07 -727.568 3.72944e+13 3.94991e+07 14342.5 PRESSAVG: 62150 3.34269e+13 -2.73279e+08 1961.48 -4.69634e+13 7.70916e+07 -1275.47 3.72944e+13 3.94991e+07 13872.2 GPRESSAVG: 62150 3.34269e+13 -2.73279e+08 1962.07 -4.69634e+13 7.70916e+07 -1276.73 3.72944e+13 3.94991e+07 13869.5 ENERGY: 62150 7127.1710 13064.3217 5808.3749 99.5597 -31404.6715 99999999.9999 0.0000 0.0000 8417.4117 99999999.9999 300.5417 99999999.9999 99999999.9999 298.6175 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62200 3.34269e+13 -2.73278e+08 2035.34 -4.69634e+13 7.70926e+07 -765.543 3.72944e+13 3.94995e+07 14552.6 GPRESSURE: 62200 3.34269e+13 -2.73278e+08 2058.69 -4.69634e+13 7.70925e+07 -788.868 3.72944e+13 3.94996e+07 14648.3 PRESSAVG: 62200 3.34269e+13 -2.73279e+08 1975.7 -4.69634e+13 7.70918e+07 -1129.6 3.72944e+13 3.94992e+07 14357.9 GPRESSAVG: 62200 3.34269e+13 -2.73279e+08 1974.06 -4.69634e+13 7.70918e+07 -1129.72 3.72944e+13 3.94992e+07 14353.7 ENERGY: 62200 7191.7871 12939.6412 5824.8493 85.6891 -31404.4995 99999999.9999 0.0000 0.0000 8344.4886 99999999.9999 297.9380 99999999.9999 99999999.9999 297.4758 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62250 3.34269e+13 -2.73279e+08 1725.69 -4.69634e+13 7.70913e+07 -992.795 3.72944e+13 3.95005e+07 14076.4 GPRESSURE: 62250 3.34269e+13 -2.73278e+08 1661.21 -4.69634e+13 7.70914e+07 -994.648 3.72944e+13 3.95005e+07 14026 PRESSAVG: 62250 3.34269e+13 -2.73278e+08 1930.28 -4.69634e+13 7.70914e+07 -1051.89 3.72944e+13 3.94991e+07 14413.2 GPRESSAVG: 62250 3.34269e+13 -2.73278e+08 1925.72 -4.69634e+13 7.70914e+07 -1054.33 3.72944e+13 3.94991e+07 14411.9 ENERGY: 62250 7220.8528 12929.2513 5822.4661 106.1490 -31396.7974 99999999.9999 0.0000 0.0000 8383.6717 99999999.9999 299.3370 99999999.9999 99999999.9999 298.0099 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62300 3.34269e+13 -2.73278e+08 2285.96 -4.69634e+13 7.70917e+07 -913.423 3.72944e+13 3.95016e+07 14691.9 GPRESSURE: 62300 3.34269e+13 -2.73278e+08 2334.92 -4.69634e+13 7.70917e+07 -968.876 3.72944e+13 3.95018e+07 14652.6 PRESSAVG: 62300 3.34269e+13 -2.73279e+08 1905.07 -4.69634e+13 7.70911e+07 -1052.18 3.72944e+13 3.94991e+07 14300.7 GPRESSAVG: 62300 3.34269e+13 -2.73279e+08 1910.63 -4.69634e+13 7.70911e+07 -1047.47 3.72944e+13 3.94991e+07 14292.3 ENERGY: 62300 7137.3941 12981.7978 5825.2253 97.5671 -31400.2739 99999999.9999 0.0000 0.0000 8329.2175 99999999.9999 297.3927 99999999.9999 99999999.9999 297.4933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62350 3.34269e+13 -2.73278e+08 1854.81 -4.69634e+13 7.70911e+07 -1596.24 3.72944e+13 3.94992e+07 14798.8 GPRESSURE: 62350 3.34269e+13 -2.73278e+08 1804.86 -4.69634e+13 7.70911e+07 -1640.43 3.72944e+13 3.94993e+07 14797.1 PRESSAVG: 62350 3.34269e+13 -2.73279e+08 2001.91 -4.69634e+13 7.70914e+07 -1390.51 3.72944e+13 3.9499e+07 14259.4 GPRESSAVG: 62350 3.34269e+13 -2.73279e+08 2002.65 -4.69634e+13 7.70914e+07 -1392.61 3.72944e+13 3.9499e+07 14258.8 ENERGY: 62350 7192.8592 13039.6604 5826.7756 88.8420 -31410.1666 99999999.9999 0.0000 0.0000 8264.3494 99999999.9999 295.0766 99999999.9999 99999999.9999 296.9795 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62400 3.34269e+13 -2.73278e+08 1818.33 -4.69634e+13 7.70918e+07 -1396.96 3.72944e+13 3.94994e+07 14003 GPRESSURE: 62400 3.34269e+13 -2.73278e+08 1826.71 -4.69634e+13 7.70918e+07 -1392.03 3.72944e+13 3.94995e+07 14040.3 PRESSAVG: 62400 3.34269e+13 -2.73278e+08 1922.18 -4.69634e+13 7.70916e+07 -1350.14 3.72944e+13 3.94994e+07 14366 GPRESSAVG: 62400 3.34269e+13 -2.73278e+08 1919.87 -4.69634e+13 7.70916e+07 -1351.95 3.72944e+13 3.94994e+07 14363.9 ENERGY: 62400 7215.3267 12939.4394 5830.5800 81.7209 -31389.8049 99999999.9999 0.0000 0.0000 8336.5982 99999999.9999 297.6562 99999999.9999 99999999.9999 296.9676 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62450 3.34269e+13 -2.73279e+08 2034.85 -4.69634e+13 7.70915e+07 -1565.27 3.72944e+13 3.94982e+07 14191.7 GPRESSURE: 62450 3.34269e+13 -2.73279e+08 2084.56 -4.69634e+13 7.70915e+07 -1539.78 3.72944e+13 3.94983e+07 14136.2 PRESSAVG: 62450 3.34269e+13 -2.73278e+08 1917.06 -4.69634e+13 7.70916e+07 -1130.33 3.72944e+13 3.94993e+07 14111.5 GPRESSAVG: 62450 3.34269e+13 -2.73278e+08 1920.3 -4.69634e+13 7.70916e+07 -1126.53 3.72944e+13 3.94993e+07 14106.2 ENERGY: 62450 7202.1791 13117.2549 5827.4357 98.3422 -31409.7480 99999999.9999 0.0000 0.0000 8320.7891 99999999.9999 297.0918 99999999.9999 99999999.9999 298.0527 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62500 3.34269e+13 -2.73279e+08 1892.74 -4.69634e+13 7.70913e+07 -1068.66 3.72944e+13 3.94997e+07 14221.4 GPRESSURE: 62500 3.34269e+13 -2.73279e+08 1835.76 -4.69634e+13 7.70913e+07 -1009.15 3.72944e+13 3.94997e+07 14198.1 PRESSAVG: 62500 3.34269e+13 -2.73278e+08 1785.92 -4.69634e+13 7.70915e+07 -1344.4 3.72944e+13 3.94994e+07 14487.8 GPRESSAVG: 62500 3.34269e+13 -2.73278e+08 1780.69 -4.69634e+13 7.70915e+07 -1346.92 3.72944e+13 3.94994e+07 14483.6 TIMING: 62500 CPU: 2114.21, 0.0330925/step Wall: 2114.21, 0.0330925/step, 1.73276 hours remaining, 70162 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62500 7145.2000 13002.2961 5846.5048 90.8320 -31417.4286 99999999.9999 0.0000 0.0000 8411.4100 99999999.9999 300.3274 99999999.9999 99999999.9999 298.3090 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62550 3.34269e+13 -2.73279e+08 2232.28 -4.69634e+13 7.70911e+07 -468.907 3.72944e+13 3.94976e+07 14982.4 GPRESSURE: 62550 3.34269e+13 -2.73279e+08 2269.74 -4.69634e+13 7.70911e+07 -490.935 3.72944e+13 3.94975e+07 15015.9 PRESSAVG: 62550 3.34269e+13 -2.73278e+08 1818.05 -4.69634e+13 7.7091e+07 -1159.59 3.72944e+13 3.94993e+07 14184.4 GPRESSAVG: 62550 3.34269e+13 -2.73278e+08 1819.46 -4.69634e+13 7.7091e+07 -1154.44 3.72944e+13 3.94993e+07 14178 ENERGY: 62550 7156.8678 13067.4992 5835.1124 104.4479 -31360.2666 99999999.9999 0.0000 0.0000 8454.6012 99999999.9999 301.8695 99999999.9999 99999999.9999 300.6777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62600 3.34269e+13 -2.73279e+08 1684.04 -4.69634e+13 7.70915e+07 -1194.2 3.72944e+13 3.94999e+07 14444.8 GPRESSURE: 62600 3.34269e+13 -2.73279e+08 1645.12 -4.69634e+13 7.70914e+07 -1195.28 3.72944e+13 3.94998e+07 14505.2 PRESSAVG: 62600 3.34269e+13 -2.73279e+08 1913.58 -4.69634e+13 7.70913e+07 -1373.12 3.72944e+13 3.94993e+07 14507.8 GPRESSAVG: 62600 3.34269e+13 -2.73279e+08 1916.83 -4.69634e+13 7.70913e+07 -1377.5 3.72944e+13 3.94993e+07 14508 ENERGY: 62600 7153.4306 13150.4552 5788.7820 86.1502 -31371.5227 99999999.9999 0.0000 0.0000 8338.3942 99999999.9999 297.7204 99999999.9999 99999999.9999 300.4603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62650 3.34269e+13 -2.73279e+08 2209.22 -4.69634e+13 7.70912e+07 -1392.35 3.72944e+13 3.94984e+07 15720.7 GPRESSURE: 62650 3.34269e+13 -2.73279e+08 2152.45 -4.69634e+13 7.70911e+07 -1408.98 3.72944e+13 3.94985e+07 15698.4 PRESSAVG: 62650 3.34269e+13 -2.73279e+08 1869.48 -4.69634e+13 7.70914e+07 -1287.3 3.72944e+13 3.9499e+07 14098.6 GPRESSAVG: 62650 3.34269e+13 -2.73279e+08 1864.67 -4.69634e+13 7.70914e+07 -1289.34 3.72944e+13 3.9499e+07 14094.2 ENERGY: 62650 7185.2460 12989.4336 5818.1873 98.6903 -31392.7467 99999999.9999 0.0000 0.0000 8449.6915 99999999.9999 301.6942 99999999.9999 99999999.9999 299.7410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62700 3.34269e+13 -2.73279e+08 992.552 -4.69634e+13 7.70926e+07 -1013.46 3.72944e+13 3.94995e+07 13618.8 GPRESSURE: 62700 3.34269e+13 -2.73279e+08 1000.46 -4.69634e+13 7.70927e+07 -1049.71 3.72944e+13 3.94995e+07 13626.8 PRESSAVG: 62700 3.34269e+13 -2.73279e+08 1930.7 -4.69634e+13 7.70916e+07 -1347.87 3.72944e+13 3.94993e+07 14406.5 GPRESSAVG: 62700 3.34269e+13 -2.73279e+08 1932.32 -4.69634e+13 7.70916e+07 -1343.71 3.72944e+13 3.94993e+07 14403 ENERGY: 62700 7192.3882 13016.4101 5876.8178 88.1166 -31389.9132 99999999.9999 0.0000 0.0000 8438.7306 99999999.9999 301.3029 99999999.9999 99999999.9999 300.8963 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62750 3.34269e+13 -2.73278e+08 2116.41 -4.69634e+13 7.70914e+07 -584.145 3.72944e+13 3.94997e+07 14665.4 GPRESSURE: 62750 3.34269e+13 -2.73278e+08 2136.09 -4.69634e+13 7.70914e+07 -673.533 3.72944e+13 3.94997e+07 14686.8 PRESSAVG: 62750 3.34269e+13 -2.73279e+08 1991.85 -4.69634e+13 7.70921e+07 -954.823 3.72944e+13 3.94991e+07 14279.8 GPRESSAVG: 62750 3.34269e+13 -2.73279e+08 1989.68 -4.69634e+13 7.70921e+07 -958.954 3.72944e+13 3.94991e+07 14276.3 ENERGY: 62750 7252.7872 13109.1717 5827.7369 86.4357 -31415.4555 99999999.9999 0.0000 0.0000 8331.0084 99999999.9999 297.4567 99999999.9999 99999999.9999 299.5569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62800 3.34269e+13 -2.73279e+08 1336.77 -4.69634e+13 7.70913e+07 -1329.62 3.72944e+13 3.95003e+07 13916.3 GPRESSURE: 62800 3.34269e+13 -2.73279e+08 1304.08 -4.69634e+13 7.70912e+07 -1288.56 3.72944e+13 3.95003e+07 13936.6 PRESSAVG: 62800 3.34269e+13 -2.73279e+08 2149.97 -4.69634e+13 7.70911e+07 -1429.18 3.72944e+13 3.94991e+07 14364.6 GPRESSAVG: 62800 3.34269e+13 -2.73279e+08 2146.62 -4.69634e+13 7.70911e+07 -1430.85 3.72944e+13 3.94991e+07 14358 ENERGY: 62800 7175.6536 13000.9392 5835.3209 88.8652 -31414.0854 99999999.9999 0.0000 0.0000 8506.4516 99999999.9999 303.7208 99999999.9999 99999999.9999 300.7751 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62850 3.34269e+13 -2.73278e+08 2611.61 -4.69634e+13 7.70918e+07 -813.017 3.72944e+13 3.95011e+07 13605.6 GPRESSURE: 62850 3.34269e+13 -2.73279e+08 2582.91 -4.69634e+13 7.70917e+07 -859.697 3.72944e+13 3.95011e+07 13626.4 PRESSAVG: 62850 3.34269e+13 -2.73278e+08 1758.51 -4.69634e+13 7.70911e+07 -1508.47 3.72944e+13 3.94998e+07 13952 GPRESSAVG: 62850 3.34269e+13 -2.73278e+08 1762.46 -4.69634e+13 7.70911e+07 -1508.02 3.72944e+13 3.94997e+07 13953.6 ENERGY: 62850 7199.9312 12945.1823 5810.8643 89.9089 -31388.0256 99999999.9999 0.0000 0.0000 8423.1458 99999999.9999 300.7464 99999999.9999 99999999.9999 299.8746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62900 3.34269e+13 -2.73279e+08 1975.47 -4.69634e+13 7.70914e+07 -1377.17 3.72944e+13 3.9498e+07 14961.1 GPRESSURE: 62900 3.34269e+13 -2.73279e+08 1968.07 -4.69634e+13 7.70914e+07 -1452.78 3.72944e+13 3.9498e+07 14979.9 PRESSAVG: 62900 3.34269e+13 -2.73279e+08 1895.44 -4.69634e+13 7.70913e+07 -1465.37 3.72944e+13 3.94992e+07 14376.2 GPRESSAVG: 62900 3.34269e+13 -2.73279e+08 1894.99 -4.69634e+13 7.70913e+07 -1467.13 3.72944e+13 3.94992e+07 14373 ENERGY: 62900 7187.6294 13097.5461 5804.9208 80.8071 -31405.4689 99999999.9999 0.0000 0.0000 8421.9727 99999999.9999 300.7045 99999999.9999 99999999.9999 300.2466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 62950 3.34269e+13 -2.73279e+08 1330.95 -4.69634e+13 7.70913e+07 -1167.03 3.72944e+13 3.95001e+07 14365.7 GPRESSURE: 62950 3.34269e+13 -2.73279e+08 1299.98 -4.69634e+13 7.70913e+07 -1171.95 3.72944e+13 3.95001e+07 14364.8 PRESSAVG: 62950 3.34269e+13 -2.73279e+08 2240.83 -4.69634e+13 7.70919e+07 -1325.73 3.72944e+13 3.94994e+07 14322.7 GPRESSAVG: 62950 3.34269e+13 -2.73279e+08 2240.71 -4.69634e+13 7.70919e+07 -1327.68 3.72944e+13 3.94994e+07 14320.2 ENERGY: 62950 7207.1731 13003.2302 5852.7998 102.4444 -31383.1892 99999999.9999 0.0000 0.0000 8396.3689 99999999.9999 299.7903 99999999.9999 99999999.9999 300.6104 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63000 3.34269e+13 -2.73279e+08 1874.52 -4.69634e+13 7.7091e+07 -1074.69 3.72944e+13 3.94986e+07 14317 GPRESSURE: 63000 3.34269e+13 -2.73279e+08 1893.05 -4.69634e+13 7.7091e+07 -1059.98 3.72944e+13 3.94986e+07 14314.8 PRESSAVG: 63000 3.34269e+13 -2.73279e+08 1761.94 -4.69634e+13 7.70912e+07 -1258.71 3.72944e+13 3.94995e+07 14232.2 GPRESSAVG: 63000 3.34269e+13 -2.73279e+08 1756.87 -4.69634e+13 7.70912e+07 -1252.88 3.72944e+13 3.94994e+07 14228.4 TIMING: 63000 CPU: 2130.76, 0.033108/step Wall: 2130.76, 0.033108/step, 1.72898 hours remaining, 70341 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63000 7234.5113 12924.4489 5883.9387 92.7799 -31426.1776 99999999.9999 0.0000 0.0000 8445.8888 99999999.9999 301.5584 99999999.9999 99999999.9999 300.5305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63050 3.34269e+13 -2.73278e+08 2934.6 -4.69634e+13 7.70912e+07 -1079.81 3.72944e+13 3.94991e+07 13368.7 GPRESSURE: 63050 3.34269e+13 -2.73278e+08 2904.8 -4.69634e+13 7.70913e+07 -1035.97 3.72944e+13 3.94991e+07 13275.9 PRESSAVG: 63050 3.34269e+13 -2.73278e+08 1905.68 -4.69634e+13 7.70916e+07 -1134.86 3.72944e+13 3.9499e+07 14431 GPRESSAVG: 63050 3.34269e+13 -2.73278e+08 1908.52 -4.69634e+13 7.70916e+07 -1134.94 3.72944e+13 3.9499e+07 14424 ENERGY: 63050 7207.8845 13044.5296 5868.4871 96.6315 -31409.7489 99999999.9999 0.0000 0.0000 8314.0998 99999999.9999 296.8529 99999999.9999 99999999.9999 299.2207 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63100 3.34269e+13 -2.73279e+08 1243 -4.69634e+13 7.7092e+07 -1261.02 3.72944e+13 3.94983e+07 14394.7 GPRESSURE: 63100 3.34269e+13 -2.73279e+08 1151.36 -4.69634e+13 7.70919e+07 -1249.52 3.72944e+13 3.94984e+07 14345 PRESSAVG: 63100 3.34269e+13 -2.73279e+08 1957.56 -4.69634e+13 7.70916e+07 -1143.5 3.72944e+13 3.94993e+07 14068.9 GPRESSAVG: 63100 3.34269e+13 -2.73279e+08 1955.91 -4.69634e+13 7.70915e+07 -1139.76 3.72944e+13 3.94993e+07 14065.4 ENERGY: 63100 7207.7130 13056.6260 5847.7462 89.9114 -31423.6037 99999999.9999 0.0000 0.0000 8316.0268 99999999.9999 296.9217 99999999.9999 99999999.9999 298.4055 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63150 3.34269e+13 -2.73279e+08 2326 -4.69634e+13 7.70918e+07 -1398.6 3.72944e+13 3.95007e+07 13911.9 GPRESSURE: 63150 3.34269e+13 -2.73279e+08 2367.96 -4.69634e+13 7.70918e+07 -1388.82 3.72944e+13 3.95007e+07 13930.8 PRESSAVG: 63150 3.34269e+13 -2.73279e+08 2168.07 -4.69634e+13 7.70919e+07 -1277.73 3.72944e+13 3.94997e+07 14434.2 GPRESSAVG: 63150 3.34269e+13 -2.73279e+08 2170.69 -4.69634e+13 7.70919e+07 -1278.01 3.72944e+13 3.94997e+07 14433.9 ENERGY: 63150 7132.4124 13144.7860 5831.2462 99.8637 -31416.7474 99999999.9999 0.0000 0.0000 8351.1862 99999999.9999 298.1771 99999999.9999 99999999.9999 298.8704 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63200 3.34269e+13 -2.73278e+08 2269.02 -4.69634e+13 7.70907e+07 -1440.32 3.72944e+13 3.95007e+07 14098.8 GPRESSURE: 63200 3.34269e+13 -2.73278e+08 2252.93 -4.69634e+13 7.70907e+07 -1416.03 3.72944e+13 3.95008e+07 14090.5 PRESSAVG: 63200 3.34269e+13 -2.73278e+08 2146.47 -4.69634e+13 7.70911e+07 -1268.99 3.72944e+13 3.94994e+07 14197.7 GPRESSAVG: 63200 3.34269e+13 -2.73278e+08 2148.81 -4.69634e+13 7.70911e+07 -1269.42 3.72944e+13 3.94994e+07 14192.1 ENERGY: 63200 7173.0415 12990.5949 5791.5206 77.3178 -31372.4217 99999999.9999 0.0000 0.0000 8476.8709 99999999.9999 302.6646 99999999.9999 99999999.9999 300.1745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63250 3.34269e+13 -2.7328e+08 1904.67 -4.69634e+13 7.70914e+07 -1602.86 3.72944e+13 3.95004e+07 14803.7 GPRESSURE: 63250 3.34269e+13 -2.7328e+08 1888.11 -4.69634e+13 7.70915e+07 -1593.66 3.72944e+13 3.95004e+07 14764.1 PRESSAVG: 63250 3.34269e+13 -2.73279e+08 1721.32 -4.69634e+13 7.70912e+07 -1187.97 3.72944e+13 3.94993e+07 14260 GPRESSAVG: 63250 3.34269e+13 -2.73279e+08 1722.1 -4.69634e+13 7.70912e+07 -1186.1 3.72944e+13 3.94993e+07 14257.1 ENERGY: 63250 7202.1550 12990.8887 5788.7382 92.0771 -31380.2373 99999999.9999 0.0000 0.0000 8448.4588 99999999.9999 301.6502 99999999.9999 99999999.9999 300.4442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63300 3.34269e+13 -2.73279e+08 2706.08 -4.69634e+13 7.70913e+07 -1000.21 3.72944e+13 3.9499e+07 13606.6 GPRESSURE: 63300 3.34269e+13 -2.73279e+08 2693.45 -4.69634e+13 7.70913e+07 -973.467 3.72944e+13 3.94989e+07 13575.8 PRESSAVG: 63300 3.34269e+13 -2.73278e+08 2088.54 -4.69634e+13 7.70912e+07 -1258.7 3.72944e+13 3.94991e+07 14144.7 GPRESSAVG: 63300 3.34269e+13 -2.73278e+08 2089.82 -4.69634e+13 7.70912e+07 -1260.86 3.72944e+13 3.94991e+07 14140.7 ENERGY: 63300 7240.1544 13021.9344 5847.9936 96.7637 -31405.2444 99999999.9999 0.0000 0.0000 8360.2683 99999999.9999 298.5014 99999999.9999 99999999.9999 300.1449 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63350 3.34269e+13 -2.73278e+08 1539.69 -4.69634e+13 7.70908e+07 -1179.74 3.72944e+13 3.94992e+07 14966.6 GPRESSURE: 63350 3.34269e+13 -2.73278e+08 1541.11 -4.69634e+13 7.70907e+07 -1172.38 3.72944e+13 3.94993e+07 15002.7 PRESSAVG: 63350 3.34269e+13 -2.73279e+08 1631.78 -4.69634e+13 7.70915e+07 -995.914 3.72944e+13 3.94992e+07 14409.2 GPRESSAVG: 63350 3.34269e+13 -2.73279e+08 1626.13 -4.69634e+13 7.70915e+07 -995.409 3.72944e+13 3.94992e+07 14408 ENERGY: 63350 7191.4653 13080.9964 5815.9528 93.1685 -31374.9864 99999999.9999 0.0000 0.0000 8423.3264 99999999.9999 300.7528 99999999.9999 99999999.9999 301.0233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63400 3.34269e+13 -2.73279e+08 1840.77 -4.69634e+13 7.7092e+07 -1447.02 3.72944e+13 3.94993e+07 14719.5 GPRESSURE: 63400 3.34269e+13 -2.7328e+08 1801.07 -4.69634e+13 7.70919e+07 -1337.77 3.72944e+13 3.94992e+07 14745.1 PRESSAVG: 63400 3.34269e+13 -2.73278e+08 1993.79 -4.69634e+13 7.70916e+07 -1264.93 3.72944e+13 3.94994e+07 14178.5 GPRESSAVG: 63400 3.34269e+13 -2.73278e+08 1991.63 -4.69634e+13 7.70916e+07 -1263.19 3.72944e+13 3.94994e+07 14173.3 ENERGY: 63400 7151.7786 13027.2168 5804.7789 85.9445 -31407.1332 99999999.9999 0.0000 0.0000 8437.2028 99999999.9999 301.2483 99999999.9999 99999999.9999 299.6842 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63450 3.34269e+13 -2.73279e+08 1845.62 -4.69634e+13 7.70914e+07 -1644.05 3.72944e+13 3.94976e+07 14819.8 GPRESSURE: 63450 3.34269e+13 -2.73279e+08 1826.79 -4.69634e+13 7.70914e+07 -1623.06 3.72944e+13 3.94977e+07 14790.7 PRESSAVG: 63450 3.34269e+13 -2.73279e+08 1772.31 -4.69634e+13 7.70914e+07 -1496.54 3.72944e+13 3.94993e+07 14316.9 GPRESSAVG: 63450 3.34269e+13 -2.73279e+08 1774.46 -4.69634e+13 7.70914e+07 -1496.46 3.72944e+13 3.94993e+07 14315 ENERGY: 63450 7215.7459 12989.9172 5838.9101 91.2272 -31353.6685 99999999.9999 0.0000 0.0000 8447.3004 99999999.9999 301.6088 99999999.9999 99999999.9999 300.9196 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63500 3.34269e+13 -2.73279e+08 1955.24 -4.69634e+13 7.70921e+07 -1095.15 3.72944e+13 3.94991e+07 13493.1 GPRESSURE: 63500 3.34269e+13 -2.73279e+08 1983.53 -4.69634e+13 7.7092e+07 -1119.18 3.72944e+13 3.94992e+07 13554.8 PRESSAVG: 63500 3.34269e+13 -2.73278e+08 1910.76 -4.69634e+13 7.70913e+07 -1255.34 3.72944e+13 3.94993e+07 14338.8 GPRESSAVG: 63500 3.34269e+13 -2.73278e+08 1911.3 -4.69634e+13 7.70913e+07 -1257.25 3.72944e+13 3.94993e+07 14332.2 TIMING: 63500 CPU: 2147.29, 0.0330597/step Wall: 2147.29, 0.0330597/step, 1.72186 hours remaining, 70166 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63500 7199.0083 13088.3929 5827.8893 92.8721 -31386.8641 99999999.9999 0.0000 0.0000 8484.7044 99999999.9999 302.9443 99999999.9999 99999999.9999 301.3962 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63550 3.34269e+13 -2.73279e+08 2234.21 -4.69634e+13 7.70923e+07 -1231.45 3.72944e+13 3.94996e+07 13943.2 GPRESSURE: 63550 3.34269e+13 -2.73279e+08 2215.83 -4.69634e+13 7.70922e+07 -1226.18 3.72944e+13 3.94996e+07 13987.9 PRESSAVG: 63550 3.34269e+13 -2.73278e+08 2127.96 -4.69634e+13 7.70914e+07 -977.446 3.72944e+13 3.9499e+07 14366.8 GPRESSAVG: 63550 3.34269e+13 -2.73278e+08 2125.02 -4.69634e+13 7.70914e+07 -977.181 3.72944e+13 3.9499e+07 14367.7 ENERGY: 63550 7187.9421 13034.7583 5901.2617 99.7976 -31415.2372 99999999.9999 0.0000 0.0000 8437.1389 99999999.9999 301.2460 99999999.9999 99999999.9999 300.9876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63600 3.34269e+13 -2.73279e+08 2288.14 -4.69634e+13 7.70908e+07 -1319.17 3.72944e+13 3.94992e+07 13031.4 GPRESSURE: 63600 3.34269e+13 -2.73279e+08 2313.68 -4.69634e+13 7.70908e+07 -1362.66 3.72944e+13 3.94992e+07 12987.1 PRESSAVG: 63600 3.34269e+13 -2.73278e+08 1962.81 -4.69634e+13 7.70913e+07 -1080.31 3.72944e+13 3.94995e+07 14213.3 GPRESSAVG: 63600 3.34269e+13 -2.73278e+08 1961.72 -4.69634e+13 7.70913e+07 -1078.3 3.72944e+13 3.94995e+07 14210.1 ENERGY: 63600 7213.4978 13011.9306 5884.1400 88.9692 -31396.9509 99999999.9999 0.0000 0.0000 8458.5687 99999999.9999 302.0112 99999999.9999 99999999.9999 300.2962 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63650 3.34269e+13 -2.7328e+08 1732.59 -4.69634e+13 7.70909e+07 -1154.41 3.72944e+13 3.94995e+07 15199.8 GPRESSURE: 63650 3.34269e+13 -2.7328e+08 1766.49 -4.69634e+13 7.70909e+07 -1195.78 3.72944e+13 3.94995e+07 15149.2 PRESSAVG: 63650 3.34269e+13 -2.73279e+08 1988.86 -4.69634e+13 7.70916e+07 -1228.38 3.72944e+13 3.94995e+07 14001.6 GPRESSAVG: 63650 3.34269e+13 -2.73279e+08 1992.61 -4.69634e+13 7.70916e+07 -1229.16 3.72944e+13 3.94995e+07 13994.9 ENERGY: 63650 7193.5067 13156.5110 5868.4529 90.3225 -31407.8989 99999999.9999 0.0000 0.0000 8440.2780 99999999.9999 301.3581 99999999.9999 99999999.9999 302.0554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63700 3.34269e+13 -2.73278e+08 2098.52 -4.69634e+13 7.70906e+07 -1388.09 3.72944e+13 3.95006e+07 13572.4 GPRESSURE: 63700 3.34269e+13 -2.73278e+08 2029.53 -4.69634e+13 7.70906e+07 -1297.31 3.72944e+13 3.95006e+07 13613.5 PRESSAVG: 63700 3.34269e+13 -2.73279e+08 2075.09 -4.69634e+13 7.70912e+07 -1303.37 3.72944e+13 3.94991e+07 14165.9 GPRESSAVG: 63700 3.34269e+13 -2.73279e+08 2069.37 -4.69634e+13 7.70912e+07 -1303.01 3.72944e+13 3.94991e+07 14165.3 ENERGY: 63700 7196.7844 13098.9253 5879.8626 89.3597 -31447.6350 99999999.9999 0.0000 0.0000 8504.8487 99999999.9999 303.6636 99999999.9999 99999999.9999 303.7537 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63750 3.34269e+13 -2.73279e+08 2605.02 -4.69634e+13 7.70919e+07 -1251.8 3.72944e+13 3.95005e+07 14379.6 GPRESSURE: 63750 3.34269e+13 -2.73279e+08 2568.89 -4.69634e+13 7.70919e+07 -1292.39 3.72944e+13 3.95004e+07 14341.2 PRESSAVG: 63750 3.34269e+13 -2.73279e+08 1896.16 -4.69634e+13 7.70915e+07 -1219.06 3.72944e+13 3.94997e+07 14485.1 GPRESSAVG: 63750 3.34269e+13 -2.73279e+08 1892.19 -4.69634e+13 7.70915e+07 -1222.41 3.72944e+13 3.94997e+07 14483.8 ENERGY: 63750 7192.1980 13087.5422 5876.1639 90.3809 -31408.3197 99999999.9999 0.0000 0.0000 8477.4796 99999999.9999 302.6864 99999999.9999 99999999.9999 303.2212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63800 3.34269e+13 -2.73278e+08 2083.95 -4.69634e+13 7.70914e+07 -1520.66 3.72944e+13 3.94995e+07 14358.1 GPRESSURE: 63800 3.34269e+13 -2.73278e+08 2146.01 -4.69634e+13 7.70914e+07 -1470.76 3.72944e+13 3.94994e+07 14284.4 PRESSAVG: 63800 3.34269e+13 -2.73278e+08 2030.4 -4.69634e+13 7.70915e+07 -1483.75 3.72944e+13 3.94992e+07 14783.6 GPRESSAVG: 63800 3.34269e+13 -2.73278e+08 2035.87 -4.69634e+13 7.70915e+07 -1475.99 3.72944e+13 3.94992e+07 14776.4 ENERGY: 63800 7194.2796 13147.3405 5847.8114 87.9037 -31389.7371 99999999.9999 0.0000 0.0000 8463.8959 99999999.9999 302.2014 99999999.9999 99999999.9999 302.9009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63850 3.34269e+13 -2.73279e+08 1765.66 -4.69634e+13 7.70913e+07 -722.276 3.72944e+13 3.94984e+07 14960.9 GPRESSURE: 63850 3.34269e+13 -2.73279e+08 1744.53 -4.69634e+13 7.70914e+07 -684.442 3.72944e+13 3.94983e+07 14907.6 PRESSAVG: 63850 3.34269e+13 -2.73279e+08 1709.59 -4.69634e+13 7.70914e+07 -1324.35 3.72944e+13 3.9499e+07 14007.1 GPRESSAVG: 63850 3.34269e+13 -2.73279e+08 1706.2 -4.69634e+13 7.70914e+07 -1330.31 3.72944e+13 3.9499e+07 14001.1 ENERGY: 63850 7206.9962 13009.9429 5868.4502 86.5332 -31401.0566 99999999.9999 0.0000 0.0000 8515.9560 99999999.9999 304.0602 99999999.9999 99999999.9999 301.7935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63900 3.34269e+13 -2.73279e+08 1848.2 -4.69634e+13 7.7092e+07 -1986.85 3.72944e+13 3.94996e+07 13631.7 GPRESSURE: 63900 3.34269e+13 -2.73279e+08 1806.4 -4.69634e+13 7.7092e+07 -1925.83 3.72944e+13 3.94996e+07 13684.5 PRESSAVG: 63900 3.34269e+13 -2.73279e+08 1746.89 -4.69634e+13 7.70912e+07 -1253.29 3.72944e+13 3.94998e+07 14298.3 GPRESSAVG: 63900 3.34269e+13 -2.73279e+08 1749.69 -4.69634e+13 7.70912e+07 -1251.03 3.72944e+13 3.94998e+07 14296.7 ENERGY: 63900 7211.0424 13117.2200 5819.3554 82.5630 -31397.2855 99999999.9999 0.0000 0.0000 8420.6885 99999999.9999 300.6587 99999999.9999 99999999.9999 301.8305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 63950 3.34269e+13 -2.73279e+08 1292.8 -4.69634e+13 7.70923e+07 -1266.34 3.72944e+13 3.94995e+07 15264.5 GPRESSURE: 63950 3.34269e+13 -2.73279e+08 1307.02 -4.69634e+13 7.70923e+07 -1301.29 3.72944e+13 3.94994e+07 15269.1 PRESSAVG: 63950 3.34269e+13 -2.73279e+08 2058.37 -4.69634e+13 7.70917e+07 -1431.33 3.72944e+13 3.9499e+07 14310.5 GPRESSAVG: 63950 3.34269e+13 -2.73279e+08 2056.49 -4.69634e+13 7.70917e+07 -1431.4 3.72944e+13 3.9499e+07 14309 ENERGY: 63950 7171.5771 13067.8246 5875.1155 87.3760 -31404.8550 99999999.9999 0.0000 0.0000 8407.4144 99999999.9999 300.1847 99999999.9999 99999999.9999 301.6946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64000 3.34269e+13 -2.73278e+08 1823.91 -4.69634e+13 7.70914e+07 -929.188 3.72944e+13 3.94987e+07 14575.4 GPRESSURE: 64000 3.34269e+13 -2.73278e+08 1768.78 -4.69634e+13 7.70914e+07 -898.029 3.72944e+13 3.94987e+07 14603.1 PRESSAVG: 64000 3.34269e+13 -2.73278e+08 1767.86 -4.69634e+13 7.70919e+07 -1329.2 3.72944e+13 3.94996e+07 14506.1 GPRESSAVG: 64000 3.34269e+13 -2.73278e+08 1764.56 -4.69634e+13 7.70919e+07 -1330.64 3.72944e+13 3.94996e+07 14501.1 TIMING: 64000 CPU: 2163.85, 0.0331064/step Wall: 2163.85, 0.0331064/step, 1.71969 hours remaining, 70311 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 7167.8054 13067.4756 5887.0070 94.6495 -31410.3698 99999999.9999 0.0000 0.0000 8465.5921 99999999.9999 302.2619 99999999.9999 99999999.9999 302.3244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64050 3.34269e+13 -2.73279e+08 1833.38 -4.69634e+13 7.70907e+07 -1971.77 3.72944e+13 3.9499e+07 14236 GPRESSURE: 64050 3.34269e+13 -2.73279e+08 1818.18 -4.69634e+13 7.70906e+07 -2010.97 3.72944e+13 3.94991e+07 14269 PRESSAVG: 64050 3.34269e+13 -2.73279e+08 1896.2 -4.69634e+13 7.70911e+07 -1251.47 3.72944e+13 3.94992e+07 13980.4 GPRESSAVG: 64050 3.34269e+13 -2.73279e+08 1898.88 -4.69634e+13 7.70911e+07 -1250.05 3.72944e+13 3.94992e+07 13978.4 ENERGY: 64050 7208.5786 13154.9487 5853.9862 90.4273 -31422.2698 99999999.9999 0.0000 0.0000 8406.3350 99999999.9999 300.1462 99999999.9999 99999999.9999 301.8084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64100 3.34269e+13 -2.73278e+08 2181.36 -4.69634e+13 7.70918e+07 -536.333 3.72944e+13 3.9498e+07 12735.8 GPRESSURE: 64100 3.34269e+13 -2.73278e+08 2168.6 -4.69634e+13 7.70918e+07 -506.629 3.72944e+13 3.9498e+07 12788.1 PRESSAVG: 64100 3.34269e+13 -2.73279e+08 1886.01 -4.69634e+13 7.70913e+07 -1349.09 3.72944e+13 3.94992e+07 14298.7 GPRESSAVG: 64100 3.34269e+13 -2.73279e+08 1881.78 -4.69634e+13 7.70913e+07 -1350.02 3.72944e+13 3.94992e+07 14295.6 ENERGY: 64100 7202.9619 13003.5233 5868.8861 96.9052 -31414.2468 99999999.9999 0.0000 0.0000 8410.7840 99999999.9999 300.3050 99999999.9999 99999999.9999 302.2498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64150 3.34269e+13 -2.73279e+08 1314.4 -4.69634e+13 7.70908e+07 -1240.78 3.72944e+13 3.94998e+07 14321.4 GPRESSURE: 64150 3.34269e+13 -2.73279e+08 1314.83 -4.69634e+13 7.70908e+07 -1283.09 3.72944e+13 3.94997e+07 14326.8 PRESSAVG: 64150 3.34269e+13 -2.73279e+08 1792.23 -4.69634e+13 7.70915e+07 -1182.75 3.72944e+13 3.94992e+07 14270.2 GPRESSAVG: 64150 3.34269e+13 -2.73279e+08 1796.08 -4.69634e+13 7.70915e+07 -1182.92 3.72944e+13 3.94992e+07 14263.6 ENERGY: 64150 7230.8539 13049.9974 5917.5166 94.2660 -31382.1664 99999999.9999 0.0000 0.0000 8342.2708 99999999.9999 297.8588 99999999.9999 99999999.9999 302.0511 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64200 3.34269e+13 -2.73278e+08 2246.06 -4.69634e+13 7.70909e+07 -1281.21 3.72944e+13 3.9499e+07 14404.5 GPRESSURE: 64200 3.34269e+13 -2.73278e+08 2232.38 -4.69634e+13 7.70909e+07 -1271.21 3.72944e+13 3.9499e+07 14352.8 PRESSAVG: 64200 3.34269e+13 -2.73279e+08 1945.44 -4.69634e+13 7.70913e+07 -1113.29 3.72944e+13 3.94992e+07 14208.8 GPRESSAVG: 64200 3.34269e+13 -2.73279e+08 1945.37 -4.69634e+13 7.70913e+07 -1111.85 3.72944e+13 3.94992e+07 14204.2 ENERGY: 64200 7239.3490 13050.5884 5862.8262 94.0565 -31401.9806 99999999.9999 0.0000 0.0000 8450.5018 99999999.9999 301.7231 99999999.9999 99999999.9999 300.3972 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64250 3.34269e+13 -2.73278e+08 2066.41 -4.69634e+13 7.70921e+07 -2151.32 3.72944e+13 3.95004e+07 14629.1 GPRESSURE: 64250 3.34269e+13 -2.73278e+08 2054.14 -4.69634e+13 7.70922e+07 -2121.82 3.72944e+13 3.95005e+07 14620 PRESSAVG: 64250 3.34269e+13 -2.73279e+08 1804.04 -4.69634e+13 7.70916e+07 -1232.79 3.72944e+13 3.94998e+07 14691.2 GPRESSAVG: 64250 3.34269e+13 -2.73279e+08 1807.41 -4.69634e+13 7.70916e+07 -1229.36 3.72944e+13 3.94998e+07 14683.5 ENERGY: 64250 7179.5673 13116.7532 5872.6133 100.2273 -31434.0179 99999999.9999 0.0000 0.0000 8419.3885 99999999.9999 300.6122 99999999.9999 99999999.9999 302.0843 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64300 3.34269e+13 -2.7328e+08 2606.71 -4.69634e+13 7.70918e+07 -1713.64 3.72944e+13 3.94986e+07 14348.7 GPRESSURE: 64300 3.34269e+13 -2.7328e+08 2602.4 -4.69634e+13 7.70918e+07 -1713.36 3.72944e+13 3.94985e+07 14347.6 PRESSAVG: 64300 3.34269e+13 -2.73279e+08 1864.63 -4.69634e+13 7.70916e+07 -1472.14 3.72944e+13 3.94988e+07 13901 GPRESSAVG: 64300 3.34269e+13 -2.73279e+08 1863.04 -4.69634e+13 7.70916e+07 -1474.78 3.72944e+13 3.94988e+07 13902.7 ENERGY: 64300 7164.8617 13062.7078 5894.9122 82.7398 -31396.0702 99999999.9999 0.0000 0.0000 8459.4193 99999999.9999 302.0415 99999999.9999 99999999.9999 302.3988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64350 3.34269e+13 -2.73279e+08 2354.9 -4.69634e+13 7.70916e+07 -1571.16 3.72944e+13 3.95005e+07 13812.2 GPRESSURE: 64350 3.34269e+13 -2.73279e+08 2375.12 -4.69634e+13 7.70917e+07 -1640.37 3.72944e+13 3.95004e+07 13756.5 PRESSAVG: 64350 3.34269e+13 -2.73279e+08 2014.53 -4.69634e+13 7.70917e+07 -1532.71 3.72944e+13 3.94995e+07 13953 GPRESSAVG: 64350 3.34269e+13 -2.73279e+08 2018.72 -4.69634e+13 7.70917e+07 -1533.53 3.72944e+13 3.94995e+07 13951.3 ENERGY: 64350 7128.8400 13096.0985 5851.2577 106.2068 -31377.5216 99999999.9999 0.0000 0.0000 8419.1971 99999999.9999 300.6054 99999999.9999 99999999.9999 301.2267 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2203.11 LOAD: AVG 2.98926 MAX 3.22665 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.965161 LDB: TIME 2203.11 LOAD: AVG 2.98926 MAX 3.04794 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.965161 PRESSURE: 64400 3.34269e+13 -2.73279e+08 2183.99 -4.69634e+13 7.70921e+07 -120.498 3.72944e+13 3.94981e+07 14639.9 GPRESSURE: 64400 3.34269e+13 -2.73279e+08 2136.21 -4.69634e+13 7.70921e+07 -81.4887 3.72944e+13 3.94982e+07 14635.9 PRESSAVG: 64400 3.34269e+13 -2.73279e+08 1970.05 -4.69634e+13 7.70918e+07 -1251.17 3.72944e+13 3.94992e+07 14350.1 GPRESSAVG: 64400 3.34269e+13 -2.73279e+08 1963.56 -4.69634e+13 7.70918e+07 -1250.24 3.72944e+13 3.94992e+07 14346.7 ENERGY: 64400 7207.2967 13140.6511 5833.4476 82.0760 -31393.2634 99999999.9999 0.0000 0.0000 8444.4069 99999999.9999 301.5055 99999999.9999 99999999.9999 302.2787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64450 3.34269e+13 -2.73279e+08 1454.27 -4.69634e+13 7.70913e+07 -1148.99 3.72944e+13 3.95e+07 13511.6 GPRESSURE: 64450 3.34269e+13 -2.73279e+08 1434.08 -4.69634e+13 7.70914e+07 -1182.89 3.72944e+13 3.95e+07 13551.4 PRESSAVG: 64450 3.34269e+13 -2.73278e+08 2058.92 -4.69634e+13 7.70917e+07 -982.435 3.72944e+13 3.95e+07 14379.8 GPRESSAVG: 64450 3.34269e+13 -2.73278e+08 2059.09 -4.69634e+13 7.70917e+07 -981.901 3.72944e+13 3.95e+07 14378 ENERGY: 64450 7226.8527 13119.2479 5845.8356 86.0010 -31396.1765 99999999.9999 0.0000 0.0000 8398.4111 99999999.9999 299.8633 99999999.9999 99999999.9999 303.0301 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64500 3.34269e+13 -2.73278e+08 1734.31 -4.69634e+13 7.70908e+07 -1136.26 3.72944e+13 3.94996e+07 14419.1 GPRESSURE: 64500 3.34269e+13 -2.73278e+08 1699.2 -4.69634e+13 7.70908e+07 -1151.51 3.72944e+13 3.94996e+07 14382.5 PRESSAVG: 64500 3.34269e+13 -2.73278e+08 2001.7 -4.69634e+13 7.70916e+07 -1209.71 3.72944e+13 3.9499e+07 14682.2 GPRESSAVG: 64500 3.34269e+13 -2.73278e+08 2000.95 -4.69634e+13 7.70916e+07 -1213.25 3.72944e+13 3.9499e+07 14679.6 TIMING: 64500 CPU: 2180.51, 0.0333245/step Wall: 2180.51, 0.0333244/step, 1.72639 hours remaining, 70048 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64500 7261.1145 13007.2999 5888.5726 94.9671 -31402.2439 99999999.9999 0.0000 0.0000 8520.2443 99999999.9999 304.2133 99999999.9999 99999999.9999 303.0563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64550 3.34269e+13 -2.7328e+08 2273.42 -4.69634e+13 7.70922e+07 -1803.43 3.72944e+13 3.95e+07 13834.7 GPRESSURE: 64550 3.34269e+13 -2.7328e+08 2325.59 -4.69634e+13 7.70921e+07 -1772.81 3.72944e+13 3.95001e+07 13858.5 PRESSAVG: 64550 3.34269e+13 -2.73278e+08 1719.01 -4.69634e+13 7.70914e+07 -1230.22 3.72944e+13 3.94992e+07 14178.1 GPRESSAVG: 64550 3.34269e+13 -2.73278e+08 1722.56 -4.69634e+13 7.70914e+07 -1229.39 3.72944e+13 3.94992e+07 14171.9 ENERGY: 64550 7160.1599 13021.5293 5865.6504 87.5070 -31336.9373 99999999.9999 0.0000 0.0000 8576.5323 99999999.9999 306.2230 99999999.9999 99999999.9999 302.9889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64600 3.34269e+13 -2.73278e+08 2165.76 -4.69634e+13 7.70916e+07 -1280.16 3.72944e+13 3.94982e+07 14514.5 GPRESSURE: 64600 3.34269e+13 -2.73278e+08 2108.07 -4.69634e+13 7.70917e+07 -1349.82 3.72944e+13 3.94982e+07 14517.6 PRESSAVG: 64600 3.34269e+13 -2.73279e+08 1793.84 -4.69634e+13 7.7092e+07 -1067.3 3.72944e+13 3.94991e+07 14192.7 GPRESSAVG: 64600 3.34269e+13 -2.73279e+08 1792.61 -4.69634e+13 7.7092e+07 -1066.52 3.72944e+13 3.94991e+07 14195.3 ENERGY: 64600 7215.8300 13065.6979 5858.4699 86.6225 -31344.9853 99999999.9999 0.0000 0.0000 8504.5195 99999999.9999 303.6518 99999999.9999 99999999.9999 303.8092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64650 3.34269e+13 -2.73279e+08 2206.85 -4.69634e+13 7.70913e+07 -997.302 3.72944e+13 3.94996e+07 13771.1 GPRESSURE: 64650 3.34269e+13 -2.73279e+08 2294.4 -4.69634e+13 7.70913e+07 -944.388 3.72944e+13 3.94996e+07 13720.7 PRESSAVG: 64650 3.34269e+13 -2.73279e+08 2065.18 -4.69634e+13 7.70916e+07 -1260.38 3.72944e+13 3.94994e+07 14620.9 GPRESSAVG: 64650 3.34269e+13 -2.73279e+08 2064.99 -4.69634e+13 7.70916e+07 -1262.3 3.72944e+13 3.94994e+07 14618.4 ENERGY: 64650 7183.7015 13032.0127 5889.8932 96.5625 -31372.1865 99999999.9999 0.0000 0.0000 8516.3957 99999999.9999 304.0759 99999999.9999 99999999.9999 304.1839 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64700 3.34269e+13 -2.73279e+08 1162.1 -4.69634e+13 7.70911e+07 -1186.99 3.72944e+13 3.95006e+07 14592.4 GPRESSURE: 64700 3.34269e+13 -2.73279e+08 1175.85 -4.69634e+13 7.70911e+07 -1130.5 3.72944e+13 3.95007e+07 14603.7 PRESSAVG: 64700 3.34269e+13 -2.73279e+08 1873.73 -4.69634e+13 7.70912e+07 -1281.14 3.72944e+13 3.94999e+07 14284.7 GPRESSAVG: 64700 3.34269e+13 -2.73279e+08 1876.3 -4.69634e+13 7.70912e+07 -1280.62 3.72944e+13 3.94999e+07 14278.9 ENERGY: 64700 7231.0868 13088.1879 5847.8828 94.6042 -31368.9956 99999999.9999 0.0000 0.0000 8463.3091 99999999.9999 302.1804 99999999.9999 99999999.9999 303.9788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64750 3.34269e+13 -2.73278e+08 1170.63 -4.69634e+13 7.70913e+07 -1079.93 3.72944e+13 3.94988e+07 14011.8 GPRESSURE: 64750 3.34269e+13 -2.73278e+08 1188.74 -4.69634e+13 7.70913e+07 -1127.19 3.72944e+13 3.94988e+07 14035.2 PRESSAVG: 64750 3.34269e+13 -2.73279e+08 1863.43 -4.69634e+13 7.70915e+07 -1214.04 3.72944e+13 3.94993e+07 13984.5 GPRESSAVG: 64750 3.34269e+13 -2.73279e+08 1863 -4.69634e+13 7.70915e+07 -1214.83 3.72944e+13 3.94993e+07 13980.5 ENERGY: 64750 7210.7947 12974.3226 5833.9039 88.1243 -31394.7218 99999999.9999 0.0000 0.0000 8505.2272 99999999.9999 303.6771 99999999.9999 99999999.9999 303.7156 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64800 3.34269e+13 -2.73279e+08 1787.04 -4.69634e+13 7.70915e+07 -1095.58 3.72944e+13 3.94991e+07 15432.2 GPRESSURE: 64800 3.34269e+13 -2.73279e+08 1804.64 -4.69634e+13 7.70915e+07 -1065.45 3.72944e+13 3.94991e+07 15466.4 PRESSAVG: 64800 3.34269e+13 -2.73279e+08 1996.92 -4.69634e+13 7.70912e+07 -1328.56 3.72944e+13 3.94989e+07 14448.7 GPRESSAVG: 64800 3.34269e+13 -2.73279e+08 1996.33 -4.69634e+13 7.70912e+07 -1329.35 3.72944e+13 3.94989e+07 14447.4 ENERGY: 64800 7213.5947 12978.8278 5814.3699 92.5029 -31406.1690 99999999.9999 0.0000 0.0000 8583.0798 99999999.9999 306.4568 99999999.9999 99999999.9999 302.5153 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64850 3.34269e+13 -2.73279e+08 2425.57 -4.69634e+13 7.70924e+07 -1527.17 3.72944e+13 3.95007e+07 13418.8 GPRESSURE: 64850 3.34269e+13 -2.73279e+08 2389.7 -4.69634e+13 7.70925e+07 -1509.02 3.72944e+13 3.95006e+07 13401.1 PRESSAVG: 64850 3.34269e+13 -2.73279e+08 1925.9 -4.69634e+13 7.70918e+07 -908.238 3.72944e+13 3.94996e+07 14083.5 GPRESSAVG: 64850 3.34269e+13 -2.73279e+08 1927.17 -4.69634e+13 7.70918e+07 -904.403 3.72944e+13 3.94996e+07 14078.8 ENERGY: 64850 7178.7935 13127.6641 5835.0934 95.9085 -31389.7979 99999999.9999 0.0000 0.0000 8465.0692 99999999.9999 302.2433 99999999.9999 99999999.9999 302.3703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64900 3.34269e+13 -2.73279e+08 1499.91 -4.69634e+13 7.70922e+07 -1371.39 3.72944e+13 3.94987e+07 14783.6 GPRESSURE: 64900 3.34269e+13 -2.73279e+08 1469.95 -4.69634e+13 7.70922e+07 -1409.24 3.72944e+13 3.94987e+07 14797.6 PRESSAVG: 64900 3.34269e+13 -2.73279e+08 2010.84 -4.69634e+13 7.70915e+07 -1404.35 3.72944e+13 3.9499e+07 14137.6 GPRESSAVG: 64900 3.34269e+13 -2.73279e+08 2008.93 -4.69634e+13 7.70915e+07 -1406.16 3.72944e+13 3.9499e+07 14130.6 ENERGY: 64900 7197.2617 13133.7506 5846.3439 98.3705 -31417.1041 99999999.9999 0.0000 0.0000 8505.8855 99999999.9999 303.7006 99999999.9999 99999999.9999 304.1715 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 64950 3.34269e+13 -2.73279e+08 1046.77 -4.69634e+13 7.70916e+07 -1715.47 3.72944e+13 3.9498e+07 15000.2 GPRESSURE: 64950 3.34269e+13 -2.73279e+08 1099.89 -4.69634e+13 7.70916e+07 -1720.68 3.72944e+13 3.94979e+07 15091.1 PRESSAVG: 64950 3.34269e+13 -2.73279e+08 1811.34 -4.69634e+13 7.70917e+07 -1487.47 3.72944e+13 3.94993e+07 14377.6 GPRESSAVG: 64950 3.34269e+13 -2.73279e+08 1810.1 -4.69634e+13 7.70917e+07 -1489.7 3.72944e+13 3.94993e+07 14375.6 ENERGY: 64950 7216.7143 13129.0226 5826.4644 72.9822 -31372.3087 99999999.9999 0.0000 0.0000 8517.0230 99999999.9999 304.0983 99999999.9999 99999999.9999 303.7616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65000 3.34269e+13 -2.73278e+08 1839.53 -4.69634e+13 7.70912e+07 -996.646 3.72944e+13 3.94996e+07 14623.8 GPRESSURE: 65000 3.34269e+13 -2.73278e+08 1780.33 -4.69634e+13 7.70912e+07 -986.184 3.72944e+13 3.94997e+07 14612.3 PRESSAVG: 65000 3.34269e+13 -2.73278e+08 2047.12 -4.69634e+13 7.70914e+07 -1327.6 3.72944e+13 3.94994e+07 14737.8 GPRESSAVG: 65000 3.34269e+13 -2.73278e+08 2046.35 -4.69634e+13 7.70914e+07 -1323.06 3.72944e+13 3.94994e+07 14733.9 TIMING: 65000 CPU: 2197.33, 0.0336371/step Wall: 2197.33, 0.0336371/step, 1.73792 hours remaining, 70164 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 7183.3428 13040.5591 5868.2362 90.8253 -31353.5824 99999999.9999 0.0000 0.0000 8493.7696 99999999.9999 303.2680 99999999.9999 99999999.9999 303.9391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65050 3.34269e+13 -2.73278e+08 2166.37 -4.69634e+13 7.70921e+07 -1262.05 3.72944e+13 3.94986e+07 13847.2 GPRESSURE: 65050 3.34269e+13 -2.73278e+08 2190.34 -4.69634e+13 7.70921e+07 -1332.74 3.72944e+13 3.94986e+07 13881.4 PRESSAVG: 65050 3.34269e+13 -2.73278e+08 1945.54 -4.69634e+13 7.70916e+07 -1200.61 3.72944e+13 3.94993e+07 14254.3 GPRESSAVG: 65050 3.34269e+13 -2.73278e+08 1939.95 -4.69634e+13 7.70916e+07 -1200.16 3.72944e+13 3.94993e+07 14247.9 ENERGY: 65050 7158.0221 13139.5213 5829.2069 85.7611 -31358.3141 99999999.9999 0.0000 0.0000 8462.6928 99999999.9999 302.1584 99999999.9999 99999999.9999 303.4560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65100 3.34269e+13 -2.73279e+08 1749.47 -4.69634e+13 7.7092e+07 -1481.16 3.72944e+13 3.9499e+07 15611.8 GPRESSURE: 65100 3.34269e+13 -2.73279e+08 1776.79 -4.69634e+13 7.70921e+07 -1535.96 3.72944e+13 3.9499e+07 15625.2 PRESSAVG: 65100 3.34269e+13 -2.73278e+08 2084.94 -4.69634e+13 7.70915e+07 -1173.96 3.72944e+13 3.94993e+07 14287.8 GPRESSAVG: 65100 3.34269e+13 -2.73278e+08 2087.21 -4.69634e+13 7.70915e+07 -1181.08 3.72944e+13 3.94993e+07 14287.9 ENERGY: 65100 7180.1283 13148.6109 5826.8287 94.0046 -31373.1583 99999999.9999 0.0000 0.0000 8488.6156 99999999.9999 303.0840 99999999.9999 99999999.9999 303.3334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65150 3.34269e+13 -2.73279e+08 1835.91 -4.69634e+13 7.70918e+07 -1818.13 3.72944e+13 3.9499e+07 14863.1 GPRESSURE: 65150 3.34269e+13 -2.73279e+08 1824.89 -4.69634e+13 7.70918e+07 -1844.78 3.72944e+13 3.94991e+07 14828.3 PRESSAVG: 65150 3.34269e+13 -2.73279e+08 1965.04 -4.69634e+13 7.70916e+07 -1188.48 3.72944e+13 3.9499e+07 14250.9 GPRESSAVG: 65150 3.34269e+13 -2.73279e+08 1965.31 -4.69634e+13 7.70916e+07 -1188.22 3.72944e+13 3.9499e+07 14248.2 ENERGY: 65150 7210.4696 13198.0672 5836.6928 91.3410 -31420.4325 99999999.9999 0.0000 0.0000 8359.4668 99999999.9999 298.4728 99999999.9999 99999999.9999 303.0336 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65200 3.34269e+13 -2.73279e+08 2695.92 -4.69634e+13 7.70909e+07 -902.082 3.72944e+13 3.95005e+07 13249 GPRESSURE: 65200 3.34269e+13 -2.73279e+08 2636.41 -4.69634e+13 7.70909e+07 -948.556 3.72944e+13 3.95004e+07 13185.9 PRESSAVG: 65200 3.34269e+13 -2.73279e+08 1826.17 -4.69634e+13 7.70915e+07 -1077.97 3.72944e+13 3.94989e+07 14238.6 GPRESSAVG: 65200 3.34269e+13 -2.73279e+08 1825.99 -4.69634e+13 7.70915e+07 -1078.63 3.72944e+13 3.94989e+07 14231.3 ENERGY: 65200 7182.5519 13102.0044 5835.9894 79.9851 -31408.2419 99999999.9999 0.0000 0.0000 8500.4701 99999999.9999 303.5072 99999999.9999 99999999.9999 301.9021 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65250 3.34269e+13 -2.73278e+08 1568.9 -4.69634e+13 7.70921e+07 -1286.48 3.72944e+13 3.94992e+07 14146.9 GPRESSURE: 65250 3.34269e+13 -2.73278e+08 1577.97 -4.69634e+13 7.70921e+07 -1308.72 3.72944e+13 3.94991e+07 14150.3 PRESSAVG: 65250 3.34269e+13 -2.73278e+08 1780.95 -4.69634e+13 7.70915e+07 -1145.15 3.72944e+13 3.94988e+07 14261 GPRESSAVG: 65250 3.34269e+13 -2.73278e+08 1779.88 -4.69634e+13 7.70915e+07 -1142.39 3.72944e+13 3.94988e+07 14258.3 ENERGY: 65250 7156.3050 13154.2127 5809.3065 85.4156 -31387.4893 99999999.9999 0.0000 0.0000 8508.8765 99999999.9999 303.8074 99999999.9999 99999999.9999 302.9541 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65300 3.34269e+13 -2.73278e+08 2386.45 -4.69634e+13 7.70909e+07 -855.477 3.72944e+13 3.94992e+07 15225.5 GPRESSURE: 65300 3.34269e+13 -2.73278e+08 2417.6 -4.69634e+13 7.70909e+07 -775.942 3.72944e+13 3.94992e+07 15247.4 PRESSAVG: 65300 3.34269e+13 -2.73278e+08 1883.97 -4.69634e+13 7.70914e+07 -1390.08 3.72944e+13 3.94991e+07 14182.6 GPRESSAVG: 65300 3.34269e+13 -2.73278e+08 1885.38 -4.69634e+13 7.70914e+07 -1387.6 3.72944e+13 3.94991e+07 14179.7 ENERGY: 65300 7207.9104 13119.6065 5845.4704 93.9996 -31408.0854 99999999.9999 0.0000 0.0000 8507.4211 99999999.9999 303.7554 99999999.9999 99999999.9999 303.4970 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65350 3.34269e+13 -2.73278e+08 1811 -4.69634e+13 7.70911e+07 -1190.73 3.72944e+13 3.94986e+07 13850.2 GPRESSURE: 65350 3.34269e+13 -2.73278e+08 1819.1 -4.69634e+13 7.70911e+07 -1168.73 3.72944e+13 3.94986e+07 13814.5 PRESSAVG: 65350 3.34269e+13 -2.73278e+08 2034.23 -4.69634e+13 7.70917e+07 -1212.56 3.72944e+13 3.94996e+07 14428.7 GPRESSAVG: 65350 3.34269e+13 -2.73278e+08 2033.38 -4.69634e+13 7.70917e+07 -1209.43 3.72944e+13 3.94996e+07 14424.6 ENERGY: 65350 7229.6339 13019.6326 5804.3386 82.3965 -31369.9619 99999999.9999 0.0000 0.0000 8566.6510 99999999.9999 305.8702 99999999.9999 99999999.9999 303.3432 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65400 3.34269e+13 -2.73278e+08 2156.16 -4.69634e+13 7.70913e+07 -638.955 3.72944e+13 3.94988e+07 14433.3 GPRESSURE: 65400 3.34269e+13 -2.73278e+08 2171.76 -4.69634e+13 7.70913e+07 -646.34 3.72944e+13 3.94988e+07 14363 PRESSAVG: 65400 3.34269e+13 -2.73278e+08 1986.17 -4.69634e+13 7.70913e+07 -1266.15 3.72944e+13 3.94997e+07 14261.8 GPRESSAVG: 65400 3.34269e+13 -2.73278e+08 1983.27 -4.69634e+13 7.70913e+07 -1266.22 3.72944e+13 3.94997e+07 14258.6 ENERGY: 65400 7200.3883 13127.5810 5833.4410 91.8586 -31357.5813 99999999.9999 0.0000 0.0000 8468.6491 99999999.9999 302.3711 99999999.9999 99999999.9999 304.7821 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65450 3.34269e+13 -2.73279e+08 2491.58 -4.69634e+13 7.70916e+07 -1590.75 3.72944e+13 3.94994e+07 14386.6 GPRESSURE: 65450 3.34269e+13 -2.73279e+08 2495.56 -4.69634e+13 7.70916e+07 -1606.58 3.72944e+13 3.94994e+07 14424.1 PRESSAVG: 65450 3.34269e+13 -2.73279e+08 1757.19 -4.69634e+13 7.70915e+07 -1116.22 3.72944e+13 3.94998e+07 14190.1 GPRESSAVG: 65450 3.34269e+13 -2.73279e+08 1760.02 -4.69634e+13 7.70915e+07 -1120 3.72944e+13 3.94998e+07 14188.7 ENERGY: 65450 7268.1671 13065.8440 5872.2901 88.9667 -31363.4960 99999999.9999 0.0000 0.0000 8446.5723 99999999.9999 301.5828 99999999.9999 99999999.9999 302.3313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65500 3.34269e+13 -2.73279e+08 2013.73 -4.69634e+13 7.70914e+07 -1852.66 3.72944e+13 3.94982e+07 13084 GPRESSURE: 65500 3.34269e+13 -2.73279e+08 1990.75 -4.69634e+13 7.70914e+07 -1779.77 3.72944e+13 3.94983e+07 13111.4 PRESSAVG: 65500 3.34269e+13 -2.73279e+08 1992.33 -4.69634e+13 7.70915e+07 -1427.48 3.72944e+13 3.94993e+07 14290.3 GPRESSAVG: 65500 3.34269e+13 -2.73279e+08 1993.91 -4.69634e+13 7.70915e+07 -1420.82 3.72944e+13 3.94993e+07 14284.2 TIMING: 65500 CPU: 2214.11, 0.0335591/step Wall: 2214.11, 0.0335591/step, 1.72923 hours remaining, 70042 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65500 7214.9640 13058.2044 5851.2800 97.4082 -31385.6800 99999999.9999 0.0000 0.0000 8467.1706 99999999.9999 302.3183 99999999.9999 99999999.9999 304.0649 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65550 3.34269e+13 -2.73278e+08 1903.68 -4.69634e+13 7.70923e+07 -906.127 3.72944e+13 3.95009e+07 15484.7 GPRESSURE: 65550 3.34269e+13 -2.73278e+08 1904.49 -4.69634e+13 7.70923e+07 -929.927 3.72944e+13 3.95008e+07 15529.9 PRESSAVG: 65550 3.34269e+13 -2.73278e+08 1816.68 -4.69634e+13 7.70915e+07 -1456.21 3.72944e+13 3.94992e+07 14027.1 GPRESSAVG: 65550 3.34269e+13 -2.73278e+08 1815.46 -4.69634e+13 7.70915e+07 -1459.6 3.72944e+13 3.94992e+07 14022.6 ENERGY: 65550 7171.7506 13112.9248 5824.4489 85.1714 -31403.0851 99999999.9999 0.0000 0.0000 8487.8105 99999999.9999 303.0552 99999999.9999 99999999.9999 302.7334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65600 3.34269e+13 -2.73278e+08 2010.21 -4.69634e+13 7.70907e+07 -1034.21 3.72944e+13 3.94991e+07 15476.4 GPRESSURE: 65600 3.34269e+13 -2.73278e+08 2026.84 -4.69634e+13 7.70908e+07 -1033.72 3.72944e+13 3.94991e+07 15457.3 PRESSAVG: 65600 3.34269e+13 -2.73278e+08 1920.03 -4.69634e+13 7.70918e+07 -1060.92 3.72944e+13 3.94994e+07 14283.1 GPRESSAVG: 65600 3.34269e+13 -2.73278e+08 1923.87 -4.69634e+13 7.70918e+07 -1061.17 3.72944e+13 3.94994e+07 14281.7 ENERGY: 65600 7210.5525 13164.0515 5786.0442 90.8208 -31404.2096 99999999.9999 0.0000 0.0000 8471.8273 99999999.9999 302.4846 99999999.9999 99999999.9999 303.1002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65650 3.34269e+13 -2.7328e+08 1863.05 -4.69634e+13 7.70912e+07 -959.893 3.72944e+13 3.94988e+07 14237.7 GPRESSURE: 65650 3.34269e+13 -2.7328e+08 1878.42 -4.69634e+13 7.70912e+07 -940.824 3.72944e+13 3.94989e+07 14249.1 PRESSAVG: 65650 3.34269e+13 -2.73279e+08 1826.4 -4.69634e+13 7.70917e+07 -1258.35 3.72944e+13 3.94993e+07 14371.1 GPRESSAVG: 65650 3.34269e+13 -2.73279e+08 1825.91 -4.69634e+13 7.70917e+07 -1256.87 3.72944e+13 3.94993e+07 14365.4 ENERGY: 65650 7202.5512 13057.5308 5826.7125 90.1913 -31372.9307 99999999.9999 0.0000 0.0000 8504.1980 99999999.9999 303.6403 99999999.9999 99999999.9999 303.1043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65700 3.34269e+13 -2.73278e+08 2590.24 -4.69634e+13 7.7091e+07 -1668.86 3.72944e+13 3.95e+07 14620.8 GPRESSURE: 65700 3.34269e+13 -2.73278e+08 2559.46 -4.69634e+13 7.7091e+07 -1655.13 3.72944e+13 3.95e+07 14633.5 PRESSAVG: 65700 3.34269e+13 -2.73279e+08 2070.99 -4.69634e+13 7.70913e+07 -1346.95 3.72944e+13 3.94991e+07 14338.8 GPRESSAVG: 65700 3.34269e+13 -2.73279e+08 2064.66 -4.69634e+13 7.70913e+07 -1346.84 3.72944e+13 3.94991e+07 14337.7 ENERGY: 65700 7278.5154 13182.2822 5828.0153 90.7529 -31387.1815 99999999.9999 0.0000 0.0000 8391.4811 99999999.9999 299.6158 99999999.9999 99999999.9999 303.2653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65750 3.34269e+13 -2.73278e+08 1890.15 -4.69634e+13 7.7092e+07 -1810.16 3.72944e+13 3.94992e+07 13472.2 GPRESSURE: 65750 3.34269e+13 -2.73278e+08 1922.91 -4.69634e+13 7.7092e+07 -1779.55 3.72944e+13 3.94992e+07 13508.6 PRESSAVG: 65750 3.34269e+13 -2.73278e+08 1799.14 -4.69634e+13 7.70914e+07 -1348.69 3.72944e+13 3.94993e+07 14127 GPRESSAVG: 65750 3.34269e+13 -2.73278e+08 1799.78 -4.69634e+13 7.70914e+07 -1345.89 3.72944e+13 3.94993e+07 14123.1 ENERGY: 65750 7151.2535 13046.7463 5821.1080 88.7334 -31387.3675 99999999.9999 0.0000 0.0000 8458.3789 99999999.9999 302.0044 99999999.9999 99999999.9999 302.2092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65800 3.34269e+13 -2.73278e+08 2581.79 -4.69634e+13 7.70917e+07 -1213.45 3.72944e+13 3.94988e+07 13928.6 GPRESSURE: 65800 3.34269e+13 -2.73279e+08 2576.18 -4.69634e+13 7.70917e+07 -1198.06 3.72944e+13 3.94989e+07 13962.9 PRESSAVG: 65800 3.34269e+13 -2.73279e+08 1824.46 -4.69634e+13 7.70915e+07 -1475.09 3.72944e+13 3.94995e+07 14324.5 GPRESSAVG: 65800 3.34269e+13 -2.73279e+08 1826.58 -4.69634e+13 7.70915e+07 -1476.65 3.72944e+13 3.94995e+07 14321.6 ENERGY: 65800 7175.4944 13042.0608 5825.4841 89.1065 -31388.7146 99999999.9999 0.0000 0.0000 8528.0928 99999999.9999 304.4935 99999999.9999 99999999.9999 300.1875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65850 3.34269e+13 -2.73279e+08 2436.12 -4.69634e+13 7.7092e+07 -1575.78 3.72944e+13 3.94992e+07 14484.2 GPRESSURE: 65850 3.34269e+13 -2.73279e+08 2425.09 -4.69634e+13 7.7092e+07 -1572.48 3.72944e+13 3.94992e+07 14567.4 PRESSAVG: 65850 3.34269e+13 -2.73278e+08 2092.65 -4.69634e+13 7.70915e+07 -1396.3 3.72944e+13 3.94992e+07 14350 GPRESSAVG: 65850 3.34269e+13 -2.73278e+08 2090.85 -4.69634e+13 7.70915e+07 -1395.99 3.72944e+13 3.94992e+07 14347.9 ENERGY: 65850 7218.1797 13178.1273 5805.2392 94.6965 -31390.5454 99999999.9999 0.0000 0.0000 8373.5656 99999999.9999 298.9762 99999999.9999 99999999.9999 301.5712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65900 3.34269e+13 -2.73279e+08 1482.25 -4.69634e+13 7.70918e+07 -550.09 3.72944e+13 3.94977e+07 14357.9 GPRESSURE: 65900 3.34269e+13 -2.73279e+08 1518.69 -4.69634e+13 7.70918e+07 -610.181 3.72944e+13 3.94977e+07 14424 PRESSAVG: 65900 3.34269e+13 -2.73279e+08 2023.93 -4.69634e+13 7.70913e+07 -882.108 3.72944e+13 3.94997e+07 14374.4 GPRESSAVG: 65900 3.34269e+13 -2.73279e+08 2024.1 -4.69634e+13 7.70913e+07 -883.18 3.72944e+13 3.94997e+07 14371.1 ENERGY: 65900 7249.6740 13180.9982 5821.8018 95.9825 -31421.3917 99999999.9999 0.0000 0.0000 8319.0881 99999999.9999 297.0310 99999999.9999 99999999.9999 301.4070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 65950 3.34269e+13 -2.73279e+08 2944.43 -4.69634e+13 7.70916e+07 -1957.2 3.72944e+13 3.95006e+07 14297.9 GPRESSURE: 65950 3.34269e+13 -2.73279e+08 2892.2 -4.69634e+13 7.70915e+07 -1907.43 3.72944e+13 3.95006e+07 14337.3 PRESSAVG: 65950 3.34269e+13 -2.73279e+08 1738.41 -4.69634e+13 7.70915e+07 -1225.7 3.72944e+13 3.94987e+07 14355.7 GPRESSAVG: 65950 3.34269e+13 -2.73279e+08 1740.81 -4.69634e+13 7.70915e+07 -1226.34 3.72944e+13 3.94988e+07 14352.5 ENERGY: 65950 7237.3509 13057.7346 5828.5793 88.9451 -31428.6685 99999999.9999 0.0000 0.0000 8374.5514 99999999.9999 299.0114 99999999.9999 99999999.9999 299.2056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66000 3.34269e+13 -2.73279e+08 1571.01 -4.69634e+13 7.70914e+07 -1106.88 3.72944e+13 3.94985e+07 14414.2 GPRESSURE: 66000 3.34269e+13 -2.73279e+08 1595.75 -4.69634e+13 7.70914e+07 -1160.93 3.72944e+13 3.94985e+07 14353.4 PRESSAVG: 66000 3.34269e+13 -2.73279e+08 2001.75 -4.69634e+13 7.70918e+07 -1308.76 3.72944e+13 3.94992e+07 13999.8 GPRESSAVG: 66000 3.34269e+13 -2.73279e+08 2000.93 -4.69634e+13 7.70918e+07 -1310.38 3.72944e+13 3.94992e+07 13995.6 TIMING: 66000 CPU: 2230.96, 0.0337036/step Wall: 2230.96, 0.0337036/step, 1.73199 hours remaining, 70276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 7201.3325 13139.5469 5805.0475 103.5386 -31410.5323 99999999.9999 0.0000 0.0000 8294.8525 99999999.9999 296.1657 99999999.9999 99999999.9999 299.1507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66050 3.34269e+13 -2.73278e+08 1991.92 -4.69634e+13 7.70912e+07 -471.257 3.72944e+13 3.9499e+07 14240.6 GPRESSURE: 66050 3.34269e+13 -2.73278e+08 2062.12 -4.69634e+13 7.70912e+07 -503.179 3.72944e+13 3.94991e+07 14237.5 PRESSAVG: 66050 3.34269e+13 -2.73278e+08 2018.65 -4.69634e+13 7.70916e+07 -1247.17 3.72944e+13 3.94991e+07 14385.3 GPRESSAVG: 66050 3.34269e+13 -2.73278e+08 2019.92 -4.69634e+13 7.70916e+07 -1244.07 3.72944e+13 3.94991e+07 14381.5 ENERGY: 66050 7207.9340 13062.2089 5830.5024 92.8767 -31413.7373 99999999.9999 0.0000 0.0000 8354.2333 99999999.9999 298.2859 99999999.9999 99999999.9999 300.2085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66100 3.34269e+13 -2.73279e+08 2398.7 -4.69634e+13 7.7092e+07 -1052.11 3.72944e+13 3.94998e+07 13937.8 GPRESSURE: 66100 3.34269e+13 -2.73279e+08 2416.87 -4.69634e+13 7.7092e+07 -1109.89 3.72944e+13 3.94997e+07 13985.2 PRESSAVG: 66100 3.34269e+13 -2.73278e+08 1911.62 -4.69634e+13 7.70915e+07 -1205.87 3.72944e+13 3.94996e+07 14012.4 GPRESSAVG: 66100 3.34269e+13 -2.73278e+08 1916.35 -4.69634e+13 7.70915e+07 -1207.9 3.72944e+13 3.94996e+07 14006.8 ENERGY: 66100 7227.1348 13038.5458 5845.0551 93.4154 -31450.0438 99999999.9999 0.0000 0.0000 8377.1843 99999999.9999 299.1054 99999999.9999 99999999.9999 299.3987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66150 3.34269e+13 -2.73279e+08 1506.62 -4.69634e+13 7.70927e+07 -1917.82 3.72944e+13 3.95003e+07 14894.4 GPRESSURE: 66150 3.34269e+13 -2.73279e+08 1551.77 -4.69634e+13 7.70928e+07 -1853.81 3.72944e+13 3.95004e+07 14909.1 PRESSAVG: 66150 3.34269e+13 -2.73279e+08 1896.15 -4.69634e+13 7.70919e+07 -1357.59 3.72944e+13 3.9499e+07 14028.3 GPRESSAVG: 66150 3.34269e+13 -2.73279e+08 1893.97 -4.69634e+13 7.70919e+07 -1348.85 3.72944e+13 3.9499e+07 14026.3 ENERGY: 66150 7230.1161 13077.1634 5786.9363 88.7294 -31405.2240 99999999.9999 0.0000 0.0000 8348.8062 99999999.9999 298.0921 99999999.9999 99999999.9999 298.7101 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66200 3.34269e+13 -2.73279e+08 1696.55 -4.69634e+13 7.70916e+07 -2245.63 3.72944e+13 3.94981e+07 15202.3 GPRESSURE: 66200 3.34269e+13 -2.73279e+08 1695.05 -4.69634e+13 7.70915e+07 -2273.37 3.72944e+13 3.94981e+07 15163.7 PRESSAVG: 66200 3.34269e+13 -2.73279e+08 1799.5 -4.69634e+13 7.70914e+07 -1405.99 3.72944e+13 3.94991e+07 14491.4 GPRESSAVG: 66200 3.34269e+13 -2.73279e+08 1796.23 -4.69634e+13 7.70914e+07 -1411.38 3.72944e+13 3.94991e+07 14486 ENERGY: 66200 7219.9049 13055.2428 5821.3849 93.9474 -31388.0047 99999999.9999 0.0000 0.0000 8412.2740 99999999.9999 300.3582 99999999.9999 99999999.9999 298.8024 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66250 3.34269e+13 -2.73279e+08 1918.17 -4.69634e+13 7.70917e+07 -825.457 3.72944e+13 3.95006e+07 13356 GPRESSURE: 66250 3.34269e+13 -2.73279e+08 1948.95 -4.69634e+13 7.70916e+07 -818.708 3.72944e+13 3.95007e+07 13433.5 PRESSAVG: 66250 3.34269e+13 -2.73279e+08 2003.92 -4.69634e+13 7.70915e+07 -1355.34 3.72944e+13 3.9499e+07 14404.4 GPRESSAVG: 66250 3.34269e+13 -2.73279e+08 2004.19 -4.69634e+13 7.70915e+07 -1355.03 3.72944e+13 3.9499e+07 14403.3 ENERGY: 66250 7173.0262 13076.3484 5828.9807 89.8955 -31386.7756 99999999.9999 0.0000 0.0000 8318.6339 99999999.9999 297.0148 99999999.9999 99999999.9999 299.8143 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66300 3.34269e+13 -2.73279e+08 2097.46 -4.69634e+13 7.70909e+07 -1222.87 3.72944e+13 3.94976e+07 14332.2 GPRESSURE: 66300 3.34269e+13 -2.73279e+08 2072.39 -4.69634e+13 7.70909e+07 -1234.82 3.72944e+13 3.94978e+07 14304.3 PRESSAVG: 66300 3.34269e+13 -2.73279e+08 1791.25 -4.69634e+13 7.70911e+07 -1341.41 3.72944e+13 3.9499e+07 14030.8 GPRESSAVG: 66300 3.34269e+13 -2.73279e+08 1790.87 -4.69634e+13 7.70911e+07 -1340.55 3.72944e+13 3.9499e+07 14024 ENERGY: 66300 7182.2958 12966.3335 5782.4975 97.6888 -31412.2446 99999999.9999 0.0000 0.0000 8453.1882 99999999.9999 301.8191 99999999.9999 99999999.9999 300.1102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66350 3.34269e+13 -2.73278e+08 2583.17 -4.69634e+13 7.70907e+07 -992.56 3.72944e+13 3.94994e+07 13914.1 GPRESSURE: 66350 3.34269e+13 -2.73278e+08 2633.8 -4.69634e+13 7.70907e+07 -1038.15 3.72944e+13 3.94994e+07 13945.2 PRESSAVG: 66350 3.34269e+13 -2.73278e+08 1969.96 -4.69634e+13 7.70911e+07 -1373.05 3.72944e+13 3.94994e+07 14240.2 GPRESSAVG: 66350 3.34269e+13 -2.73278e+08 1968.96 -4.69634e+13 7.70911e+07 -1373.2 3.72944e+13 3.94994e+07 14238.7 ENERGY: 66350 7183.6656 13071.2678 5819.9937 78.6634 -31386.6668 99999999.9999 0.0000 0.0000 8399.5647 99999999.9999 299.9044 99999999.9999 99999999.9999 299.3219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66400 3.34269e+13 -2.73279e+08 1783.79 -4.69634e+13 7.7092e+07 -1564.5 3.72944e+13 3.94986e+07 15785 GPRESSURE: 66400 3.34269e+13 -2.73279e+08 1851.46 -4.69634e+13 7.70921e+07 -1600.44 3.72944e+13 3.94987e+07 15735.5 PRESSAVG: 66400 3.34269e+13 -2.73278e+08 2035.11 -4.69634e+13 7.70918e+07 -1207.31 3.72944e+13 3.94992e+07 14341.5 GPRESSAVG: 66400 3.34269e+13 -2.73278e+08 2034.84 -4.69634e+13 7.70918e+07 -1208.14 3.72944e+13 3.94992e+07 14338.5 ENERGY: 66400 7191.0901 12999.3163 5815.4321 80.1861 -31424.6060 99999999.9999 0.0000 0.0000 8485.8527 99999999.9999 302.9853 99999999.9999 99999999.9999 299.9920 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66450 3.34269e+13 -2.7328e+08 1439.09 -4.69634e+13 7.70917e+07 -1163.85 3.72944e+13 3.94986e+07 14038.6 GPRESSURE: 66450 3.34269e+13 -2.7328e+08 1521.59 -4.69634e+13 7.70918e+07 -1100.23 3.72944e+13 3.94987e+07 14042.1 PRESSAVG: 66450 3.34269e+13 -2.73279e+08 1869.13 -4.69634e+13 7.70915e+07 -970.654 3.72944e+13 3.94996e+07 14374.7 GPRESSAVG: 66450 3.34269e+13 -2.73279e+08 1869.22 -4.69634e+13 7.70915e+07 -967.53 3.72944e+13 3.94996e+07 14372.3 ENERGY: 66450 7205.8395 13086.1995 5816.3561 85.6604 -31401.6889 99999999.9999 0.0000 0.0000 8404.0313 99999999.9999 300.0639 99999999.9999 99999999.9999 300.8455 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66500 3.34269e+13 -2.73279e+08 2186.58 -4.69634e+13 7.70919e+07 -889.932 3.72944e+13 3.95e+07 14362.3 GPRESSURE: 66500 3.34269e+13 -2.73279e+08 2193.51 -4.69634e+13 7.70918e+07 -904.695 3.72944e+13 3.95001e+07 14343.9 PRESSAVG: 66500 3.34269e+13 -2.73279e+08 1862.79 -4.69634e+13 7.70917e+07 -1306.08 3.72944e+13 3.9499e+07 14504.2 GPRESSAVG: 66500 3.34269e+13 -2.73279e+08 1860.34 -4.69634e+13 7.70917e+07 -1307.03 3.72944e+13 3.9499e+07 14497.9 TIMING: 66500 CPU: 2247.78, 0.0336436/step Wall: 2247.78, 0.0336436/step, 1.72424 hours remaining, 70087 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66500 7167.2786 13078.7006 5833.0362 84.6435 -31369.2536 99999999.9999 0.0000 0.0000 8399.2460 99999999.9999 299.8931 99999999.9999 99999999.9999 300.3212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66550 3.34269e+13 -2.73278e+08 1721.32 -4.69634e+13 7.70913e+07 -639.639 3.72944e+13 3.94998e+07 14199.4 GPRESSURE: 66550 3.34269e+13 -2.73278e+08 1740.06 -4.69634e+13 7.70912e+07 -632.538 3.72944e+13 3.94998e+07 14238.8 PRESSAVG: 66550 3.34269e+13 -2.73278e+08 1999.36 -4.69634e+13 7.70912e+07 -1297.47 3.72944e+13 3.9499e+07 14214.4 GPRESSAVG: 66550 3.34269e+13 -2.73278e+08 1996.08 -4.69634e+13 7.70912e+07 -1298.39 3.72944e+13 3.9499e+07 14215.2 ENERGY: 66550 7275.4182 12975.6082 5857.1643 92.0833 -31390.1812 99999999.9999 0.0000 0.0000 8275.6076 99999999.9999 295.4786 99999999.9999 99999999.9999 299.0032 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66600 3.34269e+13 -2.73279e+08 1876.14 -4.69634e+13 7.70917e+07 -1455.15 3.72944e+13 3.94986e+07 13707.2 GPRESSURE: 66600 3.34269e+13 -2.73279e+08 1812.14 -4.69634e+13 7.70917e+07 -1501.28 3.72944e+13 3.94985e+07 13665.5 PRESSAVG: 66600 3.34269e+13 -2.73279e+08 1816.28 -4.69634e+13 7.70918e+07 -1187.08 3.72944e+13 3.94994e+07 14287.2 GPRESSAVG: 66600 3.34269e+13 -2.73279e+08 1819.09 -4.69634e+13 7.70918e+07 -1187.85 3.72944e+13 3.94994e+07 14283.1 ENERGY: 66600 7263.2146 12986.7244 5810.4127 89.5244 -31385.7102 99999999.9999 0.0000 0.0000 8464.7684 99999999.9999 302.2325 99999999.9999 99999999.9999 299.6819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66650 3.34269e+13 -2.73278e+08 1483.17 -4.69634e+13 7.70922e+07 -1104.57 3.72944e+13 3.94997e+07 13419.4 GPRESSURE: 66650 3.34269e+13 -2.73278e+08 1494.66 -4.69634e+13 7.7092e+07 -1138.45 3.72944e+13 3.94998e+07 13435.3 PRESSAVG: 66650 3.34269e+13 -2.73279e+08 1973.84 -4.69634e+13 7.70917e+07 -1251.81 3.72944e+13 3.94999e+07 14325.8 GPRESSAVG: 66650 3.34269e+13 -2.73279e+08 1969.24 -4.69634e+13 7.70917e+07 -1258.11 3.72944e+13 3.94999e+07 14317.2 ENERGY: 66650 7197.6095 12905.8295 5830.7313 86.3774 -31370.4520 99999999.9999 0.0000 0.0000 8375.0882 99999999.9999 299.0305 99999999.9999 99999999.9999 299.4049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66700 3.34269e+13 -2.7328e+08 1672.18 -4.69634e+13 7.70918e+07 -1266.24 3.72944e+13 3.94997e+07 14373.9 GPRESSURE: 66700 3.34269e+13 -2.7328e+08 1706.15 -4.69634e+13 7.70917e+07 -1253.44 3.72944e+13 3.94997e+07 14387.2 PRESSAVG: 66700 3.34269e+13 -2.73279e+08 1653.42 -4.69634e+13 7.70914e+07 -1554.69 3.72944e+13 3.94989e+07 14378.2 GPRESSAVG: 66700 3.34269e+13 -2.73279e+08 1652.82 -4.69634e+13 7.70914e+07 -1550.83 3.72944e+13 3.94989e+07 14377.7 ENERGY: 66700 7192.9806 12960.1935 5802.3649 92.5454 -31389.7363 99999999.9999 0.0000 0.0000 8317.3053 99999999.9999 296.9674 99999999.9999 99999999.9999 298.6673 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66750 3.34269e+13 -2.73279e+08 1682.84 -4.69634e+13 7.70914e+07 -1258.37 3.72944e+13 3.94989e+07 13898.9 GPRESSURE: 66750 3.34269e+13 -2.73279e+08 1697.67 -4.69634e+13 7.70914e+07 -1287.84 3.72944e+13 3.94989e+07 13939.4 PRESSAVG: 66750 3.34269e+13 -2.73279e+08 1974.42 -4.69634e+13 7.70917e+07 -1362.31 3.72944e+13 3.94993e+07 14306.9 GPRESSAVG: 66750 3.34269e+13 -2.73279e+08 1977.56 -4.69634e+13 7.70917e+07 -1364.04 3.72944e+13 3.94993e+07 14302.3 ENERGY: 66750 7188.8094 12936.6086 5806.3230 84.7043 -31404.1953 99999999.9999 0.0000 0.0000 8408.1722 99999999.9999 300.2118 99999999.9999 99999999.9999 297.1616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66800 3.34269e+13 -2.7328e+08 1987.32 -4.69634e+13 7.70915e+07 -1722.01 3.72944e+13 3.94997e+07 14327 GPRESSURE: 66800 3.34269e+13 -2.7328e+08 1926.11 -4.69634e+13 7.70915e+07 -1727.86 3.72944e+13 3.94997e+07 14300.2 PRESSAVG: 66800 3.34269e+13 -2.73279e+08 1690.51 -4.69634e+13 7.70913e+07 -1171.1 3.72944e+13 3.94992e+07 13844.8 GPRESSAVG: 66800 3.34269e+13 -2.73279e+08 1692.08 -4.69634e+13 7.70913e+07 -1170.34 3.72944e+13 3.94992e+07 13839.5 ENERGY: 66800 7215.7947 12900.5200 5837.9183 79.4640 -31427.2486 99999999.9999 0.0000 0.0000 8360.7333 99999999.9999 298.5180 99999999.9999 99999999.9999 298.4927 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66850 3.34269e+13 -2.73279e+08 1933.74 -4.69634e+13 7.70912e+07 -1446.87 3.72944e+13 3.94985e+07 13606.9 GPRESSURE: 66850 3.34269e+13 -2.73279e+08 1973.91 -4.69634e+13 7.70912e+07 -1501.48 3.72944e+13 3.94986e+07 13642.8 PRESSAVG: 66850 3.34269e+13 -2.73279e+08 2010.69 -4.69634e+13 7.70916e+07 -1032.38 3.72944e+13 3.94994e+07 14734.5 GPRESSAVG: 66850 3.34269e+13 -2.73279e+08 2007.72 -4.69634e+13 7.70916e+07 -1035.44 3.72944e+13 3.94994e+07 14732 ENERGY: 66850 7204.9319 12942.7705 5799.4581 92.3797 -31427.9562 99999999.9999 0.0000 0.0000 8359.1187 99999999.9999 298.4603 99999999.9999 99999999.9999 297.0427 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66900 3.34269e+13 -2.73279e+08 1608.31 -4.69634e+13 7.70931e+07 -1438.72 3.72944e+13 3.94982e+07 12653.1 GPRESSURE: 66900 3.34269e+13 -2.73279e+08 1497.54 -4.69634e+13 7.70931e+07 -1356.97 3.72944e+13 3.94983e+07 12741.5 PRESSAVG: 66900 3.34269e+13 -2.73279e+08 1836.02 -4.69634e+13 7.70915e+07 -1567.34 3.72944e+13 3.94995e+07 14390.4 GPRESSAVG: 66900 3.34269e+13 -2.73279e+08 1834.64 -4.69634e+13 7.70915e+07 -1567.38 3.72944e+13 3.94995e+07 14393.4 ENERGY: 66900 7217.5887 13051.7492 5851.3548 95.7310 -31431.8267 99999999.9999 0.0000 0.0000 8260.5290 99999999.9999 294.9402 99999999.9999 99999999.9999 296.7957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 66950 3.34269e+13 -2.73279e+08 2384.27 -4.69634e+13 7.70917e+07 -1281.2 3.72944e+13 3.94994e+07 14744.8 GPRESSURE: 66950 3.34269e+13 -2.73279e+08 2376.85 -4.69634e+13 7.70917e+07 -1326.88 3.72944e+13 3.94994e+07 14670.3 PRESSAVG: 66950 3.34269e+13 -2.73279e+08 1826.57 -4.69634e+13 7.70914e+07 -1143.5 3.72944e+13 3.94995e+07 13980.8 GPRESSAVG: 66950 3.34269e+13 -2.73279e+08 1821.41 -4.69634e+13 7.70914e+07 -1138.9 3.72944e+13 3.94995e+07 13973 ENERGY: 66950 7204.8842 12979.6660 5819.2205 96.4151 -31442.6838 99999999.9999 0.0000 0.0000 8258.8355 99999999.9999 294.8797 99999999.9999 99999999.9999 296.2825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67000 3.34269e+13 -2.73279e+08 1603.21 -4.69634e+13 7.70917e+07 -1091.97 3.72944e+13 3.94991e+07 14504.3 GPRESSURE: 67000 3.34269e+13 -2.73279e+08 1552.12 -4.69634e+13 7.70916e+07 -1135 3.72944e+13 3.94991e+07 14564.3 PRESSAVG: 67000 3.34269e+13 -2.73278e+08 2009.74 -4.69634e+13 7.70913e+07 -1097.93 3.72944e+13 3.94994e+07 14475.1 GPRESSAVG: 67000 3.34269e+13 -2.73278e+08 2010.75 -4.69634e+13 7.70912e+07 -1103.18 3.72944e+13 3.94994e+07 14470 TIMING: 67000 CPU: 2264.6, 0.0336406/step Wall: 2264.6, 0.0336406/step, 1.71941 hours remaining, 70341 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67000 7141.7104 13017.9949 5857.4462 83.1650 -31436.9931 99999999.9999 0.0000 0.0000 8261.0615 99999999.9999 294.9592 99999999.9999 99999999.9999 295.4882 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67050 3.34269e+13 -2.73279e+08 1358.68 -4.69634e+13 7.70906e+07 -1041.42 3.72944e+13 3.9499e+07 14536.4 GPRESSURE: 67050 3.34269e+13 -2.73279e+08 1380.33 -4.69634e+13 7.70906e+07 -934.24 3.72944e+13 3.94989e+07 14494.5 PRESSAVG: 67050 3.34269e+13 -2.73279e+08 1970.07 -4.69634e+13 7.70916e+07 -1217.43 3.72944e+13 3.94991e+07 14161 GPRESSAVG: 67050 3.34269e+13 -2.73279e+08 1972.64 -4.69634e+13 7.70916e+07 -1213.33 3.72944e+13 3.94991e+07 14158.4 ENERGY: 67050 7216.7633 12960.3334 5844.0587 101.2967 -31387.0279 99999999.9999 0.0000 0.0000 8305.9443 99999999.9999 296.5617 99999999.9999 99999999.9999 296.9229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67100 3.34269e+13 -2.73278e+08 1298.03 -4.69634e+13 7.70915e+07 -1049.51 3.72944e+13 3.94985e+07 14799.5 GPRESSURE: 67100 3.34269e+13 -2.73278e+08 1253.27 -4.69634e+13 7.70915e+07 -1032.19 3.72944e+13 3.94985e+07 14747.2 PRESSAVG: 67100 3.34269e+13 -2.73279e+08 1770.94 -4.69634e+13 7.70918e+07 -1252.6 3.72944e+13 3.94992e+07 14360.1 GPRESSAVG: 67100 3.34269e+13 -2.73279e+08 1767.66 -4.69634e+13 7.70918e+07 -1252.72 3.72944e+13 3.94993e+07 14355.6 ENERGY: 67100 7186.3773 12923.3740 5835.6523 101.5956 -31435.5009 99999999.9999 0.0000 0.0000 8399.1310 99999999.9999 299.8890 99999999.9999 99999999.9999 297.6291 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67150 3.34269e+13 -2.73279e+08 1609.75 -4.69634e+13 7.70911e+07 -495.284 3.72944e+13 3.95003e+07 15383.3 GPRESSURE: 67150 3.34269e+13 -2.73279e+08 1621.8 -4.69634e+13 7.70911e+07 -455.871 3.72944e+13 3.95002e+07 15425.3 PRESSAVG: 67150 3.34269e+13 -2.73278e+08 1746.62 -4.69634e+13 7.70914e+07 -1174.41 3.72944e+13 3.94999e+07 14319.8 GPRESSAVG: 67150 3.34269e+13 -2.73278e+08 1745.6 -4.69634e+13 7.70914e+07 -1175.59 3.72944e+13 3.94999e+07 14319.3 ENERGY: 67150 7165.4022 13087.1189 5839.2956 93.8979 -31437.9415 99999999.9999 0.0000 0.0000 8270.1174 99999999.9999 295.2826 99999999.9999 99999999.9999 297.5630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67200 3.34269e+13 -2.73278e+08 2615.62 -4.69634e+13 7.70911e+07 -1991.25 3.72944e+13 3.94983e+07 13273.3 GPRESSURE: 67200 3.34269e+13 -2.73278e+08 2644.95 -4.69634e+13 7.70911e+07 -1968.32 3.72944e+13 3.94983e+07 13260.6 PRESSAVG: 67200 3.34269e+13 -2.73279e+08 2176.63 -4.69634e+13 7.70914e+07 -1388.9 3.72944e+13 3.94988e+07 14292.3 GPRESSAVG: 67200 3.34269e+13 -2.73279e+08 2177.46 -4.69634e+13 7.70914e+07 -1387.39 3.72944e+13 3.94988e+07 14289.2 ENERGY: 67200 7154.2446 13073.0610 5847.3101 100.5215 -31418.6847 99999999.9999 0.0000 0.0000 8240.7393 99999999.9999 294.2336 99999999.9999 99999999.9999 296.4191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67250 3.34269e+13 -2.73279e+08 1690.87 -4.69634e+13 7.70917e+07 -1292.65 3.72944e+13 3.94996e+07 14054.3 GPRESSURE: 67250 3.34269e+13 -2.73279e+08 1601.1 -4.69634e+13 7.70917e+07 -1304.4 3.72944e+13 3.94996e+07 14036.2 PRESSAVG: 67250 3.34269e+13 -2.73279e+08 1825.71 -4.69634e+13 7.70912e+07 -1408.7 3.72944e+13 3.94993e+07 14441.6 GPRESSAVG: 67250 3.34269e+13 -2.73279e+08 1820.03 -4.69634e+13 7.70912e+07 -1413.48 3.72944e+13 3.94993e+07 14432.8 ENERGY: 67250 7255.7506 12919.2702 5831.8213 98.1980 -31400.9328 99999999.9999 0.0000 0.0000 8322.0192 99999999.9999 297.1357 99999999.9999 99999999.9999 297.7040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67300 3.34269e+13 -2.73279e+08 1428.7 -4.69634e+13 7.70921e+07 -1057.89 3.72944e+13 3.95005e+07 14467.8 GPRESSURE: 67300 3.34269e+13 -2.73279e+08 1455.55 -4.69634e+13 7.7092e+07 -1032.41 3.72944e+13 3.95004e+07 14497.7 PRESSAVG: 67300 3.34269e+13 -2.73278e+08 2059.15 -4.69634e+13 7.70917e+07 -1078.84 3.72944e+13 3.94993e+07 13995.7 GPRESSAVG: 67300 3.34269e+13 -2.73278e+08 2065.84 -4.69634e+13 7.70916e+07 -1072.44 3.72944e+13 3.94993e+07 13996.9 ENERGY: 67300 7171.8217 13008.3073 5809.3740 83.9087 -31422.9349 99999999.9999 0.0000 0.0000 8284.8215 99999999.9999 295.8076 99999999.9999 99999999.9999 297.3152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67350 3.34269e+13 -2.73278e+08 1946.85 -4.69634e+13 7.70916e+07 -717.664 3.72944e+13 3.94993e+07 14188.8 GPRESSURE: 67350 3.34269e+13 -2.73278e+08 1914.92 -4.69634e+13 7.70916e+07 -770.178 3.72944e+13 3.94993e+07 14175.2 PRESSAVG: 67350 3.34269e+13 -2.73279e+08 2108.86 -4.69634e+13 7.70915e+07 -1005.56 3.72944e+13 3.94991e+07 14364.6 GPRESSAVG: 67350 3.34269e+13 -2.73279e+08 2104.16 -4.69634e+13 7.70915e+07 -1006.56 3.72944e+13 3.94991e+07 14354.8 ENERGY: 67350 7195.3114 12963.4401 5829.0371 86.7683 -31383.9299 99999999.9999 0.0000 0.0000 8360.8621 99999999.9999 298.5226 99999999.9999 99999999.9999 297.2154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67400 3.34269e+13 -2.73279e+08 1901.08 -4.69634e+13 7.70922e+07 -924.751 3.72944e+13 3.94987e+07 14198.9 GPRESSURE: 67400 3.34269e+13 -2.73279e+08 1905.69 -4.69634e+13 7.70922e+07 -880.775 3.72944e+13 3.94988e+07 14228.3 PRESSAVG: 67400 3.34269e+13 -2.73279e+08 1820.5 -4.69634e+13 7.70912e+07 -1203.92 3.72944e+13 3.94996e+07 14274 GPRESSAVG: 67400 3.34269e+13 -2.73279e+08 1821.81 -4.69634e+13 7.70912e+07 -1201.43 3.72944e+13 3.94996e+07 14274.7 ENERGY: 67400 7160.6034 12899.3590 5808.3317 92.1775 -31400.1410 99999999.9999 0.0000 0.0000 8435.5162 99999999.9999 301.1881 99999999.9999 99999999.9999 298.7467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67450 3.34269e+13 -2.73278e+08 1591.17 -4.69634e+13 7.70911e+07 -715.231 3.72944e+13 3.94998e+07 15132 GPRESSURE: 67450 3.34269e+13 -2.73277e+08 1653.98 -4.69634e+13 7.70912e+07 -674.524 3.72944e+13 3.94998e+07 15068.3 PRESSAVG: 67450 3.34269e+13 -2.73278e+08 1777.3 -4.69634e+13 7.70919e+07 -1180.27 3.72944e+13 3.94997e+07 14380 GPRESSAVG: 67450 3.34269e+13 -2.73278e+08 1776.4 -4.69634e+13 7.70919e+07 -1179.04 3.72944e+13 3.94997e+07 14376.9 ENERGY: 67450 7203.3737 13040.9700 5820.7486 85.4775 -31372.1547 99999999.9999 0.0000 0.0000 8251.8969 99999999.9999 294.6320 99999999.9999 99999999.9999 298.2438 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67500 3.34269e+13 -2.73279e+08 2013.86 -4.69634e+13 7.70914e+07 -1090.53 3.72944e+13 3.94983e+07 13953.9 GPRESSURE: 67500 3.34269e+13 -2.73279e+08 2048.52 -4.69634e+13 7.70914e+07 -1059.01 3.72944e+13 3.94983e+07 13987.1 PRESSAVG: 67500 3.34269e+13 -2.73278e+08 1728.5 -4.69634e+13 7.70913e+07 -1041.85 3.72944e+13 3.94987e+07 14316.5 GPRESSAVG: 67500 3.34269e+13 -2.73278e+08 1727.6 -4.69634e+13 7.70913e+07 -1044.59 3.72944e+13 3.94987e+07 14307.5 TIMING: 67500 CPU: 2281.34, 0.0334827/step Wall: 2281.34, 0.0334827/step, 1.70669 hours remaining, 70145 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67500 7209.6684 12992.4889 5864.6163 84.2274 -31401.9567 99999999.9999 0.0000 0.0000 8382.2598 99999999.9999 299.2866 99999999.9999 99999999.9999 298.0153 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67550 3.34269e+13 -2.73279e+08 1492.74 -4.69634e+13 7.70928e+07 -1235.15 3.72944e+13 3.9498e+07 14084.5 GPRESSURE: 67550 3.34269e+13 -2.73279e+08 1549.55 -4.69634e+13 7.70928e+07 -1246.51 3.72944e+13 3.94979e+07 14123.6 PRESSAVG: 67550 3.34269e+13 -2.73279e+08 1917.14 -4.69634e+13 7.70917e+07 -1164.9 3.72944e+13 3.94993e+07 13749.7 GPRESSAVG: 67550 3.34269e+13 -2.73279e+08 1921.62 -4.69634e+13 7.70917e+07 -1166.75 3.72944e+13 3.94993e+07 13752 ENERGY: 67550 7230.6633 12966.0873 5793.4018 87.7376 -31383.0656 99999999.9999 0.0000 0.0000 8468.9325 99999999.9999 302.3812 99999999.9999 99999999.9999 298.6615 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67600 3.34269e+13 -2.73279e+08 1567 -4.69634e+13 7.70915e+07 -1924.03 3.72944e+13 3.94999e+07 14935.8 GPRESSURE: 67600 3.34269e+13 -2.73279e+08 1490.58 -4.69634e+13 7.70915e+07 -1829.47 3.72944e+13 3.94998e+07 14934.5 PRESSAVG: 67600 3.34269e+13 -2.73278e+08 1803.39 -4.69634e+13 7.70912e+07 -1586.99 3.72944e+13 3.94995e+07 14524.2 GPRESSAVG: 67600 3.34269e+13 -2.73278e+08 1798.09 -4.69634e+13 7.70912e+07 -1584.16 3.72944e+13 3.94995e+07 14521.5 ENERGY: 67600 7228.3541 13065.8644 5844.6410 93.0873 -31396.3710 99999999.9999 0.0000 0.0000 8381.6925 99999999.9999 299.2663 99999999.9999 99999999.9999 300.3828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67650 3.34269e+13 -2.73278e+08 2493.09 -4.69634e+13 7.70921e+07 -780.41 3.72944e+13 3.94991e+07 13982.1 GPRESSURE: 67650 3.34269e+13 -2.73278e+08 2592.71 -4.69634e+13 7.70921e+07 -769.72 3.72944e+13 3.94992e+07 13940.1 PRESSAVG: 67650 3.34269e+13 -2.73279e+08 2048.57 -4.69634e+13 7.70915e+07 -1423.32 3.72944e+13 3.94991e+07 14277.9 GPRESSAVG: 67650 3.34269e+13 -2.73279e+08 2048.96 -4.69634e+13 7.70915e+07 -1425.42 3.72944e+13 3.94992e+07 14273.8 ENERGY: 67650 7237.8187 13005.0473 5825.7830 86.4885 -31369.1141 99999999.9999 0.0000 0.0000 8315.6540 99999999.9999 296.9084 99999999.9999 99999999.9999 299.8180 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67700 3.34269e+13 -2.73279e+08 2110.36 -4.69634e+13 7.70923e+07 -1207.68 3.72944e+13 3.94978e+07 14437.6 GPRESSURE: 67700 3.34269e+13 -2.73279e+08 2134 -4.69634e+13 7.70922e+07 -1268.83 3.72944e+13 3.94978e+07 14487 PRESSAVG: 67700 3.34269e+13 -2.73279e+08 1907.83 -4.69634e+13 7.70915e+07 -1318.63 3.72944e+13 3.94996e+07 14382.7 GPRESSAVG: 67700 3.34269e+13 -2.73279e+08 1909.14 -4.69634e+13 7.70915e+07 -1319.38 3.72944e+13 3.94996e+07 14380.5 ENERGY: 67700 7218.2640 13020.7383 5814.0215 87.4082 -31349.8985 99999999.9999 0.0000 0.0000 8396.0900 99999999.9999 299.7804 99999999.9999 99999999.9999 300.1068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67750 3.34269e+13 -2.73278e+08 2021.89 -4.69634e+13 7.70918e+07 -1104.79 3.72944e+13 3.94998e+07 14044.6 GPRESSURE: 67750 3.34269e+13 -2.73278e+08 1990.75 -4.69634e+13 7.70918e+07 -1127.46 3.72944e+13 3.94998e+07 14032.2 PRESSAVG: 67750 3.34269e+13 -2.73278e+08 1852.14 -4.69634e+13 7.70919e+07 -1234.01 3.72944e+13 3.94992e+07 14253 GPRESSAVG: 67750 3.34269e+13 -2.73278e+08 1852.19 -4.69634e+13 7.70919e+07 -1231.64 3.72944e+13 3.94992e+07 14249.2 ENERGY: 67750 7147.1203 13152.1486 5799.2963 94.3117 -31409.7266 99999999.9999 0.0000 0.0000 8463.0237 99999999.9999 302.1702 99999999.9999 99999999.9999 300.9916 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67800 3.34269e+13 -2.73278e+08 1376.48 -4.69634e+13 7.70915e+07 -1160.11 3.72944e+13 3.94983e+07 13998.2 GPRESSURE: 67800 3.34269e+13 -2.73278e+08 1337.25 -4.69634e+13 7.70915e+07 -1253.55 3.72944e+13 3.94984e+07 13937.6 PRESSAVG: 67800 3.34269e+13 -2.73279e+08 1681.66 -4.69634e+13 7.70915e+07 -1183.21 3.72944e+13 3.94993e+07 14279.4 GPRESSAVG: 67800 3.34269e+13 -2.73279e+08 1681.43 -4.69634e+13 7.70915e+07 -1184.16 3.72944e+13 3.94993e+07 14275.1 ENERGY: 67800 7185.8339 12971.7411 5821.9310 104.7792 -31378.4814 99999999.9999 0.0000 0.0000 8537.4802 99999999.9999 304.8287 99999999.9999 99999999.9999 302.6800 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67850 3.34269e+13 -2.73278e+08 2276.81 -4.69634e+13 7.70919e+07 -1573.09 3.72944e+13 3.95004e+07 13670.5 GPRESSURE: 67850 3.34269e+13 -2.73278e+08 2264.43 -4.69634e+13 7.70919e+07 -1615.54 3.72944e+13 3.95004e+07 13644.5 PRESSAVG: 67850 3.34269e+13 -2.73279e+08 1466.85 -4.69634e+13 7.70916e+07 -1100.31 3.72944e+13 3.94991e+07 14515.8 GPRESSAVG: 67850 3.34269e+13 -2.73279e+08 1472.55 -4.69634e+13 7.70916e+07 -1100.79 3.72944e+13 3.94991e+07 14514.3 ENERGY: 67850 7203.3064 12973.8109 5850.4073 91.3072 -31382.5178 99999999.9999 0.0000 0.0000 8475.6727 99999999.9999 302.6219 99999999.9999 99999999.9999 301.0685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67900 3.34269e+13 -2.73279e+08 1973.55 -4.69634e+13 7.70922e+07 -1035.32 3.72944e+13 3.94998e+07 15651.1 GPRESSURE: 67900 3.34269e+13 -2.73279e+08 1952.64 -4.69634e+13 7.70922e+07 -1086.44 3.72944e+13 3.94997e+07 15717.7 PRESSAVG: 67900 3.34269e+13 -2.73278e+08 2053.65 -4.69634e+13 7.70915e+07 -1329.85 3.72944e+13 3.94999e+07 14497.3 GPRESSAVG: 67900 3.34269e+13 -2.73278e+08 2048.32 -4.69634e+13 7.70914e+07 -1331.18 3.72944e+13 3.94998e+07 14495.5 ENERGY: 67900 7248.5645 13031.9298 5842.7148 89.5789 -31401.3426 99999999.9999 0.0000 0.0000 8478.4782 99999999.9999 302.7220 99999999.9999 99999999.9999 302.5424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 67950 3.34269e+13 -2.73278e+08 2929.71 -4.69634e+13 7.70906e+07 -1150.2 3.72944e+13 3.95002e+07 13816.6 GPRESSURE: 67950 3.34269e+13 -2.73278e+08 2936.31 -4.69634e+13 7.70907e+07 -1197.94 3.72944e+13 3.95002e+07 13772.7 PRESSAVG: 67950 3.34269e+13 -2.73279e+08 1961.28 -4.69634e+13 7.70913e+07 -1182.78 3.72944e+13 3.94993e+07 13928.8 GPRESSAVG: 67950 3.34269e+13 -2.73279e+08 1963.69 -4.69634e+13 7.70913e+07 -1181.53 3.72944e+13 3.94993e+07 13926.4 ENERGY: 67950 7173.4293 13123.7690 5821.0695 95.8610 -31390.8162 99999999.9999 0.0000 0.0000 8551.5818 99999999.9999 305.3322 99999999.9999 99999999.9999 303.4658 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68000 3.34269e+13 -2.73279e+08 1977.54 -4.69634e+13 7.70915e+07 -1491.78 3.72944e+13 3.94988e+07 14142.1 GPRESSURE: 68000 3.34269e+13 -2.73279e+08 1910.51 -4.69634e+13 7.70915e+07 -1454.61 3.72944e+13 3.94989e+07 14091.5 PRESSAVG: 68000 3.34269e+13 -2.73278e+08 2113.6 -4.69634e+13 7.70912e+07 -1385.91 3.72944e+13 3.94994e+07 14154.1 GPRESSAVG: 68000 3.34269e+13 -2.73278e+08 2116.19 -4.69634e+13 7.70912e+07 -1384.05 3.72944e+13 3.94994e+07 14150.4 TIMING: 68000 CPU: 2298.25, 0.0338096/step Wall: 2298.25, 0.0338096/step, 1.71866 hours remaining, 70180 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 7153.3615 13024.3728 5777.0905 90.4048 -31365.8988 99999999.9999 0.0000 0.0000 8482.5135 99999999.9999 302.8661 99999999.9999 99999999.9999 302.2823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 PRESSURE: 68050 3.34269e+13 -2.73279e+08 1285.18 -4.69634e+13 7.70909e+07 -860.819 3.72944e+13 3.94993e+07 15708.4 GPRESSURE: 68050 3.34269e+13 -2.73279e+08 1228.22 -4.69634e+13 7.70909e+07 -913.119 3.72944e+13 3.94993e+07 15711.9 PRESSAVG: 68050 3.34269e+13 -2.73279e+08 1806.12 -4.69634e+13 7.70914e+07 -1073.7 3.72944e+13 3.94997e+07 14459 GPRESSAVG: 68050 3.34269e+13 -2.73279e+08 1805.16 -4.69634e+13 7.70914e+07 -1075.94 3.72944e+13 3.94997e+07 14454.9 ENERGY: 68050 7176.5766 13132.6202 5846.2667 86.4915 -31401.8051 99999999.9999 0.0000 0.0000 8392.9081 99999999.9999 299.6668 99999999.9999 99999999.9999 300.3770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68100 3.34269e+13 -2.73278e+08 2695.49 -4.69634e+13 7.70907e+07 -1673.63 3.72944e+13 3.94983e+07 14241.2 GPRESSURE: 68100 3.34269e+13 -2.73278e+08 2608.51 -4.69634e+13 7.70907e+07 -1711.42 3.72944e+13 3.94983e+07 14207.8 PRESSAVG: 68100 3.34269e+13 -2.73278e+08 1908.92 -4.69634e+13 7.70911e+07 -1168.73 3.72944e+13 3.94995e+07 14441.7 GPRESSAVG: 68100 3.34269e+13 -2.73278e+08 1905.9 -4.69634e+13 7.70911e+07 -1169.18 3.72944e+13 3.94995e+07 14439.4 ENERGY: 68100 7157.9258 13089.2444 5797.5604 85.8024 -31398.9417 99999999.9999 0.0000 0.0000 8417.2210 99999999.9999 300.5349 99999999.9999 99999999.9999 300.3295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68150 3.34269e+13 -2.73279e+08 2400.76 -4.69634e+13 7.70913e+07 -1419.72 3.72944e+13 3.94991e+07 13222.6 GPRESSURE: 68150 3.34269e+13 -2.73279e+08 2446.93 -4.69634e+13 7.70914e+07 -1393.36 3.72944e+13 3.94992e+07 13213.3 PRESSAVG: 68150 3.34269e+13 -2.73279e+08 1773.1 -4.69634e+13 7.70913e+07 -1277.43 3.72944e+13 3.94992e+07 13755.3 GPRESSAVG: 68150 3.34269e+13 -2.73279e+08 1777.86 -4.69634e+13 7.70913e+07 -1277.01 3.72944e+13 3.94992e+07 13752 ENERGY: 68150 7160.5495 12972.9722 5826.2138 95.8266 -31401.4494 99999999.9999 0.0000 0.0000 8429.5494 99999999.9999 300.9750 99999999.9999 99999999.9999 299.6917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68200 3.34269e+13 -2.73278e+08 2260.95 -4.69634e+13 7.70917e+07 -1799.71 3.72944e+13 3.95004e+07 14351.2 GPRESSURE: 68200 3.34269e+13 -2.73278e+08 2263.22 -4.69634e+13 7.70917e+07 -1848.82 3.72944e+13 3.95005e+07 14310.2 PRESSAVG: 68200 3.34269e+13 -2.73279e+08 1794.97 -4.69634e+13 7.70917e+07 -1062.62 3.72944e+13 3.94994e+07 14595 GPRESSAVG: 68200 3.34269e+13 -2.73279e+08 1790.64 -4.69634e+13 7.70917e+07 -1062 3.72944e+13 3.94994e+07 14588.8 ENERGY: 68200 7166.0180 13010.2054 5812.5822 92.1690 -31418.9922 99999999.9999 0.0000 0.0000 8450.3276 99999999.9999 301.7169 99999999.9999 99999999.9999 299.7124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68250 3.34269e+13 -2.73279e+08 2087.68 -4.69634e+13 7.7092e+07 -1524.69 3.72944e+13 3.94983e+07 14545.3 GPRESSURE: 68250 3.34269e+13 -2.73279e+08 2136.61 -4.69634e+13 7.7092e+07 -1560.3 3.72944e+13 3.94982e+07 14510.4 PRESSAVG: 68250 3.34269e+13 -2.73279e+08 1855.63 -4.69634e+13 7.70911e+07 -1551.43 3.72944e+13 3.94989e+07 14036.8 GPRESSAVG: 68250 3.34269e+13 -2.73279e+08 1857.06 -4.69634e+13 7.70911e+07 -1553.99 3.72944e+13 3.94989e+07 14034.4 ENERGY: 68250 7193.3843 12945.1734 5813.8051 81.0753 -31403.5090 99999999.9999 0.0000 0.0000 8453.7819 99999999.9999 301.8403 99999999.9999 99999999.9999 299.5141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68300 3.34269e+13 -2.73278e+08 1671.94 -4.69634e+13 7.70919e+07 -1155.7 3.72944e+13 3.95005e+07 14387.8 GPRESSURE: 68300 3.34269e+13 -2.73278e+08 1662.24 -4.69634e+13 7.7092e+07 -1200.63 3.72944e+13 3.95005e+07 14413.1 PRESSAVG: 68300 3.34269e+13 -2.73278e+08 2162.17 -4.69634e+13 7.70916e+07 -1131.48 3.72944e+13 3.94997e+07 14228.3 GPRESSAVG: 68300 3.34269e+13 -2.73278e+08 2167.26 -4.69634e+13 7.70916e+07 -1134.86 3.72944e+13 3.94997e+07 14224.3 ENERGY: 68300 7159.0347 12990.8352 5818.0952 93.8139 -31389.3137 99999999.9999 0.0000 0.0000 8336.7558 99999999.9999 297.6619 99999999.9999 99999999.9999 297.4198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68350 3.34269e+13 -2.73279e+08 2183.43 -4.69634e+13 7.70909e+07 -1466.55 3.72944e+13 3.94991e+07 14384.8 GPRESSURE: 68350 3.34269e+13 -2.73279e+08 2123.42 -4.69634e+13 7.70909e+07 -1482.56 3.72944e+13 3.94992e+07 14411 PRESSAVG: 68350 3.34269e+13 -2.73278e+08 1461.91 -4.69634e+13 7.70914e+07 -1298.41 3.72944e+13 3.94992e+07 14427 GPRESSAVG: 68350 3.34269e+13 -2.73278e+08 1459.97 -4.69634e+13 7.70914e+07 -1297.79 3.72944e+13 3.94992e+07 14423.1 ENERGY: 68350 7197.5702 13009.0926 5849.1644 90.4327 -31387.8289 99999999.9999 0.0000 0.0000 8271.2770 99999999.9999 295.3240 99999999.9999 99999999.9999 297.8873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2337.75 LOAD: AVG 3.00188 MAX 3.34967 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.9727 LDB: TIME 2337.75 LOAD: AVG 3.00188 MAX 3.0615 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.9727 PRESSURE: 68400 3.34269e+13 -2.73279e+08 2169.59 -4.69634e+13 7.70911e+07 -1109.41 3.72944e+13 3.94993e+07 13479.6 GPRESSURE: 68400 3.34269e+13 -2.73279e+08 2225.3 -4.69634e+13 7.70911e+07 -1149.18 3.72944e+13 3.94993e+07 13512.9 PRESSAVG: 68400 3.34269e+13 -2.73279e+08 2243.19 -4.69634e+13 7.70911e+07 -1633.08 3.72944e+13 3.94991e+07 14075 GPRESSAVG: 68400 3.34269e+13 -2.73279e+08 2242.52 -4.69634e+13 7.70911e+07 -1628.13 3.72944e+13 3.9499e+07 14071.2 ENERGY: 68400 7128.8189 12980.4027 5884.9731 87.9634 -31394.1381 99999999.9999 0.0000 0.0000 8354.5121 99999999.9999 298.2959 99999999.9999 99999999.9999 296.9649 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68450 3.34269e+13 -2.73278e+08 1753.81 -4.69634e+13 7.70911e+07 -1102.48 3.72944e+13 3.95e+07 14604.2 GPRESSURE: 68450 3.34269e+13 -2.73278e+08 1746.72 -4.69634e+13 7.70911e+07 -1199.27 3.72944e+13 3.95e+07 14558.3 PRESSAVG: 68450 3.34269e+13 -2.73278e+08 1832.81 -4.69634e+13 7.70913e+07 -1211.25 3.72944e+13 3.94993e+07 14137.4 GPRESSAVG: 68450 3.34269e+13 -2.73278e+08 1834.38 -4.69634e+13 7.70913e+07 -1214.6 3.72944e+13 3.94993e+07 14133.5 ENERGY: 68450 7210.1736 12977.9006 5822.9114 88.4920 -31381.2414 99999999.9999 0.0000 0.0000 8262.3928 99999999.9999 295.0068 99999999.9999 99999999.9999 297.2991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68500 3.34269e+13 -2.73279e+08 1337 -4.69634e+13 7.70915e+07 -1712.32 3.72944e+13 3.95004e+07 14174.4 GPRESSURE: 68500 3.34269e+13 -2.73279e+08 1361.46 -4.69634e+13 7.70916e+07 -1728.18 3.72944e+13 3.95004e+07 14170 PRESSAVG: 68500 3.34269e+13 -2.73279e+08 1882.38 -4.69634e+13 7.70914e+07 -1388.06 3.72944e+13 3.94995e+07 14322.9 GPRESSAVG: 68500 3.34269e+13 -2.73279e+08 1879.95 -4.69634e+13 7.70914e+07 -1390.33 3.72944e+13 3.94995e+07 14316 TIMING: 68500 CPU: 2315.12, 0.0337539/step Wall: 2315.12, 0.0337539/step, 1.71114 hours remaining, 70457 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68500 7149.9966 13006.1022 5813.0597 90.4265 -31391.1925 99999999.9999 0.0000 0.0000 8305.3812 99999999.9999 296.5416 99999999.9999 99999999.9999 296.1744 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68550 3.34269e+13 -2.73279e+08 2820.14 -4.69634e+13 7.70915e+07 -1832.63 3.72944e+13 3.95001e+07 13824.1 GPRESSURE: 68550 3.34269e+13 -2.73279e+08 2778.79 -4.69634e+13 7.70915e+07 -1810.69 3.72944e+13 3.94999e+07 13889.6 PRESSAVG: 68550 3.34269e+13 -2.73279e+08 1938.41 -4.69634e+13 7.70915e+07 -1461.92 3.72944e+13 3.94994e+07 14087.9 GPRESSAVG: 68550 3.34269e+13 -2.73279e+08 1939.5 -4.69634e+13 7.70915e+07 -1462.79 3.72944e+13 3.94994e+07 14088.6 ENERGY: 68550 7182.5008 13045.5096 5820.8899 98.7044 -31417.6962 99999999.9999 0.0000 0.0000 8246.4934 99999999.9999 294.4391 99999999.9999 99999999.9999 296.5893 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68600 3.34269e+13 -2.73278e+08 2647.88 -4.69634e+13 7.7091e+07 -478.259 3.72944e+13 3.94991e+07 13841.8 GPRESSURE: 68600 3.34269e+13 -2.73278e+08 2694.47 -4.69634e+13 7.70911e+07 -441.328 3.72944e+13 3.94992e+07 13759.3 PRESSAVG: 68600 3.34269e+13 -2.73279e+08 1806.04 -4.69634e+13 7.70915e+07 -1131.13 3.72944e+13 3.94992e+07 14425.4 GPRESSAVG: 68600 3.34269e+13 -2.73279e+08 1805.18 -4.69634e+13 7.70915e+07 -1123.81 3.72944e+13 3.94992e+07 14422.7 ENERGY: 68600 7257.1153 13055.4831 5808.8652 85.1344 -31392.9757 99999999.9999 0.0000 0.0000 8272.1886 99999999.9999 295.3565 99999999.9999 99999999.9999 297.3032 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68650 3.34269e+13 -2.73278e+08 2157.24 -4.69634e+13 7.70919e+07 -1279.16 3.72944e+13 3.94993e+07 14541.2 GPRESSURE: 68650 3.34269e+13 -2.73278e+08 2138.68 -4.69634e+13 7.70919e+07 -1334.98 3.72944e+13 3.94993e+07 14489.7 PRESSAVG: 68650 3.34269e+13 -2.73279e+08 1972.53 -4.69634e+13 7.70918e+07 -1084.72 3.72944e+13 3.94992e+07 14311.8 GPRESSAVG: 68650 3.34269e+13 -2.73279e+08 1971.38 -4.69634e+13 7.70918e+07 -1088.94 3.72944e+13 3.94992e+07 14299.3 ENERGY: 68650 7183.0448 13027.9525 5824.4432 90.5159 -31400.9135 99999999.9999 0.0000 0.0000 8252.3165 99999999.9999 294.6470 99999999.9999 99999999.9999 296.7532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68700 3.34269e+13 -2.73279e+08 2612.39 -4.69634e+13 7.70911e+07 -1695.05 3.72944e+13 3.94992e+07 14340.8 GPRESSURE: 68700 3.34269e+13 -2.73279e+08 2558.33 -4.69634e+13 7.70911e+07 -1636.39 3.72944e+13 3.94992e+07 14379.6 PRESSAVG: 68700 3.34269e+13 -2.73279e+08 2179.59 -4.69634e+13 7.70918e+07 -1062.27 3.72944e+13 3.94996e+07 14516.4 GPRESSAVG: 68700 3.34269e+13 -2.73279e+08 2179.09 -4.69634e+13 7.70918e+07 -1055.72 3.72944e+13 3.94996e+07 14520 ENERGY: 68700 7198.9110 12987.9673 5831.1288 86.3795 -31413.8623 99999999.9999 0.0000 0.0000 8292.7846 99999999.9999 296.0919 99999999.9999 99999999.9999 297.9088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68750 3.34269e+13 -2.73278e+08 1722.35 -4.69634e+13 7.70909e+07 -1653.4 3.72944e+13 3.94975e+07 13980.6 GPRESSURE: 68750 3.34269e+13 -2.73278e+08 1740.31 -4.69634e+13 7.70909e+07 -1639.3 3.72944e+13 3.94974e+07 13973.8 PRESSAVG: 68750 3.34269e+13 -2.73279e+08 2186.44 -4.69634e+13 7.70917e+07 -1570.72 3.72944e+13 3.94993e+07 13975 GPRESSAVG: 68750 3.34269e+13 -2.73279e+08 2188.07 -4.69634e+13 7.70917e+07 -1571.5 3.72944e+13 3.94993e+07 13967.2 ENERGY: 68750 7197.7016 13046.2268 5829.3170 87.1017 -31416.4094 99999999.9999 0.0000 0.0000 8284.3263 99999999.9999 295.7899 99999999.9999 99999999.9999 297.7864 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68800 3.34269e+13 -2.73279e+08 972.252 -4.69634e+13 7.70906e+07 -2130.04 3.72944e+13 3.95007e+07 13878.4 GPRESSURE: 68800 3.34269e+13 -2.73279e+08 983.89 -4.69634e+13 7.70905e+07 -2125.39 3.72944e+13 3.95007e+07 13891.7 PRESSAVG: 68800 3.34269e+13 -2.73279e+08 1581.94 -4.69634e+13 7.70915e+07 -1269.17 3.72944e+13 3.94992e+07 14226 GPRESSAVG: 68800 3.34269e+13 -2.73279e+08 1582.64 -4.69634e+13 7.70915e+07 -1272.78 3.72944e+13 3.94992e+07 14224.8 ENERGY: 68800 7221.7159 12990.4736 5827.3016 82.5222 -31363.7871 99999999.9999 0.0000 0.0000 8364.2123 99999999.9999 298.6422 99999999.9999 99999999.9999 296.7557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68850 3.34269e+13 -2.73279e+08 1798.67 -4.69634e+13 7.7091e+07 -1233.46 3.72944e+13 3.94994e+07 13692 GPRESSURE: 68850 3.34269e+13 -2.73279e+08 1793.65 -4.69634e+13 7.7091e+07 -1216.67 3.72944e+13 3.94995e+07 13760.7 PRESSAVG: 68850 3.34269e+13 -2.73278e+08 1852.51 -4.69634e+13 7.70914e+07 -1160.82 3.72944e+13 3.94996e+07 14312.9 GPRESSAVG: 68850 3.34269e+13 -2.73278e+08 1851.65 -4.69634e+13 7.70914e+07 -1160.12 3.72944e+13 3.94996e+07 14308.7 ENERGY: 68850 7178.5380 13037.3101 5821.7886 87.9730 -31387.1080 99999999.9999 0.0000 0.0000 8376.5011 99999999.9999 299.0810 99999999.9999 99999999.9999 298.9616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68900 3.34269e+13 -2.73279e+08 1828.35 -4.69634e+13 7.70905e+07 -1250.07 3.72944e+13 3.94998e+07 14678.9 GPRESSURE: 68900 3.34269e+13 -2.73279e+08 1810.87 -4.69634e+13 7.70905e+07 -1218.61 3.72944e+13 3.94997e+07 14642.1 PRESSAVG: 68900 3.34269e+13 -2.73279e+08 2150.52 -4.69634e+13 7.70912e+07 -1181.83 3.72944e+13 3.94993e+07 14581.8 GPRESSAVG: 68900 3.34269e+13 -2.73279e+08 2149.23 -4.69634e+13 7.70912e+07 -1182.55 3.72944e+13 3.94993e+07 14580.9 ENERGY: 68900 7215.1706 13029.9924 5795.5929 91.7504 -31390.8008 99999999.9999 0.0000 0.0000 8320.6139 99999999.9999 297.0855 99999999.9999 99999999.9999 298.1665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 68950 3.34269e+13 -2.73278e+08 2484.22 -4.69634e+13 7.70911e+07 -738.344 3.72944e+13 3.94999e+07 13509.7 GPRESSURE: 68950 3.34269e+13 -2.73278e+08 2506.12 -4.69634e+13 7.70912e+07 -714.096 3.72944e+13 3.94999e+07 13515.8 PRESSAVG: 68950 3.34269e+13 -2.73278e+08 1909.28 -4.69634e+13 7.70915e+07 -1137.36 3.72944e+13 3.94992e+07 14367.6 GPRESSAVG: 68950 3.34269e+13 -2.73278e+08 1909.13 -4.69634e+13 7.70915e+07 -1136.94 3.72944e+13 3.94992e+07 14361.1 ENERGY: 68950 7199.1573 12963.0070 5844.8471 97.1556 -31379.9607 99999999.9999 0.0000 0.0000 8391.6963 99999999.9999 299.6235 99999999.9999 99999999.9999 298.0810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69000 3.34269e+13 -2.73278e+08 2004.22 -4.69634e+13 7.70916e+07 -1810.87 3.72944e+13 3.94988e+07 15533 GPRESSURE: 69000 3.34269e+13 -2.73278e+08 2076.91 -4.69634e+13 7.70915e+07 -1770.73 3.72944e+13 3.94988e+07 15555.6 PRESSAVG: 69000 3.34269e+13 -2.73278e+08 2175.14 -4.69634e+13 7.70916e+07 -1243.15 3.72944e+13 3.94991e+07 14089.6 GPRESSAVG: 69000 3.34269e+13 -2.73278e+08 2177.24 -4.69634e+13 7.70916e+07 -1240.8 3.72944e+13 3.94991e+07 14085.3 TIMING: 69000 CPU: 2331.72, 0.0331976/step Wall: 2331.72, 0.0331976/step, 1.67832 hours remaining, 70219 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69000 7177.8377 13045.5120 5850.8826 84.2314 -31394.3306 99999999.9999 0.0000 0.0000 8424.1758 99999999.9999 300.7832 99999999.9999 99999999.9999 300.0288 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 PRESSURE: 69050 3.34269e+13 -2.73279e+08 1965.24 -4.69634e+13 7.70918e+07 -1599.12 3.72944e+13 3.94984e+07 13742.9 GPRESSURE: 69050 3.34269e+13 -2.73279e+08 1946.07 -4.69634e+13 7.70918e+07 -1584.26 3.72944e+13 3.94984e+07 13716.4 PRESSAVG: 69050 3.34269e+13 -2.73278e+08 1770.48 -4.69634e+13 7.70914e+07 -1630.03 3.72944e+13 3.94995e+07 14563.4 GPRESSAVG: 69050 3.34269e+13 -2.73278e+08 1765.89 -4.69634e+13 7.70914e+07 -1634.02 3.72944e+13 3.94995e+07 14562.9 ENERGY: 69050 7178.1697 12955.9651 5830.2884 100.2772 -31398.4205 99999999.9999 0.0000 0.0000 8368.4942 99999999.9999 298.7951 99999999.9999 99999999.9999 298.5923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69100 3.34269e+13 -2.73279e+08 1645.04 -4.69634e+13 7.70916e+07 -731.329 3.72944e+13 3.9498e+07 14294.9 GPRESSURE: 69100 3.34269e+13 -2.73279e+08 1705.04 -4.69634e+13 7.70916e+07 -787.226 3.72944e+13 3.9498e+07 14329 PRESSAVG: 69100 3.34269e+13 -2.73279e+08 2037.32 -4.69634e+13 7.70915e+07 -1381.98 3.72944e+13 3.94989e+07 14287.9 GPRESSAVG: 69100 3.34269e+13 -2.73279e+08 2041.46 -4.69634e+13 7.70915e+07 -1382.45 3.72944e+13 3.94989e+07 14282.6 ENERGY: 69100 7216.1048 12935.6759 5878.0726 90.6114 -31427.9563 99999999.9999 0.0000 0.0000 8329.6532 99999999.9999 297.4083 99999999.9999 99999999.9999 298.0042 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69150 3.34269e+13 -2.73279e+08 2104.17 -4.69634e+13 7.70913e+07 -1529.3 3.72944e+13 3.95009e+07 13977.3 GPRESSURE: 69150 3.34269e+13 -2.73279e+08 2077.25 -4.69634e+13 7.70913e+07 -1489.85 3.72944e+13 3.95009e+07 13992.6 PRESSAVG: 69150 3.34269e+13 -2.73279e+08 1605.24 -4.69634e+13 7.70916e+07 -1265.36 3.72944e+13 3.94989e+07 14072 GPRESSAVG: 69150 3.34269e+13 -2.73279e+08 1598.59 -4.69634e+13 7.70916e+07 -1261.12 3.72944e+13 3.94989e+07 14074.1 ENERGY: 69150 7195.7913 12974.0124 5846.8104 84.7491 -31411.2394 99999999.9999 0.0000 0.0000 8306.5826 99999999.9999 296.5845 99999999.9999 99999999.9999 297.1000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69200 3.34269e+13 -2.73279e+08 1889.24 -4.69634e+13 7.70924e+07 -1057.52 3.72944e+13 3.94989e+07 13609.5 GPRESSURE: 69200 3.34269e+13 -2.73279e+08 1923.99 -4.69634e+13 7.70925e+07 -1041.2 3.72944e+13 3.94989e+07 13564.7 PRESSAVG: 69200 3.34269e+13 -2.73279e+08 2213.88 -4.69634e+13 7.70915e+07 -925.149 3.72944e+13 3.94994e+07 14219.5 GPRESSAVG: 69200 3.34269e+13 -2.73279e+08 2215.69 -4.69634e+13 7.70915e+07 -928.462 3.72944e+13 3.94994e+07 14211.5 ENERGY: 69200 7186.8648 12936.4268 5841.6579 85.2080 -31441.5726 99999999.9999 0.0000 0.0000 8396.1113 99999999.9999 299.7811 99999999.9999 99999999.9999 297.5015 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69250 3.34269e+13 -2.73279e+08 2366.94 -4.69634e+13 7.70918e+07 -1230.03 3.72944e+13 3.94986e+07 14473.3 GPRESSURE: 69250 3.34269e+13 -2.73279e+08 2359.15 -4.69634e+13 7.70918e+07 -1168.42 3.72944e+13 3.94985e+07 14466.7 PRESSAVG: 69250 3.34269e+13 -2.73278e+08 2140.45 -4.69634e+13 7.70916e+07 -1126.29 3.72944e+13 3.94993e+07 14243 GPRESSAVG: 69250 3.34269e+13 -2.73278e+08 2140.24 -4.69634e+13 7.70916e+07 -1123.43 3.72944e+13 3.94993e+07 14241.1 ENERGY: 69250 7194.8830 12945.1037 5863.8977 82.3180 -31422.3851 99999999.9999 0.0000 0.0000 8360.6913 99999999.9999 298.5165 99999999.9999 99999999.9999 297.7360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69300 3.34269e+13 -2.73279e+08 1730.1 -4.69634e+13 7.70913e+07 -1138.72 3.72944e+13 3.94998e+07 14052.2 GPRESSURE: 69300 3.34269e+13 -2.73279e+08 1713.94 -4.69634e+13 7.70913e+07 -1127.68 3.72944e+13 3.94997e+07 14014 PRESSAVG: 69300 3.34269e+13 -2.73279e+08 1874.48 -4.69634e+13 7.70917e+07 -1606.56 3.72944e+13 3.94994e+07 14277.9 GPRESSAVG: 69300 3.34269e+13 -2.73279e+08 1873.29 -4.69634e+13 7.70917e+07 -1612.62 3.72944e+13 3.94994e+07 14273.5 ENERGY: 69300 7205.0403 13004.3814 5788.5873 86.4686 -31396.6577 99999999.9999 0.0000 0.0000 8275.1422 99999999.9999 295.4620 99999999.9999 99999999.9999 296.9305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69350 3.34269e+13 -2.73279e+08 1573.53 -4.69634e+13 7.70905e+07 -1522.14 3.72944e+13 3.94993e+07 14323.3 GPRESSURE: 69350 3.34269e+13 -2.73279e+08 1632.64 -4.69634e+13 7.70905e+07 -1469.61 3.72944e+13 3.94993e+07 14239.8 PRESSAVG: 69350 3.34269e+13 -2.73279e+08 1442.54 -4.69634e+13 7.70911e+07 -1469.78 3.72944e+13 3.94994e+07 14371.5 GPRESSAVG: 69350 3.34269e+13 -2.73279e+08 1446.19 -4.69634e+13 7.70911e+07 -1466.22 3.72944e+13 3.94994e+07 14367.1 ENERGY: 69350 7150.5499 12981.2047 5859.8969 85.7377 -31398.9977 99999999.9999 0.0000 0.0000 8363.7185 99999999.9999 298.6246 99999999.9999 99999999.9999 297.8730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69400 3.34269e+13 -2.73279e+08 1733.78 -4.69634e+13 7.70908e+07 -1138.53 3.72944e+13 3.94988e+07 14177.8 GPRESSURE: 69400 3.34269e+13 -2.73279e+08 1746.08 -4.69634e+13 7.70908e+07 -1179.04 3.72944e+13 3.94988e+07 14214 PRESSAVG: 69400 3.34269e+13 -2.73278e+08 1956.35 -4.69634e+13 7.70914e+07 -1208.41 3.72944e+13 3.94993e+07 14065.9 GPRESSAVG: 69400 3.34269e+13 -2.73278e+08 1956.67 -4.69634e+13 7.70914e+07 -1203.66 3.72944e+13 3.94993e+07 14063.4 ENERGY: 69400 7176.0134 12902.5577 5858.1863 93.9489 -31417.8597 99999999.9999 0.0000 0.0000 8421.3917 99999999.9999 300.6838 99999999.9999 99999999.9999 297.4903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69450 3.34269e+13 -2.73278e+08 1976.57 -4.69634e+13 7.7091e+07 -1175.16 3.72944e+13 3.94984e+07 14445 GPRESSURE: 69450 3.34269e+13 -2.73278e+08 1969.24 -4.69634e+13 7.7091e+07 -1225.82 3.72944e+13 3.94984e+07 14405.5 PRESSAVG: 69450 3.34269e+13 -2.73279e+08 1759.07 -4.69634e+13 7.70914e+07 -1231.61 3.72944e+13 3.94992e+07 14152 GPRESSAVG: 69450 3.34269e+13 -2.73279e+08 1757.52 -4.69634e+13 7.70914e+07 -1233.78 3.72944e+13 3.94992e+07 14149 ENERGY: 69450 7214.3775 12972.5014 5854.8575 96.9915 -31371.8298 99999999.9999 0.0000 0.0000 8274.8795 99999999.9999 295.4526 99999999.9999 99999999.9999 297.9034 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69500 3.34269e+13 -2.73279e+08 1697.71 -4.69634e+13 7.7092e+07 -1454.63 3.72944e+13 3.94999e+07 14287.1 GPRESSURE: 69500 3.34269e+13 -2.73279e+08 1729.86 -4.69634e+13 7.70919e+07 -1456.92 3.72944e+13 3.94999e+07 14331.2 PRESSAVG: 69500 3.34269e+13 -2.73279e+08 1768.81 -4.69634e+13 7.70912e+07 -1215.92 3.72944e+13 3.94994e+07 14504.4 GPRESSAVG: 69500 3.34269e+13 -2.73279e+08 1765.17 -4.69634e+13 7.70911e+07 -1217.99 3.72944e+13 3.94994e+07 14502.3 TIMING: 69500 CPU: 2348.36, 0.0332811/step Wall: 2348.36, 0.0332811/step, 1.67792 hours remaining, 70187 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69500 7223.9949 12964.8020 5847.1322 101.8342 -31405.0930 99999999.9999 0.0000 0.0000 8327.3157 99999999.9999 297.3248 99999999.9999 99999999.9999 296.7769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69550 3.34269e+13 -2.73279e+08 2574.04 -4.69634e+13 7.70928e+07 -1989.63 3.72944e+13 3.94989e+07 14692.8 GPRESSURE: 69550 3.34269e+13 -2.73279e+08 2628.48 -4.69634e+13 7.70928e+07 -2015.28 3.72944e+13 3.9499e+07 14672.9 PRESSAVG: 69550 3.34269e+13 -2.73279e+08 2083.61 -4.69634e+13 7.70917e+07 -1583.05 3.72944e+13 3.94992e+07 14262.7 GPRESSAVG: 69550 3.34269e+13 -2.73279e+08 2087.09 -4.69634e+13 7.70917e+07 -1577.38 3.72944e+13 3.94992e+07 14256.5 ENERGY: 69550 7231.3325 12876.9847 5886.4073 100.7336 -31424.6237 99999999.9999 0.0000 0.0000 8379.9085 99999999.9999 299.2026 99999999.9999 99999999.9999 297.9469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69600 3.34269e+13 -2.73279e+08 1828.11 -4.69634e+13 7.70917e+07 -657.088 3.72944e+13 3.94993e+07 13830.1 GPRESSURE: 69600 3.34269e+13 -2.73279e+08 1835.24 -4.69634e+13 7.70917e+07 -626.215 3.72944e+13 3.94992e+07 13769.8 PRESSAVG: 69600 3.34269e+13 -2.73278e+08 1977.93 -4.69634e+13 7.70913e+07 -1373.71 3.72944e+13 3.94993e+07 14253.5 GPRESSAVG: 69600 3.34269e+13 -2.73278e+08 1977.92 -4.69634e+13 7.70912e+07 -1373.58 3.72944e+13 3.94993e+07 14249.6 ENERGY: 69600 7217.7118 12949.4155 5847.8734 92.9332 -31421.7093 99999999.9999 0.0000 0.0000 8397.6844 99999999.9999 299.8373 99999999.9999 99999999.9999 298.3362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69650 3.34269e+13 -2.73279e+08 1661.99 -4.69634e+13 7.7092e+07 -1395.56 3.72944e+13 3.94984e+07 13898.2 GPRESSURE: 69650 3.34269e+13 -2.73279e+08 1764.96 -4.69634e+13 7.7092e+07 -1432.77 3.72944e+13 3.94984e+07 13927.9 PRESSAVG: 69650 3.34269e+13 -2.73279e+08 1911.3 -4.69634e+13 7.70915e+07 -1173.4 3.72944e+13 3.94994e+07 14228.8 GPRESSAVG: 69650 3.34269e+13 -2.73279e+08 1914.42 -4.69634e+13 7.70915e+07 -1175.28 3.72944e+13 3.94994e+07 14224.8 ENERGY: 69650 7164.6616 12950.4653 5842.6328 97.7992 -31426.4961 99999999.9999 0.0000 0.0000 8392.5582 99999999.9999 299.6543 99999999.9999 99999999.9999 298.8798 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69700 3.34269e+13 -2.73278e+08 2099.1 -4.69634e+13 7.70922e+07 -1226.91 3.72944e+13 3.94996e+07 15061.8 GPRESSURE: 69700 3.34269e+13 -2.73278e+08 2103.85 -4.69634e+13 7.70922e+07 -1263.54 3.72944e+13 3.94996e+07 15068 PRESSAVG: 69700 3.34269e+13 -2.73279e+08 2091.03 -4.69634e+13 7.70915e+07 -1128.33 3.72944e+13 3.94999e+07 14193.5 GPRESSAVG: 69700 3.34269e+13 -2.73279e+08 2087.5 -4.69634e+13 7.70915e+07 -1130.2 3.72944e+13 3.94999e+07 14193 ENERGY: 69700 7193.8317 12936.8612 5850.6068 95.5659 -31399.9065 99999999.9999 0.0000 0.0000 8382.4381 99999999.9999 299.2929 99999999.9999 99999999.9999 297.6757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69750 3.34269e+13 -2.73278e+08 2244.12 -4.69634e+13 7.70915e+07 -1381.69 3.72944e+13 3.94985e+07 15678.6 GPRESSURE: 69750 3.34269e+13 -2.73278e+08 2251.08 -4.69634e+13 7.70915e+07 -1362.65 3.72944e+13 3.94985e+07 15622.1 PRESSAVG: 69750 3.34269e+13 -2.73279e+08 2038.13 -4.69634e+13 7.70911e+07 -1182.83 3.72944e+13 3.94988e+07 14661.1 GPRESSAVG: 69750 3.34269e+13 -2.73279e+08 2037.74 -4.69634e+13 7.70911e+07 -1181.86 3.72944e+13 3.94988e+07 14659.1 ENERGY: 69750 7240.0709 12976.4991 5821.0830 99.9006 -31407.4820 99999999.9999 0.0000 0.0000 8376.5816 99999999.9999 299.0838 99999999.9999 99999999.9999 297.7327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69800 3.34269e+13 -2.73279e+08 1622.31 -4.69634e+13 7.70912e+07 -743.453 3.72944e+13 3.95004e+07 14793.1 GPRESSURE: 69800 3.34269e+13 -2.73279e+08 1625.33 -4.69634e+13 7.70912e+07 -743.588 3.72944e+13 3.95003e+07 14753.8 PRESSAVG: 69800 3.34269e+13 -2.73279e+08 2088.77 -4.69634e+13 7.70914e+07 -1401.07 3.72944e+13 3.94996e+07 14086 GPRESSAVG: 69800 3.34269e+13 -2.73279e+08 2090.49 -4.69634e+13 7.70914e+07 -1405.55 3.72944e+13 3.94996e+07 14076.9 ENERGY: 69800 7194.8201 12947.1308 5816.2031 88.7519 -31391.1405 99999999.9999 0.0000 0.0000 8300.1298 99999999.9999 296.3541 99999999.9999 99999999.9999 297.8522 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69850 3.34269e+13 -2.73279e+08 2192.64 -4.69634e+13 7.70915e+07 -1187.35 3.72944e+13 3.94988e+07 13528.4 GPRESSURE: 69850 3.34269e+13 -2.73279e+08 2083.89 -4.69634e+13 7.70914e+07 -1166.14 3.72944e+13 3.94989e+07 13583.7 PRESSAVG: 69850 3.34269e+13 -2.73279e+08 1935.86 -4.69634e+13 7.70917e+07 -1030.19 3.72944e+13 3.94991e+07 14273.6 GPRESSAVG: 69850 3.34269e+13 -2.73279e+08 1930.8 -4.69634e+13 7.70917e+07 -1026.55 3.72944e+13 3.94991e+07 14272.7 ENERGY: 69850 7202.2000 12956.2681 5799.6761 87.6591 -31405.6977 99999999.9999 0.0000 0.0000 8365.6372 99999999.9999 298.6931 99999999.9999 99999999.9999 297.8957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69900 3.34269e+13 -2.73278e+08 1339.2 -4.69634e+13 7.70908e+07 -1339.6 3.72944e+13 3.94987e+07 13936.9 GPRESSURE: 69900 3.34269e+13 -2.73278e+08 1362.44 -4.69634e+13 7.70909e+07 -1348.29 3.72944e+13 3.94987e+07 13889.2 PRESSAVG: 69900 3.34269e+13 -2.73278e+08 2094.79 -4.69634e+13 7.70912e+07 -1144.99 3.72944e+13 3.9499e+07 14075.7 GPRESSAVG: 69900 3.34269e+13 -2.73278e+08 2096.38 -4.69634e+13 7.70912e+07 -1143.33 3.72944e+13 3.9499e+07 14073.8 ENERGY: 69900 7197.5332 12978.7379 5807.7526 99.6902 -31412.2907 99999999.9999 0.0000 0.0000 8456.0524 99999999.9999 301.9213 99999999.9999 99999999.9999 298.9240 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 69950 3.34269e+13 -2.73278e+08 1739.64 -4.69634e+13 7.70913e+07 -1505.06 3.72944e+13 3.95001e+07 13957.9 GPRESSURE: 69950 3.34269e+13 -2.73278e+08 1710.31 -4.69634e+13 7.70913e+07 -1480.9 3.72944e+13 3.95002e+07 13997.1 PRESSAVG: 69950 3.34269e+13 -2.73279e+08 1509.8 -4.69634e+13 7.70913e+07 -1398.63 3.72944e+13 3.94991e+07 14143.8 GPRESSAVG: 69950 3.34269e+13 -2.73279e+08 1510.84 -4.69634e+13 7.70913e+07 -1401.21 3.72944e+13 3.94991e+07 14138.1 ENERGY: 69950 7240.5810 13040.3007 5822.1318 100.1376 -31419.4213 99999999.9999 0.0000 0.0000 8299.2602 99999999.9999 296.3231 99999999.9999 99999999.9999 298.9112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 3.34269e+13 -2.73279e+08 2169.09 -4.69634e+13 7.70914e+07 -577.77 3.72944e+13 3.94991e+07 13973.2 GPRESSURE: 70000 3.34269e+13 -2.73279e+08 2165.94 -4.69634e+13 7.70914e+07 -494.818 3.72944e+13 3.9499e+07 14031 PRESSAVG: 70000 3.34269e+13 -2.73278e+08 1817.18 -4.69634e+13 7.70911e+07 -1281.99 3.72944e+13 3.94996e+07 14380.1 GPRESSAVG: 70000 3.34269e+13 -2.73278e+08 1814.68 -4.69634e+13 7.70911e+07 -1273.88 3.72944e+13 3.94996e+07 14378.4 TIMING: 70000 CPU: 2365.04, 0.0333564/step Wall: 2365.04, 0.0333564/step, 1.67709 hours remaining, 70237 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 7198.2067 13129.5990 5799.0915 95.6345 -31419.5864 99999999.9999 0.0000 0.0000 8292.5214 99999999.9999 296.0825 99999999.9999 99999999.9999 299.5249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 PRESSURE: 70050 3.34269e+13 -2.73278e+08 1738.16 -4.69634e+13 7.70915e+07 -1517.67 3.72944e+13 3.94991e+07 15115.4 GPRESSURE: 70050 3.34269e+13 -2.73278e+08 1689.08 -4.69634e+13 7.70915e+07 -1540.02 3.72944e+13 3.94992e+07 15156.6 PRESSAVG: 70050 3.34269e+13 -2.73279e+08 1853.83 -4.69634e+13 7.70916e+07 -1323.26 3.72944e+13 3.94995e+07 14143.5 GPRESSAVG: 70050 3.34269e+13 -2.73279e+08 1854.33 -4.69634e+13 7.70916e+07 -1329.43 3.72944e+13 3.94995e+07 14140.7 ENERGY: 70050 7195.3258 13078.1426 5814.4456 95.5100 -31402.6386 99999999.9999 0.0000 0.0000 8277.7738 99999999.9999 295.5559 99999999.9999 99999999.9999 298.5911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70100 3.34269e+13 -2.73278e+08 1340.93 -4.69634e+13 7.70918e+07 -959.102 3.72944e+13 3.94997e+07 14643.6 GPRESSURE: 70100 3.34269e+13 -2.73278e+08 1336.67 -4.69634e+13 7.70918e+07 -949.674 3.72944e+13 3.94997e+07 14633.1 PRESSAVG: 70100 3.34269e+13 -2.73278e+08 1917.9 -4.69634e+13 7.70913e+07 -1246.58 3.72944e+13 3.94992e+07 14361.3 GPRESSAVG: 70100 3.34269e+13 -2.73278e+08 1917.41 -4.69634e+13 7.70913e+07 -1242.06 3.72944e+13 3.94992e+07 14352.8 ENERGY: 70100 7164.1037 13025.3031 5826.9831 94.0645 -31386.7107 99999999.9999 0.0000 0.0000 8396.6988 99999999.9999 299.8021 99999999.9999 99999999.9999 298.0749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70150 3.34269e+13 -2.73278e+08 2065.62 -4.69634e+13 7.70918e+07 -1321.9 3.72944e+13 3.94991e+07 14063.1 GPRESSURE: 70150 3.34269e+13 -2.73278e+08 2035.35 -4.69634e+13 7.70918e+07 -1327.64 3.72944e+13 3.94991e+07 14108.1 PRESSAVG: 70150 3.34269e+13 -2.73279e+08 1922.48 -4.69634e+13 7.70913e+07 -1208.16 3.72944e+13 3.94992e+07 14286 GPRESSAVG: 70150 3.34269e+13 -2.73279e+08 1922.91 -4.69634e+13 7.70913e+07 -1213.2 3.72944e+13 3.94992e+07 14282.6 ENERGY: 70150 7188.7397 12953.4669 5853.5199 98.6842 -31425.3569 99999999.9999 0.0000 0.0000 8413.8059 99999999.9999 300.4129 99999999.9999 99999999.9999 297.8807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70200 3.34269e+13 -2.73278e+08 1879.86 -4.69634e+13 7.70908e+07 -1563.81 3.72944e+13 3.95001e+07 14372.1 GPRESSURE: 70200 3.34269e+13 -2.73278e+08 1902.4 -4.69634e+13 7.70908e+07 -1598.83 3.72944e+13 3.95003e+07 14413.3 PRESSAVG: 70200 3.34269e+13 -2.73278e+08 1799.91 -4.69634e+13 7.70915e+07 -1428.18 3.72944e+13 3.94995e+07 14418.1 GPRESSAVG: 70200 3.34269e+13 -2.73278e+08 1803.54 -4.69634e+13 7.70915e+07 -1427.24 3.72944e+13 3.94995e+07 14417.4 ENERGY: 70200 7201.0566 12989.8825 5846.4330 106.2909 -31419.9658 99999999.9999 0.0000 0.0000 8355.3491 99999999.9999 298.3257 99999999.9999 99999999.9999 298.1036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70250 3.34269e+13 -2.73278e+08 2123.78 -4.69634e+13 7.70914e+07 -485.32 3.72944e+13 3.94987e+07 13502.2 GPRESSURE: 70250 3.34269e+13 -2.73278e+08 2101.24 -4.69634e+13 7.70915e+07 -539.484 3.72944e+13 3.94988e+07 13432 PRESSAVG: 70250 3.34269e+13 -2.73279e+08 2163.19 -4.69634e+13 7.70916e+07 -1113.8 3.72944e+13 3.94996e+07 14404.1 GPRESSAVG: 70250 3.34269e+13 -2.73279e+08 2164.19 -4.69634e+13 7.70916e+07 -1110.55 3.72944e+13 3.94996e+07 14401.3 ENERGY: 70250 7245.2923 12907.2922 5827.4063 86.7809 -31397.9137 99999999.9999 0.0000 0.0000 8475.8055 99999999.9999 302.6266 99999999.9999 99999999.9999 298.9244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70300 3.34269e+13 -2.73279e+08 1675.64 -4.69634e+13 7.7092e+07 -1470.05 3.72944e+13 3.94998e+07 14009.3 GPRESSURE: 70300 3.34269e+13 -2.73279e+08 1706.71 -4.69634e+13 7.7092e+07 -1505.86 3.72944e+13 3.94997e+07 13982.5 PRESSAVG: 70300 3.34269e+13 -2.73279e+08 2056.71 -4.69634e+13 7.70915e+07 -1352.18 3.72944e+13 3.94992e+07 14175.2 GPRESSAVG: 70300 3.34269e+13 -2.73279e+08 2058.99 -4.69634e+13 7.70915e+07 -1357.7 3.72944e+13 3.94992e+07 14168.4 ENERGY: 70300 7176.6967 13066.6613 5838.4543 88.6945 -31404.0132 99999999.9999 0.0000 0.0000 8280.5297 99999999.9999 295.6543 99999999.9999 99999999.9999 298.7397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70350 3.34269e+13 -2.73278e+08 2363.58 -4.69634e+13 7.70917e+07 -1422.69 3.72944e+13 3.94993e+07 14097.7 GPRESSURE: 70350 3.34269e+13 -2.73278e+08 2345.17 -4.69634e+13 7.70917e+07 -1332.32 3.72944e+13 3.94994e+07 14194.6 PRESSAVG: 70350 3.34269e+13 -2.73279e+08 1857.74 -4.69634e+13 7.70916e+07 -1326.27 3.72944e+13 3.94993e+07 14128.9 GPRESSAVG: 70350 3.34269e+13 -2.73279e+08 1852.83 -4.69634e+13 7.70916e+07 -1324.03 3.72944e+13 3.94992e+07 14129.8 ENERGY: 70350 7170.4769 13122.4520 5821.1559 95.7643 -31417.3862 99999999.9999 0.0000 0.0000 8341.0594 99999999.9999 297.8155 99999999.9999 99999999.9999 298.4079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70400 3.34269e+13 -2.73279e+08 1696.97 -4.69634e+13 7.70915e+07 -1609.36 3.72944e+13 3.95006e+07 14221.1 GPRESSURE: 70400 3.34269e+13 -2.73279e+08 1687.01 -4.69634e+13 7.70915e+07 -1566.5 3.72944e+13 3.95007e+07 14196.8 PRESSAVG: 70400 3.34269e+13 -2.73278e+08 1696.39 -4.69634e+13 7.70913e+07 -1182.53 3.72944e+13 3.94996e+07 14330.5 GPRESSAVG: 70400 3.34269e+13 -2.73278e+08 1697.94 -4.69634e+13 7.70913e+07 -1175.42 3.72944e+13 3.94996e+07 14326.2 ENERGY: 70400 7195.7788 13008.9054 5855.3926 88.6518 -31401.9597 99999999.9999 0.0000 0.0000 8412.2599 99999999.9999 300.3577 99999999.9999 99999999.9999 298.9873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70450 3.34269e+13 -2.73279e+08 1658.94 -4.69634e+13 7.7091e+07 -1151.51 3.72944e+13 3.94998e+07 14075.6 GPRESSURE: 70450 3.34269e+13 -2.73279e+08 1571.05 -4.69634e+13 7.70911e+07 -1149.58 3.72944e+13 3.94997e+07 14013.1 PRESSAVG: 70450 3.34269e+13 -2.73279e+08 2115.85 -4.69634e+13 7.70912e+07 -1298.42 3.72944e+13 3.94988e+07 14196 GPRESSAVG: 70450 3.34269e+13 -2.73279e+08 2114.96 -4.69634e+13 7.70912e+07 -1303.89 3.72944e+13 3.94988e+07 14187.8 ENERGY: 70450 7253.8046 13000.7610 5840.3946 96.3470 -31395.0907 99999999.9999 0.0000 0.0000 8331.8149 99999999.9999 297.4855 99999999.9999 99999999.9999 299.1908 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70500 3.34269e+13 -2.7328e+08 1891.89 -4.69634e+13 7.70907e+07 -879.36 3.72944e+13 3.94993e+07 14311.2 GPRESSURE: 70500 3.34269e+13 -2.7328e+08 1932.03 -4.69634e+13 7.70907e+07 -919.271 3.72944e+13 3.94994e+07 14399 PRESSAVG: 70500 3.34269e+13 -2.73278e+08 1978.22 -4.69634e+13 7.70913e+07 -1400.44 3.72944e+13 3.94992e+07 14225.7 GPRESSAVG: 70500 3.34269e+13 -2.73278e+08 1977.98 -4.69634e+13 7.70913e+07 -1400.8 3.72944e+13 3.94992e+07 14222.9 TIMING: 70500 CPU: 2381.64, 0.0331984/step Wall: 2381.64, 0.0331984/step, 1.66453 hours remaining, 70228 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70500 7167.4674 13121.9466 5843.9937 96.2993 -31425.6357 99999999.9999 0.0000 0.0000 8305.7152 99999999.9999 296.5536 99999999.9999 99999999.9999 299.5185 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70550 3.34269e+13 -2.73279e+08 1843.95 -4.69634e+13 7.70911e+07 -1701.38 3.72944e+13 3.94997e+07 14718.1 GPRESSURE: 70550 3.34269e+13 -2.73278e+08 1901.56 -4.69634e+13 7.70911e+07 -1675.99 3.72944e+13 3.94998e+07 14770.8 PRESSAVG: 70550 3.34269e+13 -2.73279e+08 1678.37 -4.69634e+13 7.70917e+07 -1235.44 3.72944e+13 3.95e+07 14500.7 GPRESSAVG: 70550 3.34269e+13 -2.73279e+08 1685.63 -4.69634e+13 7.70917e+07 -1234.41 3.72944e+13 3.95e+07 14499.9 ENERGY: 70550 7151.8138 13060.9431 5821.7064 100.1994 -31414.7730 99999999.9999 0.0000 0.0000 8351.6450 99999999.9999 298.1935 99999999.9999 99999999.9999 299.0389 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70600 3.34269e+13 -2.73278e+08 1826.19 -4.69634e+13 7.70917e+07 -768.184 3.72944e+13 3.94998e+07 13934.7 GPRESSURE: 70600 3.34269e+13 -2.73278e+08 1839.41 -4.69634e+13 7.70917e+07 -814.567 3.72944e+13 3.94998e+07 13867.2 PRESSAVG: 70600 3.34269e+13 -2.73279e+08 1686.61 -4.69634e+13 7.70913e+07 -994.884 3.72944e+13 3.94993e+07 14103.3 GPRESSAVG: 70600 3.34269e+13 -2.73279e+08 1680.4 -4.69634e+13 7.70913e+07 -993.958 3.72944e+13 3.94993e+07 14097.7 ENERGY: 70600 7220.4715 12954.0884 5832.4368 89.6126 -31400.0056 99999999.9999 0.0000 0.0000 8493.4172 99999999.9999 303.2554 99999999.9999 99999999.9999 300.6941 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70650 3.34269e+13 -2.73278e+08 1763.23 -4.69634e+13 7.70917e+07 -1322.17 3.72944e+13 3.94994e+07 14600.4 GPRESSURE: 70650 3.34269e+13 -2.73278e+08 1737.47 -4.69634e+13 7.70916e+07 -1317.72 3.72944e+13 3.94994e+07 14699.1 PRESSAVG: 70650 3.34269e+13 -2.73278e+08 1783.65 -4.69634e+13 7.70912e+07 -1106.32 3.72944e+13 3.94998e+07 13969.1 GPRESSAVG: 70650 3.34269e+13 -2.73278e+08 1784.49 -4.69634e+13 7.70912e+07 -1101.93 3.72944e+13 3.94998e+07 13968.3 ENERGY: 70650 7192.6659 13044.6752 5831.4673 93.7133 -31417.2584 99999999.9999 0.0000 0.0000 8422.5065 99999999.9999 300.7236 99999999.9999 99999999.9999 299.8923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70700 3.34269e+13 -2.73278e+08 2381.91 -4.69634e+13 7.70913e+07 -1135.11 3.72944e+13 3.95006e+07 14603.1 GPRESSURE: 70700 3.34269e+13 -2.73278e+08 2396.33 -4.69634e+13 7.70912e+07 -1170.78 3.72944e+13 3.95005e+07 14622.9 PRESSAVG: 70700 3.34269e+13 -2.73279e+08 2230.82 -4.69634e+13 7.70916e+07 -1402.49 3.72944e+13 3.94992e+07 14611.1 GPRESSAVG: 70700 3.34269e+13 -2.73279e+08 2234.69 -4.69634e+13 7.70916e+07 -1408.6 3.72944e+13 3.94992e+07 14612.3 ENERGY: 70700 7211.2762 13006.7418 5849.1140 85.6630 -31427.2299 99999999.9999 0.0000 0.0000 8447.8736 99999999.9999 301.6293 99999999.9999 99999999.9999 299.7292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70750 3.34269e+13 -2.73278e+08 2057.48 -4.69634e+13 7.7092e+07 -577.551 3.72944e+13 3.94986e+07 13799.3 GPRESSURE: 70750 3.34269e+13 -2.73278e+08 2059.29 -4.69634e+13 7.7092e+07 -476.98 3.72944e+13 3.94985e+07 13803.8 PRESSAVG: 70750 3.34269e+13 -2.73279e+08 2030.12 -4.69634e+13 7.70916e+07 -982.569 3.72944e+13 3.94993e+07 14260.5 GPRESSAVG: 70750 3.34269e+13 -2.73279e+08 2033.55 -4.69634e+13 7.70916e+07 -979.711 3.72944e+13 3.94993e+07 14249 ENERGY: 70750 7196.2807 13096.0909 5834.1442 91.9441 -31439.5509 99999999.9999 0.0000 0.0000 8344.6927 99999999.9999 297.9453 99999999.9999 99999999.9999 298.6340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70800 3.34269e+13 -2.73279e+08 1240.95 -4.69634e+13 7.70907e+07 -1853.82 3.72944e+13 3.94996e+07 14462.4 GPRESSURE: 70800 3.34269e+13 -2.73278e+08 1264.19 -4.69634e+13 7.70908e+07 -1821.25 3.72944e+13 3.94997e+07 14481.4 PRESSAVG: 70800 3.34269e+13 -2.73279e+08 1801.2 -4.69634e+13 7.70914e+07 -1351.08 3.72944e+13 3.94992e+07 14259.8 GPRESSAVG: 70800 3.34269e+13 -2.73279e+08 1796.51 -4.69634e+13 7.70914e+07 -1351.53 3.72944e+13 3.94992e+07 14255.6 ENERGY: 70800 7153.3186 13009.5796 5793.3533 92.1651 -31395.5995 99999999.9999 0.0000 0.0000 8384.4519 99999999.9999 299.3648 99999999.9999 99999999.9999 299.0941 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70850 3.34269e+13 -2.73278e+08 2303.64 -4.69634e+13 7.70908e+07 -1366.83 3.72944e+13 3.94993e+07 14131.5 GPRESSURE: 70850 3.34269e+13 -2.73279e+08 2295.26 -4.69634e+13 7.70908e+07 -1337.83 3.72944e+13 3.94993e+07 14124.1 PRESSAVG: 70850 3.34269e+13 -2.73278e+08 1884.74 -4.69634e+13 7.70914e+07 -1442.04 3.72944e+13 3.94997e+07 14298.2 GPRESSAVG: 70850 3.34269e+13 -2.73278e+08 1886.91 -4.69634e+13 7.70914e+07 -1438.75 3.72944e+13 3.94997e+07 14300.1 ENERGY: 70850 7204.4098 12989.7358 5811.2674 93.0044 -31416.2615 99999999.9999 0.0000 0.0000 8356.0426 99999999.9999 298.3505 99999999.9999 99999999.9999 298.2847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70900 3.34269e+13 -2.73279e+08 1698.09 -4.69634e+13 7.70915e+07 -907.317 3.72944e+13 3.94997e+07 14585.9 GPRESSURE: 70900 3.34269e+13 -2.73279e+08 1681.42 -4.69634e+13 7.70914e+07 -962.976 3.72944e+13 3.94997e+07 14564.6 PRESSAVG: 70900 3.34269e+13 -2.73278e+08 1834.69 -4.69634e+13 7.7092e+07 -1320.03 3.72944e+13 3.94992e+07 14757.6 GPRESSAVG: 70900 3.34269e+13 -2.73278e+08 1832.77 -4.69634e+13 7.7092e+07 -1322.43 3.72944e+13 3.94992e+07 14754.2 ENERGY: 70900 7184.6150 13013.0245 5808.3744 94.8694 -31406.7490 99999999.9999 0.0000 0.0000 8292.0254 99999999.9999 296.0648 99999999.9999 99999999.9999 296.9447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 70950 3.34269e+13 -2.73279e+08 1998.06 -4.69634e+13 7.70918e+07 -873.057 3.72944e+13 3.94995e+07 13605.7 GPRESSURE: 70950 3.34269e+13 -2.73279e+08 1976.13 -4.69634e+13 7.70918e+07 -914.862 3.72944e+13 3.94995e+07 13651.1 PRESSAVG: 70950 3.34269e+13 -2.73279e+08 1767.42 -4.69634e+13 7.70916e+07 -1273.4 3.72944e+13 3.94988e+07 14083.7 GPRESSAVG: 70950 3.34269e+13 -2.73279e+08 1766.59 -4.69634e+13 7.70916e+07 -1273.76 3.72944e+13 3.94988e+07 14080.4 ENERGY: 70950 7219.2913 12999.9023 5792.8903 99.5897 -31401.4511 99999999.9999 0.0000 0.0000 8313.2634 99999999.9999 296.8231 99999999.9999 99999999.9999 297.4004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71000 3.34269e+13 -2.73279e+08 1664.91 -4.69634e+13 7.70914e+07 -1877.06 3.72944e+13 3.95001e+07 14266.1 GPRESSURE: 71000 3.34269e+13 -2.73279e+08 1675.6 -4.69634e+13 7.70914e+07 -1858.34 3.72944e+13 3.95001e+07 14233.4 PRESSAVG: 71000 3.34269e+13 -2.73279e+08 1988.23 -4.69634e+13 7.70919e+07 -1171.3 3.72944e+13 3.94999e+07 14311.7 GPRESSAVG: 71000 3.34269e+13 -2.73279e+08 1990.67 -4.69634e+13 7.70919e+07 -1169.02 3.72944e+13 3.94999e+07 14309.9 TIMING: 71000 CPU: 2398.24, 0.0331916/step Wall: 2398.24, 0.0331916/step, 1.65958 hours remaining, 70353 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71000 7201.4621 12965.3899 5803.0334 89.8142 -31414.7111 99999999.9999 0.0000 0.0000 8318.5136 99999999.9999 297.0105 99999999.9999 99999999.9999 296.4818 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71050 3.34269e+13 -2.73278e+08 1514.71 -4.69634e+13 7.70913e+07 -1382.66 3.72944e+13 3.94993e+07 14696.4 GPRESSURE: 71050 3.34269e+13 -2.73278e+08 1534.25 -4.69634e+13 7.70912e+07 -1413.08 3.72944e+13 3.94992e+07 14685.7 PRESSAVG: 71050 3.34269e+13 -2.73278e+08 2043.54 -4.69634e+13 7.70912e+07 -1237.26 3.72944e+13 3.9499e+07 13933.5 GPRESSAVG: 71050 3.34269e+13 -2.73278e+08 2044.33 -4.69634e+13 7.70912e+07 -1242.92 3.72944e+13 3.9499e+07 13929.9 ENERGY: 71050 7179.7997 12977.0225 5815.2890 100.6952 -31415.3678 99999999.9999 0.0000 0.0000 8388.4013 99999999.9999 299.5059 99999999.9999 99999999.9999 298.1742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71100 3.34269e+13 -2.73278e+08 2686.41 -4.69634e+13 7.7092e+07 -1126.51 3.72944e+13 3.94986e+07 15093.7 GPRESSURE: 71100 3.34269e+13 -2.73278e+08 2759.34 -4.69634e+13 7.7092e+07 -1150.12 3.72944e+13 3.94985e+07 15097.6 PRESSAVG: 71100 3.34269e+13 -2.73278e+08 1828.67 -4.69634e+13 7.70914e+07 -1119.71 3.72944e+13 3.94989e+07 14422.8 GPRESSAVG: 71100 3.34269e+13 -2.73278e+08 1822.81 -4.69634e+13 7.70914e+07 -1115.5 3.72944e+13 3.94989e+07 14418.7 ENERGY: 71100 7248.2210 12917.3127 5828.7643 80.7306 -31407.1636 99999999.9999 0.0000 0.0000 8375.6794 99999999.9999 299.0516 99999999.9999 99999999.9999 297.3494 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71150 3.34269e+13 -2.73278e+08 2184 -4.69634e+13 7.70914e+07 -1372.35 3.72944e+13 3.94984e+07 14887.1 GPRESSURE: 71150 3.34269e+13 -2.73278e+08 2208.63 -4.69634e+13 7.70913e+07 -1420.06 3.72944e+13 3.94984e+07 14932 PRESSAVG: 71150 3.34269e+13 -2.73279e+08 2082.03 -4.69634e+13 7.70916e+07 -1231.24 3.72944e+13 3.94997e+07 14314.8 GPRESSAVG: 71150 3.34269e+13 -2.73279e+08 2085.5 -4.69634e+13 7.70916e+07 -1233.65 3.72944e+13 3.94997e+07 14315.1 ENERGY: 71150 7222.3209 12918.5285 5857.5516 92.7669 -31366.0907 99999999.9999 0.0000 0.0000 8350.7571 99999999.9999 298.1618 99999999.9999 99999999.9999 297.6007 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71200 3.34269e+13 -2.73279e+08 1309.94 -4.69634e+13 7.70909e+07 -1111.99 3.72944e+13 3.95019e+07 14860.4 GPRESSURE: 71200 3.34269e+13 -2.73279e+08 1248.78 -4.69634e+13 7.70909e+07 -1097.82 3.72944e+13 3.95019e+07 14883.6 PRESSAVG: 71200 3.34269e+13 -2.73279e+08 1729.87 -4.69634e+13 7.70917e+07 -1382.09 3.72944e+13 3.94989e+07 14389.3 GPRESSAVG: 71200 3.34269e+13 -2.73279e+08 1730.26 -4.69634e+13 7.70917e+07 -1383.42 3.72944e+13 3.94989e+07 14384.4 ENERGY: 71200 7157.6707 13056.2456 5834.0785 98.1716 -31421.5472 99999999.9999 0.0000 0.0000 8415.0432 99999999.9999 300.4571 99999999.9999 99999999.9999 297.2669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71250 3.34269e+13 -2.73279e+08 1474.14 -4.69634e+13 7.70908e+07 -1188.42 3.72944e+13 3.94998e+07 13763.6 GPRESSURE: 71250 3.34269e+13 -2.73279e+08 1483.86 -4.69634e+13 7.70908e+07 -1106.38 3.72944e+13 3.94999e+07 13820.6 PRESSAVG: 71250 3.34269e+13 -2.73278e+08 1826.69 -4.69634e+13 7.70912e+07 -1251.51 3.72944e+13 3.95e+07 14197.5 GPRESSAVG: 71250 3.34269e+13 -2.73278e+08 1828.08 -4.69634e+13 7.70912e+07 -1250.42 3.72944e+13 3.95e+07 14198.6 ENERGY: 71250 7221.1208 12903.9490 5864.0811 89.6672 -31413.2484 99999999.9999 0.0000 0.0000 8430.0267 99999999.9999 300.9921 99999999.9999 99999999.9999 300.2031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71300 3.34269e+13 -2.73279e+08 2378.72 -4.69634e+13 7.70923e+07 -1009.5 3.72944e+13 3.95008e+07 14183.7 GPRESSURE: 71300 3.34269e+13 -2.73279e+08 2396.78 -4.69634e+13 7.70922e+07 -1037.19 3.72944e+13 3.95008e+07 14178 PRESSAVG: 71300 3.34269e+13 -2.73279e+08 1875.69 -4.69634e+13 7.70912e+07 -1110.5 3.72944e+13 3.94994e+07 14186 GPRESSAVG: 71300 3.34269e+13 -2.73279e+08 1873.67 -4.69634e+13 7.70912e+07 -1106.17 3.72944e+13 3.94994e+07 14177.8 ENERGY: 71300 7215.2250 13054.5493 5799.3905 88.7101 -31391.9888 99999999.9999 0.0000 0.0000 8488.1012 99999999.9999 303.0656 99999999.9999 99999999.9999 300.0751 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71350 3.34269e+13 -2.73279e+08 2723.99 -4.69634e+13 7.70925e+07 -1638.99 3.72944e+13 3.94999e+07 14791.2 GPRESSURE: 71350 3.34269e+13 -2.73279e+08 2729.97 -4.69634e+13 7.70925e+07 -1676.51 3.72944e+13 3.95e+07 14818.3 PRESSAVG: 71350 3.34269e+13 -2.73279e+08 1728.36 -4.69634e+13 7.70916e+07 -1369.36 3.72944e+13 3.94996e+07 14316.3 GPRESSAVG: 71350 3.34269e+13 -2.73279e+08 1730.78 -4.69634e+13 7.70916e+07 -1372.45 3.72944e+13 3.94996e+07 14315.8 ENERGY: 71350 7176.0680 13007.8528 5795.2703 89.5603 -31380.7121 99999999.9999 0.0000 0.0000 8480.9621 99999999.9999 302.8107 99999999.9999 99999999.9999 301.2896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71400 3.34269e+13 -2.73279e+08 1956.57 -4.69634e+13 7.70914e+07 -2088.48 3.72944e+13 3.94979e+07 13577.1 GPRESSURE: 71400 3.34269e+13 -2.73279e+08 2016.39 -4.69634e+13 7.70913e+07 -2105.97 3.72944e+13 3.94979e+07 13657.3 PRESSAVG: 71400 3.34269e+13 -2.73279e+08 2086.41 -4.69634e+13 7.70917e+07 -1289.87 3.72944e+13 3.94991e+07 14343.8 GPRESSAVG: 71400 3.34269e+13 -2.73279e+08 2087.33 -4.69634e+13 7.70917e+07 -1288.35 3.72944e+13 3.94991e+07 14341.9 ENERGY: 71400 7253.4649 13056.3831 5804.3881 86.2964 -31396.3946 99999999.9999 0.0000 0.0000 8341.4259 99999999.9999 297.8286 99999999.9999 99999999.9999 299.3477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71450 3.34269e+13 -2.73279e+08 1979.62 -4.69634e+13 7.70907e+07 -815.667 3.72944e+13 3.94977e+07 14930 GPRESSURE: 71450 3.34269e+13 -2.73278e+08 1972.08 -4.69634e+13 7.70907e+07 -871.232 3.72944e+13 3.94977e+07 14941.9 PRESSAVG: 71450 3.34269e+13 -2.73279e+08 1909.8 -4.69634e+13 7.70914e+07 -1337.53 3.72944e+13 3.9499e+07 14245 GPRESSAVG: 71450 3.34269e+13 -2.73279e+08 1907.62 -4.69634e+13 7.70914e+07 -1340.13 3.72944e+13 3.9499e+07 14241.1 ENERGY: 71450 7263.2149 12953.4053 5785.1608 85.2530 -31398.2278 99999999.9999 0.0000 0.0000 8434.6507 99999999.9999 301.1572 99999999.9999 99999999.9999 300.1913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71500 3.34269e+13 -2.73279e+08 2228.74 -4.69634e+13 7.70904e+07 -1619.01 3.72944e+13 3.94993e+07 13733.1 GPRESSURE: 71500 3.34269e+13 -2.73279e+08 2293.74 -4.69634e+13 7.70905e+07 -1634.72 3.72944e+13 3.94994e+07 13795.9 PRESSAVG: 71500 3.34269e+13 -2.73279e+08 2236.73 -4.69634e+13 7.70914e+07 -1117.71 3.72944e+13 3.94995e+07 14604.8 GPRESSAVG: 71500 3.34269e+13 -2.73279e+08 2235.5 -4.69634e+13 7.70914e+07 -1117.3 3.72944e+13 3.94995e+07 14600.2 TIMING: 71500 CPU: 2414.96, 0.0334452/step Wall: 2414.96, 0.0334452/step, 1.66761 hours remaining, 70227 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71500 7165.6966 13148.2557 5849.0981 95.9684 -31426.8491 99999999.9999 0.0000 0.0000 8375.9464 99999999.9999 299.0612 99999999.9999 99999999.9999 300.3936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71550 3.34269e+13 -2.73279e+08 1712.51 -4.69634e+13 7.70911e+07 -661.4 3.72944e+13 3.94991e+07 14464.3 GPRESSURE: 71550 3.34269e+13 -2.73279e+08 1702.41 -4.69634e+13 7.70911e+07 -671.929 3.72944e+13 3.94992e+07 14504.8 PRESSAVG: 71550 3.34269e+13 -2.73279e+08 1905.98 -4.69634e+13 7.70916e+07 -1510.4 3.72944e+13 3.94988e+07 14004.6 GPRESSAVG: 71550 3.34269e+13 -2.73279e+08 1906.2 -4.69634e+13 7.70916e+07 -1509.13 3.72944e+13 3.94988e+07 14004.6 ENERGY: 71550 7172.0318 13127.3234 5828.6262 94.0464 -31438.8958 99999999.9999 0.0000 0.0000 8384.4636 99999999.9999 299.3653 99999999.9999 99999999.9999 300.6150 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71600 3.34269e+13 -2.73279e+08 1345.75 -4.69634e+13 7.70918e+07 -1329.98 3.72944e+13 3.94996e+07 15185.3 GPRESSURE: 71600 3.34269e+13 -2.73279e+08 1321.78 -4.69634e+13 7.70917e+07 -1322.46 3.72944e+13 3.94995e+07 15159.1 PRESSAVG: 71600 3.34269e+13 -2.73279e+08 1882.32 -4.69634e+13 7.70916e+07 -1342.47 3.72944e+13 3.94994e+07 14552.9 GPRESSAVG: 71600 3.34269e+13 -2.73279e+08 1877.69 -4.69634e+13 7.70916e+07 -1345.48 3.72944e+13 3.94994e+07 14545.1 ENERGY: 71600 7217.3271 13168.8876 5845.9038 98.6036 -31430.1739 99999999.9999 0.0000 0.0000 8449.4615 99999999.9999 301.6860 99999999.9999 99999999.9999 302.6173 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71650 3.34269e+13 -2.73279e+08 2020.72 -4.69634e+13 7.70914e+07 -1350.9 3.72944e+13 3.94999e+07 13042.7 GPRESSURE: 71650 3.34269e+13 -2.73279e+08 2073.94 -4.69634e+13 7.70914e+07 -1360.63 3.72944e+13 3.94999e+07 12998.7 PRESSAVG: 71650 3.34269e+13 -2.73279e+08 1724.42 -4.69634e+13 7.70914e+07 -1137.64 3.72944e+13 3.94996e+07 14374.7 GPRESSAVG: 71650 3.34269e+13 -2.73279e+08 1729.9 -4.69634e+13 7.70914e+07 -1138.39 3.72944e+13 3.94996e+07 14372.5 ENERGY: 71650 7263.6168 13101.7556 5814.1769 92.7467 -31434.9232 99999999.9999 0.0000 0.0000 8443.8386 99999999.9999 301.4852 99999999.9999 99999999.9999 302.6537 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71700 3.34269e+13 -2.73279e+08 1839.4 -4.69634e+13 7.7092e+07 -1657.87 3.72944e+13 3.95007e+07 13834.3 GPRESSURE: 71700 3.34269e+13 -2.73279e+08 1849.91 -4.69634e+13 7.70919e+07 -1684.8 3.72944e+13 3.95007e+07 13799.3 PRESSAVG: 71700 3.34269e+13 -2.73279e+08 2052.96 -4.69634e+13 7.70918e+07 -1551.09 3.72944e+13 3.94991e+07 14423.5 GPRESSAVG: 71700 3.34269e+13 -2.73279e+08 2048.15 -4.69634e+13 7.70918e+07 -1548.31 3.72944e+13 3.94991e+07 14416.4 ENERGY: 71700 7239.7713 13063.6318 5847.9759 94.2712 -31419.7498 99999999.9999 0.0000 0.0000 8507.0330 99999999.9999 303.7416 99999999.9999 99999999.9999 303.3605 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71750 3.34269e+13 -2.73278e+08 1500.69 -4.69634e+13 7.7091e+07 -1123.94 3.72944e+13 3.94991e+07 14981.7 GPRESSURE: 71750 3.34269e+13 -2.73278e+08 1538.08 -4.69634e+13 7.70911e+07 -1058.38 3.72944e+13 3.94992e+07 14921 PRESSAVG: 71750 3.34269e+13 -2.73278e+08 1900.11 -4.69634e+13 7.70911e+07 -1093.05 3.72944e+13 3.94994e+07 14188.9 GPRESSAVG: 71750 3.34269e+13 -2.73278e+08 1902.56 -4.69634e+13 7.70911e+07 -1088.85 3.72944e+13 3.94994e+07 14187.5 ENERGY: 71750 7228.5114 12954.7767 5879.2709 88.4097 -31413.9908 99999999.9999 0.0000 0.0000 8563.4699 99999999.9999 305.7566 99999999.9999 99999999.9999 302.0572 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71800 3.34269e+13 -2.73279e+08 2236.42 -4.69634e+13 7.70911e+07 -1534.33 3.72944e+13 3.94982e+07 16018.4 GPRESSURE: 71800 3.34269e+13 -2.73279e+08 2236.91 -4.69634e+13 7.70911e+07 -1474.35 3.72944e+13 3.94981e+07 15950.3 PRESSAVG: 71800 3.34269e+13 -2.73279e+08 1932.71 -4.69634e+13 7.70914e+07 -1299.02 3.72944e+13 3.94988e+07 14165.5 GPRESSAVG: 71800 3.34269e+13 -2.73279e+08 1931.76 -4.69634e+13 7.70914e+07 -1297.53 3.72944e+13 3.94988e+07 14158.4 ENERGY: 71800 7238.7582 13145.8520 5840.3149 89.0178 -31393.5651 99999999.9999 0.0000 0.0000 8387.8089 99999999.9999 299.4847 99999999.9999 99999999.9999 302.4088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71850 3.34269e+13 -2.73279e+08 1784.88 -4.69634e+13 7.70913e+07 -1361.13 3.72944e+13 3.94987e+07 14722.4 GPRESSURE: 71850 3.34269e+13 -2.7328e+08 1815.87 -4.69634e+13 7.70913e+07 -1330.68 3.72944e+13 3.94987e+07 14748.2 PRESSAVG: 71850 3.34269e+13 -2.73278e+08 1848.3 -4.69634e+13 7.70915e+07 -1618.71 3.72944e+13 3.94996e+07 14311.4 GPRESSAVG: 71850 3.34269e+13 -2.73278e+08 1850.71 -4.69634e+13 7.70915e+07 -1622.17 3.72944e+13 3.94996e+07 14312.3 ENERGY: 71850 7214.8076 13120.3879 5841.5387 88.4783 -31416.6654 99999999.9999 0.0000 0.0000 8428.4475 99999999.9999 300.9357 99999999.9999 99999999.9999 301.0736 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71900 3.34269e+13 -2.73279e+08 2162.33 -4.69634e+13 7.70914e+07 -556.839 3.72944e+13 3.94987e+07 13845.9 GPRESSURE: 71900 3.34269e+13 -2.73279e+08 2125.57 -4.69634e+13 7.70915e+07 -530.589 3.72944e+13 3.94987e+07 13835.7 PRESSAVG: 71900 3.34269e+13 -2.73279e+08 1959.42 -4.69634e+13 7.70915e+07 -1181.2 3.72944e+13 3.94988e+07 14375 GPRESSAVG: 71900 3.34269e+13 -2.73279e+08 1957.73 -4.69634e+13 7.70915e+07 -1182.74 3.72944e+13 3.94988e+07 14367.2 ENERGY: 71900 7196.8058 13076.1140 5823.2943 98.9481 -31432.3528 99999999.9999 0.0000 0.0000 8432.1526 99999999.9999 301.0680 99999999.9999 99999999.9999 302.5816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 71950 3.34269e+13 -2.73278e+08 2573.99 -4.69634e+13 7.7092e+07 -1121.67 3.72944e+13 3.94999e+07 14005.8 GPRESSURE: 71950 3.34269e+13 -2.73278e+08 2541.38 -4.69634e+13 7.7092e+07 -1161.76 3.72944e+13 3.95e+07 14025 PRESSAVG: 71950 3.34269e+13 -2.73279e+08 1795.73 -4.69634e+13 7.70912e+07 -1104.57 3.72944e+13 3.94999e+07 14528.9 GPRESSAVG: 71950 3.34269e+13 -2.73279e+08 1797.76 -4.69634e+13 7.70912e+07 -1100.71 3.72944e+13 3.94999e+07 14525.7 ENERGY: 71950 7198.0821 13114.9232 5814.4400 85.4838 -31398.1424 99999999.9999 0.0000 0.0000 8480.2725 99999999.9999 302.7861 99999999.9999 99999999.9999 302.9369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72000 3.34269e+13 -2.73279e+08 1604.1 -4.69634e+13 7.70909e+07 -1175.57 3.72944e+13 3.95001e+07 14571.5 GPRESSURE: 72000 3.34269e+13 -2.73279e+08 1577.99 -4.69634e+13 7.7091e+07 -1170.46 3.72944e+13 3.95001e+07 14603.4 PRESSAVG: 72000 3.34269e+13 -2.73279e+08 1985.24 -4.69634e+13 7.70915e+07 -1189.82 3.72944e+13 3.94994e+07 14344.4 GPRESSAVG: 72000 3.34269e+13 -2.73279e+08 1979.59 -4.69634e+13 7.70915e+07 -1189.4 3.72944e+13 3.94994e+07 14339.9 TIMING: 72000 CPU: 2431.64, 0.0333558/step Wall: 2431.64, 0.0333558/step, 1.65853 hours remaining, 70213 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 7249.9844 13074.3474 5845.2265 85.6531 -31420.0029 99999999.9999 0.0000 0.0000 8423.0231 99999999.9999 300.7420 99999999.9999 99999999.9999 302.2439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 PRESSURE: 72050 3.34269e+13 -2.73278e+08 2397.79 -4.69634e+13 7.70916e+07 -734.181 3.72944e+13 3.94995e+07 13833.9 GPRESSURE: 72050 3.34269e+13 -2.73278e+08 2410.12 -4.69634e+13 7.70917e+07 -659.524 3.72944e+13 3.94994e+07 13857.5 PRESSAVG: 72050 3.34269e+13 -2.73278e+08 1852.16 -4.69634e+13 7.70917e+07 -1056.71 3.72944e+13 3.94991e+07 14159.8 GPRESSAVG: 72050 3.34269e+13 -2.73278e+08 1858.59 -4.69634e+13 7.70917e+07 -1055.06 3.72944e+13 3.94991e+07 14153.2 ENERGY: 72050 7157.3047 13032.4424 5816.0400 89.4516 -31388.1619 99999999.9999 0.0000 0.0000 8379.3683 99999999.9999 299.1833 99999999.9999 99999999.9999 299.8534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72100 3.34269e+13 -2.73278e+08 2002.37 -4.69634e+13 7.7091e+07 -628.154 3.72944e+13 3.95006e+07 14893 GPRESSURE: 72100 3.34269e+13 -2.73278e+08 1936.65 -4.69634e+13 7.70909e+07 -686.809 3.72944e+13 3.95006e+07 14974.2 PRESSAVG: 72100 3.34269e+13 -2.73278e+08 1980.69 -4.69634e+13 7.70919e+07 -1392.89 3.72944e+13 3.94994e+07 14149.3 GPRESSAVG: 72100 3.34269e+13 -2.73278e+08 1977.04 -4.69634e+13 7.70919e+07 -1392.68 3.72944e+13 3.94994e+07 14148.8 ENERGY: 72100 7177.6983 13029.3722 5817.8443 96.3870 -31432.0106 99999999.9999 0.0000 0.0000 8379.6343 99999999.9999 299.1928 99999999.9999 99999999.9999 299.4115 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72150 3.34269e+13 -2.73279e+08 1992.94 -4.69634e+13 7.70919e+07 -1025.38 3.72944e+13 3.94993e+07 13464.1 GPRESSURE: 72150 3.34269e+13 -2.73279e+08 2007.33 -4.69634e+13 7.70919e+07 -951.337 3.72944e+13 3.94993e+07 13501.1 PRESSAVG: 72150 3.34269e+13 -2.73279e+08 1928.39 -4.69634e+13 7.70918e+07 -1173.8 3.72944e+13 3.94992e+07 14322.9 GPRESSAVG: 72150 3.34269e+13 -2.73279e+08 1930.53 -4.69634e+13 7.70918e+07 -1174.37 3.72944e+13 3.94992e+07 14322 ENERGY: 72150 7152.7086 13045.4004 5835.7832 88.1204 -31436.8665 99999999.9999 0.0000 0.0000 8399.7813 99999999.9999 299.9122 99999999.9999 99999999.9999 299.5251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72200 3.34269e+13 -2.73279e+08 1900.99 -4.69634e+13 7.70915e+07 -1427.88 3.72944e+13 3.94988e+07 14908.8 GPRESSURE: 72200 3.34269e+13 -2.73279e+08 1849.77 -4.69634e+13 7.70915e+07 -1406.01 3.72944e+13 3.94987e+07 14831.9 PRESSAVG: 72200 3.34269e+13 -2.73278e+08 2120.57 -4.69634e+13 7.70915e+07 -1017.69 3.72944e+13 3.94994e+07 14397 GPRESSAVG: 72200 3.34269e+13 -2.73278e+08 2121.12 -4.69634e+13 7.70915e+07 -1014.62 3.72944e+13 3.94994e+07 14391.8 ENERGY: 72200 7207.1072 13009.3727 5827.8396 105.4876 -31421.9920 99999999.9999 0.0000 0.0000 8404.5150 99999999.9999 300.0812 99999999.9999 99999999.9999 299.1446 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72250 3.34269e+13 -2.7328e+08 1637.15 -4.69634e+13 7.70919e+07 -1018.92 3.72944e+13 3.94995e+07 14464.8 GPRESSURE: 72250 3.34269e+13 -2.7328e+08 1661.8 -4.69634e+13 7.70918e+07 -1056.44 3.72944e+13 3.94994e+07 14497.6 PRESSAVG: 72250 3.34269e+13 -2.73279e+08 1853.21 -4.69634e+13 7.70914e+07 -1289.58 3.72944e+13 3.94995e+07 14118.8 GPRESSAVG: 72250 3.34269e+13 -2.73279e+08 1852.15 -4.69634e+13 7.70914e+07 -1294.34 3.72944e+13 3.94995e+07 14116.7 ENERGY: 72250 7184.3332 12991.8768 5836.0357 93.8475 -31441.2399 99999999.9999 0.0000 0.0000 8344.0469 99999999.9999 297.9222 99999999.9999 99999999.9999 299.1117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72300 3.34269e+13 -2.73279e+08 2085.81 -4.69634e+13 7.70915e+07 -1281.29 3.72944e+13 3.9499e+07 13628.9 GPRESSURE: 72300 3.34269e+13 -2.73279e+08 2080.4 -4.69634e+13 7.70915e+07 -1248.49 3.72944e+13 3.9499e+07 13611.8 PRESSAVG: 72300 3.34269e+13 -2.73279e+08 2068.89 -4.69634e+13 7.70916e+07 -1456.88 3.72944e+13 3.94992e+07 14130.1 GPRESSAVG: 72300 3.34269e+13 -2.73279e+08 2070.39 -4.69634e+13 7.70916e+07 -1455.76 3.72944e+13 3.94992e+07 14126.5 ENERGY: 72300 7185.5500 13059.7221 5841.2166 101.5180 -31418.4556 99999999.9999 0.0000 0.0000 8297.6281 99999999.9999 296.2648 99999999.9999 99999999.9999 298.0083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72350 3.34269e+13 -2.73279e+08 2033.35 -4.69634e+13 7.70906e+07 -1479.39 3.72944e+13 3.94991e+07 13569.3 GPRESSURE: 72350 3.34269e+13 -2.73279e+08 2039.12 -4.69634e+13 7.70907e+07 -1443.01 3.72944e+13 3.94991e+07 13543.5 PRESSAVG: 72350 3.34269e+13 -2.73279e+08 1757.67 -4.69634e+13 7.70912e+07 -1587.72 3.72944e+13 3.94988e+07 14458.8 GPRESSAVG: 72350 3.34269e+13 -2.73279e+08 1755.19 -4.69634e+13 7.70912e+07 -1583.56 3.72944e+13 3.94988e+07 14454.6 ENERGY: 72350 7195.0489 13022.1185 5821.6776 87.7793 -31432.7062 99999999.9999 0.0000 0.0000 8389.5627 99999999.9999 299.5473 99999999.9999 99999999.9999 299.5490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2470.92 LOAD: AVG 2.98507 MAX 3.24351 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.958584 LDB: TIME 2470.92 LOAD: AVG 2.98507 MAX 3.04026 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.958584 PRESSURE: 72400 3.34269e+13 -2.73278e+08 1596.1 -4.69634e+13 7.70909e+07 -1790.46 3.72944e+13 3.95001e+07 15378.5 GPRESSURE: 72400 3.34269e+13 -2.73278e+08 1619.71 -4.69634e+13 7.70909e+07 -1760.77 3.72944e+13 3.95001e+07 15367.6 PRESSAVG: 72400 3.34269e+13 -2.73279e+08 1863.83 -4.69634e+13 7.70915e+07 -1480.65 3.72944e+13 3.94993e+07 14147.3 GPRESSAVG: 72400 3.34269e+13 -2.73278e+08 1864.61 -4.69634e+13 7.70915e+07 -1483.1 3.72944e+13 3.94993e+07 14144.9 ENERGY: 72400 7181.9815 13108.0938 5869.5511 90.5145 -31440.7287 99999999.9999 0.0000 0.0000 8332.9798 99999999.9999 297.5270 99999999.9999 99999999.9999 299.5048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72450 3.34269e+13 -2.73279e+08 1456.88 -4.69634e+13 7.70917e+07 -861.952 3.72944e+13 3.95003e+07 13992.8 GPRESSURE: 72450 3.34269e+13 -2.73279e+08 1424.87 -4.69634e+13 7.70917e+07 -833.032 3.72944e+13 3.95002e+07 13951.2 PRESSAVG: 72450 3.34269e+13 -2.73278e+08 1867.17 -4.69634e+13 7.70915e+07 -1119.22 3.72944e+13 3.94994e+07 14014 GPRESSAVG: 72450 3.34269e+13 -2.73278e+08 1867.24 -4.69634e+13 7.70915e+07 -1119.28 3.72944e+13 3.94994e+07 14013 ENERGY: 72450 7198.3072 13062.9855 5883.7309 85.9230 -31438.4744 99999999.9999 0.0000 0.0000 8269.6168 99999999.9999 295.2647 99999999.9999 99999999.9999 299.6562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72500 3.34269e+13 -2.73278e+08 2372.26 -4.69634e+13 7.70908e+07 -1274.77 3.72944e+13 3.94994e+07 14366.4 GPRESSURE: 72500 3.34269e+13 -2.73278e+08 2371.58 -4.69634e+13 7.70908e+07 -1323.19 3.72944e+13 3.94994e+07 14293.7 PRESSAVG: 72500 3.34269e+13 -2.73278e+08 1873.99 -4.69634e+13 7.70916e+07 -1186.78 3.72944e+13 3.94998e+07 14543.9 GPRESSAVG: 72500 3.34269e+13 -2.73278e+08 1870.83 -4.69634e+13 7.70916e+07 -1184.94 3.72944e+13 3.94998e+07 14538.4 TIMING: 72500 CPU: 2448.27, 0.0332683/step Wall: 2448.27, 0.0332683/step, 1.64955 hours remaining, 70153 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72500 7181.8934 12970.8112 5854.9608 90.5122 -31393.8809 99999999.9999 0.0000 0.0000 8353.8489 99999999.9999 298.2722 99999999.9999 99999999.9999 298.0274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72550 3.34269e+13 -2.73279e+08 1197.83 -4.69634e+13 7.70919e+07 -1376.7 3.72944e+13 3.94995e+07 13710.9 GPRESSURE: 72550 3.34269e+13 -2.73279e+08 1244.55 -4.69634e+13 7.70919e+07 -1373.47 3.72944e+13 3.94994e+07 13751.6 PRESSAVG: 72550 3.34269e+13 -2.73279e+08 1840 -4.69634e+13 7.70913e+07 -1322.62 3.72944e+13 3.94993e+07 14434.9 GPRESSAVG: 72550 3.34269e+13 -2.73279e+08 1839.98 -4.69634e+13 7.70913e+07 -1322.53 3.72944e+13 3.94993e+07 14432 ENERGY: 72550 7156.8387 12953.1200 5862.1657 93.6161 -31379.3790 99999999.9999 0.0000 0.0000 8406.9955 99999999.9999 300.1698 99999999.9999 99999999.9999 298.7538 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72600 3.34269e+13 -2.73278e+08 2236.27 -4.69634e+13 7.70919e+07 -480.851 3.72944e+13 3.95011e+07 14043.2 GPRESSURE: 72600 3.34269e+13 -2.73278e+08 2246.01 -4.69634e+13 7.70919e+07 -491.017 3.72944e+13 3.95011e+07 14053.9 PRESSAVG: 72600 3.34269e+13 -2.73279e+08 1726.35 -4.69634e+13 7.70914e+07 -1078.89 3.72944e+13 3.94994e+07 14113.9 GPRESSAVG: 72600 3.34269e+13 -2.73279e+08 1726.29 -4.69634e+13 7.70914e+07 -1075.07 3.72944e+13 3.94994e+07 14115.9 ENERGY: 72600 7206.3163 12981.9526 5848.8324 90.7606 -31402.5422 99999999.9999 0.0000 0.0000 8447.8607 99999999.9999 301.6288 99999999.9999 99999999.9999 299.4647 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72650 3.34269e+13 -2.73279e+08 2226.33 -4.69634e+13 7.70913e+07 -1352.9 3.72944e+13 3.94993e+07 14101.7 GPRESSURE: 72650 3.34269e+13 -2.73279e+08 2247.3 -4.69634e+13 7.70913e+07 -1353.21 3.72944e+13 3.94994e+07 14021.4 PRESSAVG: 72650 3.34269e+13 -2.73278e+08 2151.84 -4.69634e+13 7.7091e+07 -1463.27 3.72944e+13 3.94997e+07 14296.1 GPRESSAVG: 72650 3.34269e+13 -2.73278e+08 2151.9 -4.69634e+13 7.7091e+07 -1466.18 3.72944e+13 3.94997e+07 14285.1 ENERGY: 72650 7163.3187 12967.6901 5879.9391 96.2586 -31444.0491 99999999.9999 0.0000 0.0000 8419.7287 99999999.9999 300.6244 99999999.9999 99999999.9999 300.0083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72700 3.34269e+13 -2.73279e+08 2044.27 -4.69634e+13 7.70919e+07 -1389.64 3.72944e+13 3.94988e+07 14782.3 GPRESSURE: 72700 3.34269e+13 -2.73279e+08 2036.87 -4.69634e+13 7.7092e+07 -1373.43 3.72944e+13 3.94988e+07 14738 PRESSAVG: 72700 3.34269e+13 -2.73279e+08 1995.18 -4.69634e+13 7.70917e+07 -1186.32 3.72944e+13 3.94991e+07 14362.7 GPRESSAVG: 72700 3.34269e+13 -2.73279e+08 1996.32 -4.69634e+13 7.70917e+07 -1186.53 3.72944e+13 3.94991e+07 14357.7 ENERGY: 72700 7196.3785 12966.5378 5882.9175 89.7983 -31435.4457 99999999.9999 0.0000 0.0000 8384.5198 99999999.9999 299.3673 99999999.9999 99999999.9999 298.3659 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72750 3.34269e+13 -2.73278e+08 1984.31 -4.69634e+13 7.70918e+07 -1255.31 3.72944e+13 3.94987e+07 13819.5 GPRESSURE: 72750 3.34269e+13 -2.73278e+08 1977.06 -4.69634e+13 7.70918e+07 -1211.06 3.72944e+13 3.94987e+07 13876.5 PRESSAVG: 72750 3.34269e+13 -2.73279e+08 1669.14 -4.69634e+13 7.70915e+07 -1152.44 3.72944e+13 3.94995e+07 14387.3 GPRESSAVG: 72750 3.34269e+13 -2.73279e+08 1669.11 -4.69634e+13 7.70915e+07 -1154.41 3.72944e+13 3.94995e+07 14390.8 ENERGY: 72750 7152.2586 12923.2781 5874.0130 88.5754 -31407.9529 99999999.9999 0.0000 0.0000 8346.3390 99999999.9999 298.0040 99999999.9999 99999999.9999 297.1788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72800 3.34269e+13 -2.73279e+08 1470.43 -4.69634e+13 7.70912e+07 -1586.37 3.72944e+13 3.94987e+07 14678 GPRESSURE: 72800 3.34269e+13 -2.73279e+08 1431.28 -4.69634e+13 7.70912e+07 -1554.18 3.72944e+13 3.94987e+07 14639.1 PRESSAVG: 72800 3.34269e+13 -2.73278e+08 1823.81 -4.69634e+13 7.70917e+07 -1203.9 3.72944e+13 3.94993e+07 14329 GPRESSAVG: 72800 3.34269e+13 -2.73278e+08 1820.89 -4.69634e+13 7.70917e+07 -1206.58 3.72944e+13 3.94993e+07 14324.9 ENERGY: 72800 7165.3295 13041.2157 5898.7702 94.6860 -31417.5467 99999999.9999 0.0000 0.0000 8317.5204 99999999.9999 296.9751 99999999.9999 99999999.9999 298.0606 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72850 3.34269e+13 -2.73278e+08 2009.83 -4.69634e+13 7.70912e+07 -1362.81 3.72944e+13 3.94991e+07 14929.2 GPRESSURE: 72850 3.34269e+13 -2.73278e+08 1970.8 -4.69634e+13 7.70912e+07 -1348.77 3.72944e+13 3.9499e+07 14930.7 PRESSAVG: 72850 3.34269e+13 -2.73278e+08 1680.65 -4.69634e+13 7.70915e+07 -1523.49 3.72944e+13 3.94996e+07 14493.3 GPRESSAVG: 72850 3.34269e+13 -2.73278e+08 1685.91 -4.69634e+13 7.70915e+07 -1523.35 3.72944e+13 3.94996e+07 14486.7 ENERGY: 72850 7186.5623 12973.4237 5891.5562 91.4228 -31422.0032 99999999.9999 0.0000 0.0000 8348.3609 99999999.9999 298.0762 99999999.9999 99999999.9999 297.9490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72900 3.34269e+13 -2.73278e+08 2676.57 -4.69634e+13 7.70918e+07 -1439.38 3.72944e+13 3.94996e+07 13826.7 GPRESSURE: 72900 3.34269e+13 -2.73278e+08 2666.47 -4.69634e+13 7.70918e+07 -1452.46 3.72944e+13 3.94996e+07 13885.3 PRESSAVG: 72900 3.34269e+13 -2.73279e+08 2144.3 -4.69634e+13 7.70915e+07 -1249.6 3.72944e+13 3.94987e+07 14066.4 GPRESSAVG: 72900 3.34269e+13 -2.73279e+08 2137.86 -4.69634e+13 7.70915e+07 -1249.63 3.72944e+13 3.94987e+07 14067 ENERGY: 72900 7174.3123 13095.9301 5861.8136 92.1747 -31429.1135 99999999.9999 0.0000 0.0000 8275.6803 99999999.9999 295.4812 99999999.9999 99999999.9999 298.2899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 72950 3.34269e+13 -2.73279e+08 1402.32 -4.69634e+13 7.7091e+07 -1454.17 3.72944e+13 3.94984e+07 14972.3 GPRESSURE: 72950 3.34269e+13 -2.73279e+08 1462.97 -4.69634e+13 7.7091e+07 -1486.37 3.72944e+13 3.94984e+07 14947.1 PRESSAVG: 72950 3.34269e+13 -2.73279e+08 1848.47 -4.69634e+13 7.70916e+07 -1145.92 3.72944e+13 3.94995e+07 14521.4 GPRESSAVG: 72950 3.34269e+13 -2.73279e+08 1850.34 -4.69634e+13 7.70916e+07 -1147.85 3.72944e+13 3.94995e+07 14517.3 ENERGY: 72950 7149.9871 12992.5618 5886.7879 80.7171 -31428.5219 99999999.9999 0.0000 0.0000 8359.4996 99999999.9999 298.4739 99999999.9999 99999999.9999 298.6923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73000 3.34269e+13 -2.73278e+08 2598.12 -4.69634e+13 7.70911e+07 -1183.8 3.72944e+13 3.94996e+07 13061.1 GPRESSURE: 73000 3.34269e+13 -2.73278e+08 2522.78 -4.69634e+13 7.70911e+07 -1192.07 3.72944e+13 3.94995e+07 13024.8 PRESSAVG: 73000 3.34269e+13 -2.73279e+08 1932.21 -4.69634e+13 7.7091e+07 -1226.88 3.72944e+13 3.94988e+07 14188.6 GPRESSAVG: 73000 3.34269e+13 -2.73279e+08 1928.31 -4.69634e+13 7.7091e+07 -1219.86 3.72944e+13 3.94988e+07 14182.7 TIMING: 73000 CPU: 2464.87, 0.0332002/step Wall: 2464.87, 0.0332002/step, 1.64157 hours remaining, 70280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73000 7185.3712 12939.3765 5868.1994 94.9276 -31407.6553 99999999.9999 0.0000 0.0000 8391.4862 99999999.9999 299.6160 99999999.9999 99999999.9999 299.0311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73050 3.34269e+13 -2.73278e+08 1439.53 -4.69634e+13 7.70917e+07 -1134.57 3.72944e+13 3.94996e+07 14144.9 GPRESSURE: 73050 3.34269e+13 -2.73278e+08 1523.19 -4.69634e+13 7.70917e+07 -1170.32 3.72944e+13 3.94995e+07 14193 PRESSAVG: 73050 3.34269e+13 -2.73279e+08 2097.6 -4.69634e+13 7.70918e+07 -1232.88 3.72944e+13 3.94996e+07 14407.4 GPRESSAVG: 73050 3.34269e+13 -2.73279e+08 2101.78 -4.69634e+13 7.70918e+07 -1235.72 3.72944e+13 3.94996e+07 14408.2 ENERGY: 73050 7151.3917 13017.5959 5909.0976 89.8638 -31422.5910 99999999.9999 0.0000 0.0000 8245.4069 99999999.9999 294.4003 99999999.9999 99999999.9999 297.3837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73100 3.34269e+13 -2.73279e+08 1859.74 -4.69634e+13 7.70908e+07 -1415.11 3.72944e+13 3.94998e+07 14125.7 GPRESSURE: 73100 3.34269e+13 -2.73279e+08 1776.06 -4.69634e+13 7.70909e+07 -1435.21 3.72944e+13 3.94999e+07 14083.8 PRESSAVG: 73100 3.34269e+13 -2.73279e+08 1775.83 -4.69634e+13 7.70914e+07 -1295.13 3.72944e+13 3.94993e+07 14056.7 GPRESSAVG: 73100 3.34269e+13 -2.73279e+08 1775.01 -4.69634e+13 7.70914e+07 -1298.62 3.72944e+13 3.94993e+07 14047 ENERGY: 73100 7161.4534 12975.3006 5867.2325 89.5999 -31427.9785 99999999.9999 0.0000 0.0000 8344.9835 99999999.9999 297.9556 99999999.9999 99999999.9999 296.9535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73150 3.34269e+13 -2.73279e+08 1961.72 -4.69634e+13 7.70918e+07 -1507.33 3.72944e+13 3.95004e+07 13861.8 GPRESSURE: 73150 3.34269e+13 -2.73278e+08 1947.65 -4.69634e+13 7.70918e+07 -1415.85 3.72944e+13 3.95004e+07 13843.6 PRESSAVG: 73150 3.34269e+13 -2.73279e+08 1900.88 -4.69634e+13 7.70914e+07 -1197.37 3.72944e+13 3.94989e+07 14314.5 GPRESSAVG: 73150 3.34269e+13 -2.73279e+08 1902.33 -4.69634e+13 7.70914e+07 -1193.27 3.72944e+13 3.94989e+07 14315.1 ENERGY: 73150 7191.9511 12969.0255 5857.0099 91.3944 -31449.8483 99999999.9999 0.0000 0.0000 8314.8342 99999999.9999 296.8792 99999999.9999 99999999.9999 298.0693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73200 3.34269e+13 -2.73278e+08 2017.25 -4.69634e+13 7.70911e+07 -1283.95 3.72944e+13 3.9497e+07 14151.6 GPRESSURE: 73200 3.34269e+13 -2.73278e+08 2097.35 -4.69634e+13 7.70911e+07 -1323.45 3.72944e+13 3.9497e+07 14152.5 PRESSAVG: 73200 3.34269e+13 -2.73279e+08 1753.05 -4.69634e+13 7.70914e+07 -1092.37 3.72944e+13 3.94997e+07 13990.7 GPRESSAVG: 73200 3.34269e+13 -2.73279e+08 1754.48 -4.69634e+13 7.70914e+07 -1091.6 3.72944e+13 3.94997e+07 13984.5 ENERGY: 73200 7190.7309 12957.9407 5857.4356 91.3247 -31413.5132 99999999.9999 0.0000 0.0000 8349.5618 99999999.9999 298.1191 99999999.9999 99999999.9999 297.1672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73250 3.34269e+13 -2.73279e+08 2239.6 -4.69634e+13 7.70919e+07 -953.234 3.72944e+13 3.95006e+07 13670.7 GPRESSURE: 73250 3.34269e+13 -2.73279e+08 2185.27 -4.69634e+13 7.70918e+07 -957.971 3.72944e+13 3.95005e+07 13682.4 PRESSAVG: 73250 3.34269e+13 -2.73278e+08 1936.62 -4.69634e+13 7.70914e+07 -1448.6 3.72944e+13 3.94991e+07 14452.6 GPRESSAVG: 73250 3.34269e+13 -2.73278e+08 1934.96 -4.69634e+13 7.70914e+07 -1448.83 3.72944e+13 3.94991e+07 14448.9 ENERGY: 73250 7193.8957 12873.8300 5875.2413 97.8577 -31419.0353 99999999.9999 0.0000 0.0000 8359.9381 99999999.9999 298.4896 99999999.9999 99999999.9999 297.8599 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73300 3.34269e+13 -2.73278e+08 1790.43 -4.69634e+13 7.70912e+07 -858.47 3.72944e+13 3.94989e+07 14979 GPRESSURE: 73300 3.34269e+13 -2.73278e+08 1763.88 -4.69634e+13 7.70911e+07 -872.85 3.72944e+13 3.94989e+07 15054 PRESSAVG: 73300 3.34269e+13 -2.73279e+08 1794.49 -4.69634e+13 7.70918e+07 -1224.17 3.72944e+13 3.94993e+07 13761.9 GPRESSAVG: 73300 3.34269e+13 -2.73279e+08 1792.26 -4.69634e+13 7.70918e+07 -1225.03 3.72944e+13 3.94993e+07 13758.4 ENERGY: 73300 7164.9805 13021.9955 5865.0122 105.9634 -31439.8966 99999999.9999 0.0000 0.0000 8314.0138 99999999.9999 296.8499 99999999.9999 99999999.9999 297.2946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73350 3.34269e+13 -2.73278e+08 2091.18 -4.69634e+13 7.70914e+07 -946.759 3.72944e+13 3.95004e+07 15351.4 GPRESSURE: 73350 3.34269e+13 -2.73278e+08 2131.06 -4.69634e+13 7.70914e+07 -943.232 3.72944e+13 3.95004e+07 15393.5 PRESSAVG: 73350 3.34269e+13 -2.73278e+08 1913.26 -4.69634e+13 7.70915e+07 -1198.34 3.72944e+13 3.94991e+07 14335.9 GPRESSAVG: 73350 3.34269e+13 -2.73278e+08 1911.33 -4.69634e+13 7.70915e+07 -1203.23 3.72944e+13 3.94991e+07 14336.3 ENERGY: 73350 7213.3550 12971.7651 5840.3865 87.6435 -31425.0905 99999999.9999 0.0000 0.0000 8318.6138 99999999.9999 297.0141 99999999.9999 99999999.9999 297.9004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73400 3.34269e+13 -2.73279e+08 1870.15 -4.69634e+13 7.70913e+07 -2497.74 3.72944e+13 3.95008e+07 13620.5 GPRESSURE: 73400 3.34269e+13 -2.73279e+08 1891.5 -4.69634e+13 7.70913e+07 -2561.24 3.72944e+13 3.95008e+07 13626.6 PRESSAVG: 73400 3.34269e+13 -2.73278e+08 1843.74 -4.69634e+13 7.70913e+07 -1455 3.72944e+13 3.94993e+07 14404.1 GPRESSAVG: 73400 3.34269e+13 -2.73278e+08 1845.07 -4.69634e+13 7.70913e+07 -1452.78 3.72944e+13 3.94994e+07 14399.9 ENERGY: 73400 7174.1980 12936.9873 5836.7750 95.0215 -31426.6733 99999999.9999 0.0000 0.0000 8301.5400 99999999.9999 296.4045 99999999.9999 99999999.9999 297.3723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73450 3.34269e+13 -2.73279e+08 2112.93 -4.69634e+13 7.70916e+07 -1234.28 3.72944e+13 3.94982e+07 14288.9 GPRESSURE: 73450 3.34269e+13 -2.73279e+08 2059.31 -4.69634e+13 7.70917e+07 -1167.46 3.72944e+13 3.94982e+07 14267.7 PRESSAVG: 73450 3.34269e+13 -2.73279e+08 1962.17 -4.69634e+13 7.70916e+07 -1486.46 3.72944e+13 3.94995e+07 14186 GPRESSAVG: 73450 3.34269e+13 -2.73279e+08 1961.32 -4.69634e+13 7.70916e+07 -1489.09 3.72944e+13 3.94995e+07 14178.9 ENERGY: 73450 7233.6821 12927.0121 5849.1233 88.2461 -31386.9905 99999999.9999 0.0000 0.0000 8252.6461 99999999.9999 294.6588 99999999.9999 99999999.9999 296.9224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73500 3.34269e+13 -2.73279e+08 3126.92 -4.69634e+13 7.70922e+07 -1292.66 3.72944e+13 3.95003e+07 14678 GPRESSURE: 73500 3.34269e+13 -2.73279e+08 3074.92 -4.69634e+13 7.70922e+07 -1228.57 3.72944e+13 3.95005e+07 14690.8 PRESSAVG: 73500 3.34269e+13 -2.73278e+08 1687.83 -4.69634e+13 7.70915e+07 -1218.14 3.72944e+13 3.94997e+07 14180.2 GPRESSAVG: 73500 3.34269e+13 -2.73278e+08 1689.09 -4.69634e+13 7.70915e+07 -1214.6 3.72944e+13 3.94997e+07 14176.9 TIMING: 73500 CPU: 2481.49, 0.0332437/step Wall: 2481.49, 0.0332437/step, 1.6391 hours remaining, 70193 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73500 7189.9007 12960.7310 5837.1879 84.6275 -31424.2496 99999999.9999 0.0000 0.0000 8350.8702 99999999.9999 298.1658 99999999.9999 99999999.9999 297.1925 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73550 3.34269e+13 -2.73279e+08 1954.91 -4.69634e+13 7.70912e+07 -604.061 3.72944e+13 3.94995e+07 14634.5 GPRESSURE: 73550 3.34269e+13 -2.73279e+08 1983.51 -4.69634e+13 7.70912e+07 -705.87 3.72944e+13 3.94996e+07 14680.8 PRESSAVG: 73550 3.34269e+13 -2.73279e+08 2193.25 -4.69634e+13 7.70916e+07 -1088.38 3.72944e+13 3.9499e+07 14659.3 GPRESSAVG: 73550 3.34269e+13 -2.73279e+08 2194.59 -4.69634e+13 7.70916e+07 -1088.95 3.72944e+13 3.9499e+07 14656.9 ENERGY: 73550 7214.6676 13009.1517 5842.9981 99.7185 -31440.6431 99999999.9999 0.0000 0.0000 8191.0071 99999999.9999 292.4579 99999999.9999 99999999.9999 295.6063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73600 3.34269e+13 -2.73279e+08 1969.66 -4.69634e+13 7.70918e+07 -1420.07 3.72944e+13 3.94991e+07 13347.6 GPRESSURE: 73600 3.34269e+13 -2.73279e+08 1987.47 -4.69634e+13 7.70918e+07 -1422.24 3.72944e+13 3.94992e+07 13304.5 PRESSAVG: 73600 3.34269e+13 -2.73279e+08 1969.91 -4.69634e+13 7.70914e+07 -1286.22 3.72944e+13 3.94995e+07 13981.2 GPRESSAVG: 73600 3.34269e+13 -2.73279e+08 1964.61 -4.69634e+13 7.70914e+07 -1289.44 3.72944e+13 3.94995e+07 13979 ENERGY: 73600 7192.1147 13005.1787 5849.7608 100.3770 -31431.2721 99999999.9999 0.0000 0.0000 8274.1669 99999999.9999 295.4271 99999999.9999 99999999.9999 295.3114 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73650 3.34269e+13 -2.73278e+08 2565.22 -4.69634e+13 7.70906e+07 -796.647 3.72944e+13 3.94984e+07 15008.2 GPRESSURE: 73650 3.34269e+13 -2.73278e+08 2573.6 -4.69634e+13 7.70906e+07 -845.029 3.72944e+13 3.94984e+07 14982.8 PRESSAVG: 73650 3.34269e+13 -2.73279e+08 2062.7 -4.69634e+13 7.70919e+07 -1244.37 3.72944e+13 3.94994e+07 14382.5 GPRESSAVG: 73650 3.34269e+13 -2.73279e+08 2063.31 -4.69634e+13 7.70919e+07 -1244.05 3.72944e+13 3.94994e+07 14377.3 ENERGY: 73650 7200.0412 12991.2495 5839.9226 85.5325 -31420.4216 99999999.9999 0.0000 0.0000 8294.3927 99999999.9999 296.1493 99999999.9999 99999999.9999 296.0942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73700 3.34269e+13 -2.73279e+08 2089.17 -4.69634e+13 7.7091e+07 -940.951 3.72944e+13 3.94992e+07 13024.2 GPRESSURE: 73700 3.34269e+13 -2.73279e+08 2049.88 -4.69634e+13 7.70909e+07 -855.613 3.72944e+13 3.94993e+07 13022.3 PRESSAVG: 73700 3.34269e+13 -2.73278e+08 1850.64 -4.69634e+13 7.70911e+07 -1036.04 3.72944e+13 3.9499e+07 14143.7 GPRESSAVG: 73700 3.34269e+13 -2.73278e+08 1848.81 -4.69634e+13 7.70911e+07 -1036.52 3.72944e+13 3.9499e+07 14137.7 ENERGY: 73700 7160.6686 12973.5091 5838.0408 92.2199 -31442.9392 99999999.9999 0.0000 0.0000 8325.8327 99999999.9999 297.2719 99999999.9999 99999999.9999 297.1948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73750 3.34269e+13 -2.73279e+08 1397.07 -4.69634e+13 7.70909e+07 -1624.39 3.72944e+13 3.94983e+07 15171.9 GPRESSURE: 73750 3.34269e+13 -2.73279e+08 1387.31 -4.69634e+13 7.70909e+07 -1648.33 3.72944e+13 3.94984e+07 15181.6 PRESSAVG: 73750 3.34269e+13 -2.73279e+08 1567.77 -4.69634e+13 7.70915e+07 -1146.72 3.72944e+13 3.94993e+07 14175.6 GPRESSAVG: 73750 3.34269e+13 -2.73279e+08 1570.12 -4.69634e+13 7.70915e+07 -1145.52 3.72944e+13 3.94993e+07 14172.4 ENERGY: 73750 7173.9711 13078.0795 5817.3125 88.6404 -31425.9102 99999999.9999 0.0000 0.0000 8356.9843 99999999.9999 298.3841 99999999.9999 99999999.9999 298.4517 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73800 3.34269e+13 -2.73279e+08 1926.73 -4.69634e+13 7.70922e+07 -1715.59 3.72944e+13 3.95001e+07 13916.7 GPRESSURE: 73800 3.34269e+13 -2.73279e+08 1912.47 -4.69634e+13 7.70921e+07 -1660.67 3.72944e+13 3.95002e+07 13988.9 PRESSAVG: 73800 3.34269e+13 -2.73279e+08 2234.9 -4.69634e+13 7.70914e+07 -1331.52 3.72944e+13 3.94992e+07 14676.7 GPRESSAVG: 73800 3.34269e+13 -2.73279e+08 2235.69 -4.69634e+13 7.70913e+07 -1331.07 3.72944e+13 3.94992e+07 14676.3 ENERGY: 73800 7196.2691 13002.6175 5827.0224 90.6944 -31426.2952 99999999.9999 0.0000 0.0000 8377.3240 99999999.9999 299.1103 99999999.9999 99999999.9999 298.2361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73850 3.34269e+13 -2.73279e+08 2205.31 -4.69634e+13 7.70915e+07 -1887.91 3.72944e+13 3.94993e+07 14649.8 GPRESSURE: 73850 3.34269e+13 -2.73279e+08 2229.45 -4.69634e+13 7.70915e+07 -1847.4 3.72944e+13 3.94993e+07 14621.4 PRESSAVG: 73850 3.34269e+13 -2.73279e+08 2088.92 -4.69634e+13 7.70916e+07 -1226.66 3.72944e+13 3.94991e+07 14349.3 GPRESSAVG: 73850 3.34269e+13 -2.73279e+08 2087.65 -4.69634e+13 7.70916e+07 -1226.09 3.72944e+13 3.94991e+07 14345.5 ENERGY: 73850 7193.3904 13065.4496 5858.0008 95.0330 -31432.0763 99999999.9999 0.0000 0.0000 8294.0793 99999999.9999 296.1381 99999999.9999 99999999.9999 298.7227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73900 3.34269e+13 -2.73277e+08 797.706 -4.69634e+13 7.70923e+07 -1063.88 3.72944e+13 3.94988e+07 15459.6 GPRESSURE: 73900 3.34269e+13 -2.73277e+08 735.383 -4.69634e+13 7.70923e+07 -1103.26 3.72944e+13 3.94989e+07 15517.7 PRESSAVG: 73900 3.34269e+13 -2.73278e+08 1598.87 -4.69634e+13 7.70913e+07 -1012.46 3.72944e+13 3.9499e+07 14023 GPRESSAVG: 73900 3.34269e+13 -2.73278e+08 1600.36 -4.69634e+13 7.70913e+07 -1009.7 3.72944e+13 3.9499e+07 14017.8 ENERGY: 73900 7224.0517 12993.9766 5869.5994 80.0126 -31440.6372 99999999.9999 0.0000 0.0000 8418.3837 99999999.9999 300.5764 99999999.9999 99999999.9999 297.9893 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 73950 3.34269e+13 -2.73279e+08 2468.09 -4.69634e+13 7.70916e+07 -1892.36 3.72944e+13 3.94988e+07 14027.4 GPRESSURE: 73950 3.34269e+13 -2.73279e+08 2470.06 -4.69634e+13 7.70916e+07 -1951.72 3.72944e+13 3.94988e+07 14040 PRESSAVG: 73950 3.34269e+13 -2.73278e+08 1995.48 -4.69634e+13 7.70913e+07 -1602.07 3.72944e+13 3.94993e+07 14256 GPRESSAVG: 73950 3.34269e+13 -2.73278e+08 1997.17 -4.69634e+13 7.70913e+07 -1607.23 3.72944e+13 3.94993e+07 14252.1 ENERGY: 73950 7183.9884 13104.3452 5824.6650 78.4854 -31401.8498 99999999.9999 0.0000 0.0000 8292.2985 99999999.9999 296.0745 99999999.9999 99999999.9999 299.4078 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74000 3.34269e+13 -2.73279e+08 1189.84 -4.69634e+13 7.70907e+07 -955.62 3.72944e+13 3.94997e+07 13515.7 GPRESSURE: 74000 3.34269e+13 -2.73279e+08 1166.18 -4.69634e+13 7.70907e+07 -922.087 3.72944e+13 3.94995e+07 13524 PRESSAVG: 74000 3.34269e+13 -2.73279e+08 1631.34 -4.69634e+13 7.70915e+07 -1351.82 3.72944e+13 3.94996e+07 14271.6 GPRESSAVG: 74000 3.34269e+13 -2.73279e+08 1627.6 -4.69634e+13 7.70915e+07 -1350.59 3.72944e+13 3.94996e+07 14269 TIMING: 74000 CPU: 2498.16, 0.0333298/step Wall: 2498.16, 0.0333298/step, 1.63872 hours remaining, 70311 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 7169.0890 12964.4139 5872.8272 82.2294 -31391.8863 99999999.9999 0.0000 0.0000 8393.0094 99999999.9999 299.6704 99999999.9999 99999999.9999 298.1176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74050 3.34269e+13 -2.73279e+08 1944.77 -4.69634e+13 7.70905e+07 -1406.43 3.72944e+13 3.94978e+07 14680.7 GPRESSURE: 74050 3.34269e+13 -2.73279e+08 1968.79 -4.69634e+13 7.70905e+07 -1323.23 3.72944e+13 3.94978e+07 14674.3 PRESSAVG: 74050 3.34269e+13 -2.73279e+08 1982.46 -4.69634e+13 7.70912e+07 -1336.6 3.72944e+13 3.94989e+07 14237.6 GPRESSAVG: 74050 3.34269e+13 -2.73279e+08 1988.46 -4.69634e+13 7.70912e+07 -1333.69 3.72944e+13 3.94989e+07 14234.4 ENERGY: 74050 7203.0505 13013.7914 5849.3524 99.3208 -31382.9904 99999999.9999 0.0000 0.0000 8363.9447 99999999.9999 298.6326 99999999.9999 99999999.9999 299.0932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74100 3.34269e+13 -2.73279e+08 1841.51 -4.69634e+13 7.70911e+07 -662.803 3.72944e+13 3.94995e+07 13614.7 GPRESSURE: 74100 3.34269e+13 -2.73279e+08 1894.31 -4.69634e+13 7.70911e+07 -668.024 3.72944e+13 3.94994e+07 13651.3 PRESSAVG: 74100 3.34269e+13 -2.73279e+08 1651.38 -4.69634e+13 7.70914e+07 -1206.34 3.72944e+13 3.94994e+07 13830 GPRESSAVG: 74100 3.34269e+13 -2.73279e+08 1650.97 -4.69634e+13 7.70914e+07 -1209.11 3.72944e+13 3.94994e+07 13829.3 ENERGY: 74100 7160.0524 12958.1088 5824.8410 104.8057 -31415.1727 99999999.9999 0.0000 0.0000 8377.5439 99999999.9999 299.1182 99999999.9999 99999999.9999 298.9301 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74150 3.34269e+13 -2.73279e+08 1479.29 -4.69634e+13 7.70912e+07 -976.706 3.72944e+13 3.94985e+07 14002.6 GPRESSURE: 74150 3.34269e+13 -2.73279e+08 1550.31 -4.69634e+13 7.70912e+07 -953.094 3.72944e+13 3.94984e+07 14025.5 PRESSAVG: 74150 3.34269e+13 -2.73278e+08 1858.88 -4.69634e+13 7.70913e+07 -1376.78 3.72944e+13 3.94992e+07 14087.6 GPRESSAVG: 74150 3.34269e+13 -2.73278e+08 1862.17 -4.69634e+13 7.70913e+07 -1379.23 3.72944e+13 3.94992e+07 14085.8 ENERGY: 74150 7201.0769 13173.0594 5828.1271 91.2511 -31423.8309 99999999.9999 0.0000 0.0000 8338.8737 99999999.9999 297.7375 99999999.9999 99999999.9999 299.1678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74200 3.34269e+13 -2.73278e+08 1894.37 -4.69634e+13 7.7092e+07 -1475.38 3.72944e+13 3.95004e+07 13258.3 GPRESSURE: 74200 3.34269e+13 -2.73278e+08 1975.8 -4.69634e+13 7.7092e+07 -1424.21 3.72944e+13 3.95003e+07 13237.4 PRESSAVG: 74200 3.34269e+13 -2.73279e+08 1892.8 -4.69634e+13 7.70916e+07 -1409.95 3.72944e+13 3.94994e+07 14479.9 GPRESSAVG: 74200 3.34269e+13 -2.73279e+08 1891.32 -4.69634e+13 7.70916e+07 -1407.24 3.72944e+13 3.94994e+07 14472.8 ENERGY: 74200 7219.3016 13062.2744 5800.4541 88.1499 -31403.5425 99999999.9999 0.0000 0.0000 8308.7171 99999999.9999 296.6608 99999999.9999 99999999.9999 298.4424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74250 3.34269e+13 -2.73279e+08 1525.31 -4.69634e+13 7.70912e+07 -1097.2 3.72944e+13 3.94985e+07 14947.2 GPRESSURE: 74250 3.34269e+13 -2.73279e+08 1508.58 -4.69634e+13 7.70912e+07 -1095.73 3.72944e+13 3.94985e+07 14937.4 PRESSAVG: 74250 3.34269e+13 -2.73279e+08 1869.19 -4.69634e+13 7.70915e+07 -1108.36 3.72944e+13 3.94993e+07 14276.9 GPRESSAVG: 74250 3.34269e+13 -2.73279e+08 1866.6 -4.69634e+13 7.70915e+07 -1107.95 3.72944e+13 3.94993e+07 14276 ENERGY: 74250 7179.9222 13010.6148 5845.9637 93.3271 -31378.3387 99999999.9999 0.0000 0.0000 8352.6014 99999999.9999 298.2276 99999999.9999 99999999.9999 298.6072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74300 3.34269e+13 -2.73279e+08 2007.41 -4.69634e+13 7.70912e+07 -1740.43 3.72944e+13 3.95004e+07 14288.7 GPRESSURE: 74300 3.34269e+13 -2.73279e+08 1988.57 -4.69634e+13 7.70913e+07 -1688.23 3.72944e+13 3.95004e+07 14248.6 PRESSAVG: 74300 3.34269e+13 -2.73278e+08 1850.81 -4.69634e+13 7.70912e+07 -1326.86 3.72944e+13 3.94991e+07 14409 GPRESSAVG: 74300 3.34269e+13 -2.73278e+08 1852.13 -4.69634e+13 7.70912e+07 -1322.09 3.72944e+13 3.94991e+07 14402.2 ENERGY: 74300 7155.5666 13040.5822 5803.1570 87.4451 -31417.8917 99999999.9999 0.0000 0.0000 8437.0888 99999999.9999 301.2442 99999999.9999 99999999.9999 298.6957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74350 3.34269e+13 -2.73279e+08 2026.77 -4.69634e+13 7.70922e+07 -2175.85 3.72944e+13 3.94984e+07 14576.3 GPRESSURE: 74350 3.34269e+13 -2.73279e+08 2026.62 -4.69634e+13 7.70922e+07 -2135.58 3.72944e+13 3.94985e+07 14604.9 PRESSAVG: 74350 3.34269e+13 -2.73278e+08 1883.52 -4.69634e+13 7.70916e+07 -1160.87 3.72944e+13 3.94997e+07 14403.3 GPRESSAVG: 74350 3.34269e+13 -2.73278e+08 1887 -4.69634e+13 7.70916e+07 -1158.59 3.72944e+13 3.94997e+07 14404.3 ENERGY: 74350 7213.1676 13078.4362 5839.3828 92.2118 -31439.7854 99999999.9999 0.0000 0.0000 8306.2252 99999999.9999 296.5718 99999999.9999 99999999.9999 299.4270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74400 3.34269e+13 -2.73279e+08 2070.55 -4.69634e+13 7.70923e+07 -1354.94 3.72944e+13 3.94989e+07 13241.4 GPRESSURE: 74400 3.34269e+13 -2.73279e+08 2038.97 -4.69634e+13 7.70923e+07 -1296.08 3.72944e+13 3.94989e+07 13186 PRESSAVG: 74400 3.34269e+13 -2.73279e+08 2079.6 -4.69634e+13 7.70914e+07 -1371.89 3.72944e+13 3.94993e+07 14149.4 GPRESSAVG: 74400 3.34269e+13 -2.73279e+08 2073.55 -4.69634e+13 7.70914e+07 -1379.31 3.72944e+13 3.94993e+07 14149.6 ENERGY: 74400 7200.0106 12961.3374 5820.9295 89.2545 -31431.2976 99999999.9999 0.0000 0.0000 8511.9184 99999999.9999 303.9160 99999999.9999 99999999.9999 299.5334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74450 3.34269e+13 -2.73279e+08 1417.73 -4.69634e+13 7.70909e+07 -156.699 3.72944e+13 3.94989e+07 15116.3 GPRESSURE: 74450 3.34269e+13 -2.73279e+08 1411.7 -4.69634e+13 7.70909e+07 -142.78 3.72944e+13 3.94989e+07 15140.8 PRESSAVG: 74450 3.34269e+13 -2.73278e+08 1923.34 -4.69634e+13 7.70913e+07 -1124.45 3.72944e+13 3.94994e+07 14654.9 GPRESSAVG: 74450 3.34269e+13 -2.73278e+08 1927.15 -4.69634e+13 7.70913e+07 -1118.89 3.72944e+13 3.94994e+07 14649.1 ENERGY: 74450 7163.0176 12958.4512 5867.8045 88.8263 -31424.7133 99999999.9999 0.0000 0.0000 8348.9183 99999999.9999 298.0961 99999999.9999 99999999.9999 298.1957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74500 3.34269e+13 -2.73279e+08 924.534 -4.69634e+13 7.70911e+07 -1377 3.72944e+13 3.94983e+07 14083.9 GPRESSURE: 74500 3.34269e+13 -2.73279e+08 898.454 -4.69634e+13 7.70912e+07 -1350.61 3.72944e+13 3.94984e+07 14025.1 PRESSAVG: 74500 3.34269e+13 -2.73278e+08 1869.6 -4.69634e+13 7.70911e+07 -989.121 3.72944e+13 3.94988e+07 13867.7 GPRESSAVG: 74500 3.34269e+13 -2.73278e+08 1869.47 -4.69634e+13 7.70911e+07 -991.668 3.72944e+13 3.94988e+07 13867 TIMING: 74500 CPU: 2514.84, 0.0333595/step Wall: 2514.84, 0.0333595/step, 1.63554 hours remaining, 70187 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74500 7168.2166 13083.5623 5799.2835 84.1440 -31409.1418 99999999.9999 0.0000 0.0000 8393.3007 99999999.9999 299.6808 99999999.9999 99999999.9999 299.4413 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74550 3.34269e+13 -2.73278e+08 2676.82 -4.69634e+13 7.70917e+07 -1695.51 3.72944e+13 3.94978e+07 14581.9 GPRESSURE: 74550 3.34269e+13 -2.73278e+08 2653.08 -4.69634e+13 7.70917e+07 -1696.42 3.72944e+13 3.94977e+07 14514.5 PRESSAVG: 74550 3.34269e+13 -2.73278e+08 1907.79 -4.69634e+13 7.70918e+07 -1503.29 3.72944e+13 3.9499e+07 14660.6 GPRESSAVG: 74550 3.34269e+13 -2.73278e+08 1909.95 -4.69634e+13 7.70918e+07 -1503.79 3.72944e+13 3.9499e+07 14653.5 ENERGY: 74550 7164.7657 13030.3097 5889.0290 99.0225 -31379.3302 99999999.9999 0.0000 0.0000 8307.7876 99999999.9999 296.6276 99999999.9999 99999999.9999 298.4532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74600 3.34269e+13 -2.73279e+08 1606.83 -4.69634e+13 7.70922e+07 -622.703 3.72944e+13 3.94971e+07 13430.9 GPRESSURE: 74600 3.34269e+13 -2.73279e+08 1619.8 -4.69634e+13 7.70922e+07 -647.72 3.72944e+13 3.94971e+07 13425.2 PRESSAVG: 74600 3.34269e+13 -2.73279e+08 1798.58 -4.69634e+13 7.70916e+07 -1220.5 3.72944e+13 3.9499e+07 13981.2 GPRESSAVG: 74600 3.34269e+13 -2.73279e+08 1797.52 -4.69634e+13 7.70915e+07 -1220.03 3.72944e+13 3.9499e+07 13978.1 ENERGY: 74600 7140.1019 12946.6200 5811.4324 95.6764 -31422.0015 99999999.9999 0.0000 0.0000 8392.1257 99999999.9999 299.6388 99999999.9999 99999999.9999 298.6526 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74650 3.34269e+13 -2.73278e+08 2162.46 -4.69634e+13 7.70916e+07 -1309.52 3.72944e+13 3.95e+07 14745.4 GPRESSURE: 74650 3.34269e+13 -2.73278e+08 2134.59 -4.69634e+13 7.70917e+07 -1326.66 3.72944e+13 3.95e+07 14736.8 PRESSAVG: 74650 3.34269e+13 -2.73279e+08 2117.2 -4.69634e+13 7.70919e+07 -1114.07 3.72944e+13 3.94994e+07 14390.5 GPRESSAVG: 74650 3.34269e+13 -2.73279e+08 2113.33 -4.69634e+13 7.70919e+07 -1112.86 3.72944e+13 3.94994e+07 14390.2 ENERGY: 74650 7183.4247 13002.9880 5866.5698 100.7999 -31422.1101 99999999.9999 0.0000 0.0000 8240.8801 99999999.9999 294.2386 99999999.9999 99999999.9999 297.0064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74700 3.34269e+13 -2.73279e+08 838.702 -4.69634e+13 7.70919e+07 -684.816 3.72944e+13 3.94995e+07 14337.1 GPRESSURE: 74700 3.34269e+13 -2.73279e+08 811.717 -4.69634e+13 7.70919e+07 -722.943 3.72944e+13 3.94993e+07 14346.7 PRESSAVG: 74700 3.34269e+13 -2.73278e+08 1654.5 -4.69634e+13 7.70917e+07 -1267.79 3.72944e+13 3.94994e+07 14424.6 GPRESSAVG: 74700 3.34269e+13 -2.73278e+08 1655.33 -4.69634e+13 7.70917e+07 -1271.17 3.72944e+13 3.94994e+07 14420.4 ENERGY: 74700 7205.3987 12936.7124 5844.3464 100.7574 -31395.8286 99999999.9999 0.0000 0.0000 8304.7562 99999999.9999 296.5193 99999999.9999 99999999.9999 296.8572 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74750 3.34269e+13 -2.73279e+08 2207.51 -4.69634e+13 7.70919e+07 -1874.21 3.72944e+13 3.94995e+07 15330.1 GPRESSURE: 74750 3.34269e+13 -2.73279e+08 2198.94 -4.69634e+13 7.70919e+07 -1834.01 3.72944e+13 3.94995e+07 15343.5 PRESSAVG: 74750 3.34269e+13 -2.73279e+08 1948.23 -4.69634e+13 7.70914e+07 -1160.54 3.72944e+13 3.94994e+07 14215.7 GPRESSAVG: 74750 3.34269e+13 -2.73279e+08 1949.58 -4.69634e+13 7.70914e+07 -1154.92 3.72944e+13 3.94994e+07 14215.1 ENERGY: 74750 7199.6075 13061.1105 5801.8362 99.5012 -31388.5970 99999999.9999 0.0000 0.0000 8229.4390 99999999.9999 293.8301 99999999.9999 99999999.9999 296.5616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74800 3.34269e+13 -2.73279e+08 1814.91 -4.69634e+13 7.70918e+07 -1184.83 3.72944e+13 3.94984e+07 14008.4 GPRESSURE: 74800 3.34269e+13 -2.73279e+08 1821.75 -4.69634e+13 7.70918e+07 -1223.55 3.72944e+13 3.94984e+07 14050.8 PRESSAVG: 74800 3.34269e+13 -2.73279e+08 1888.66 -4.69634e+13 7.70916e+07 -1284.25 3.72944e+13 3.94992e+07 14590.5 GPRESSAVG: 74800 3.34269e+13 -2.73279e+08 1888.08 -4.69634e+13 7.70916e+07 -1288.66 3.72944e+13 3.94992e+07 14588.7 ENERGY: 74800 7184.7418 12986.5340 5837.6997 90.8674 -31420.0120 99999999.9999 0.0000 0.0000 8239.1950 99999999.9999 294.1785 99999999.9999 99999999.9999 295.7362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74850 3.34269e+13 -2.73278e+08 1973.95 -4.69634e+13 7.70916e+07 -1657.8 3.72944e+13 3.95014e+07 13611.8 GPRESSURE: 74850 3.34269e+13 -2.73278e+08 1996.27 -4.69634e+13 7.70916e+07 -1614.24 3.72944e+13 3.95012e+07 13535.1 PRESSAVG: 74850 3.34269e+13 -2.73279e+08 1937.56 -4.69634e+13 7.70914e+07 -1472.53 3.72944e+13 3.94993e+07 14525.4 GPRESSAVG: 74850 3.34269e+13 -2.73279e+08 1935.59 -4.69634e+13 7.70914e+07 -1476.02 3.72944e+13 3.94993e+07 14521 ENERGY: 74850 7198.9176 12956.2538 5862.9833 90.7400 -31417.6877 99999999.9999 0.0000 0.0000 8326.0665 99999999.9999 297.2802 99999999.9999 99999999.9999 296.0683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74900 3.34269e+13 -2.73279e+08 1588.09 -4.69634e+13 7.70917e+07 -1027.38 3.72944e+13 3.94997e+07 14078.5 GPRESSURE: 74900 3.34269e+13 -2.73279e+08 1592.07 -4.69634e+13 7.70918e+07 -1013.18 3.72944e+13 3.94997e+07 14013.4 PRESSAVG: 74900 3.34269e+13 -2.73279e+08 1892.03 -4.69634e+13 7.70914e+07 -1111.13 3.72944e+13 3.94993e+07 14225.4 GPRESSAVG: 74900 3.34269e+13 -2.73279e+08 1896.05 -4.69634e+13 7.70914e+07 -1109.46 3.72944e+13 3.94993e+07 14216.2 ENERGY: 74900 7141.3614 13029.6667 5867.3901 88.3622 -31427.6744 99999999.9999 0.0000 0.0000 8213.9528 99999999.9999 293.2772 99999999.9999 99999999.9999 295.8935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 74950 3.34269e+13 -2.73278e+08 1632.27 -4.69634e+13 7.70909e+07 -1217.74 3.72944e+13 3.94969e+07 14410.3 GPRESSURE: 74950 3.34269e+13 -2.73278e+08 1693 -4.69634e+13 7.70909e+07 -1257.31 3.72944e+13 3.94969e+07 14372 PRESSAVG: 74950 3.34269e+13 -2.73278e+08 2045.81 -4.69634e+13 7.70915e+07 -1400.54 3.72944e+13 3.94992e+07 14568.5 GPRESSAVG: 74950 3.34269e+13 -2.73278e+08 2046.86 -4.69634e+13 7.70915e+07 -1400.19 3.72944e+13 3.94992e+07 14567.4 ENERGY: 74950 7159.7856 12981.7574 5832.0840 96.5192 -31393.9524 99999999.9999 0.0000 0.0000 8379.9197 99999999.9999 299.2030 99999999.9999 99999999.9999 297.3851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75000 3.34269e+13 -2.73279e+08 2199.36 -4.69634e+13 7.70913e+07 -1838.46 3.72944e+13 3.9499e+07 14218.8 GPRESSURE: 75000 3.34269e+13 -2.73279e+08 2189.49 -4.69634e+13 7.70912e+07 -1771.48 3.72944e+13 3.94989e+07 14235.1 PRESSAVG: 75000 3.34269e+13 -2.73278e+08 1942.08 -4.69634e+13 7.70914e+07 -1381.4 3.72944e+13 3.94995e+07 13944.3 GPRESSAVG: 75000 3.34269e+13 -2.73278e+08 1938.82 -4.69634e+13 7.70914e+07 -1380.46 3.72944e+13 3.94995e+07 13939.4 TIMING: 75000 CPU: 2531.53, 0.0333756/step Wall: 2531.53, 0.0333756/step, 1.6317 hours remaining, 70280 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 7175.7592 12932.3625 5851.7768 88.5640 -31393.7824 99999999.9999 0.0000 0.0000 8396.1210 99999999.9999 299.7815 99999999.9999 99999999.9999 298.0314 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75050 3.34269e+13 -2.73279e+08 1691.53 -4.69634e+13 7.70915e+07 -725.57 3.72944e+13 3.94989e+07 15233.3 GPRESSURE: 75050 3.34269e+13 -2.73279e+08 1712.85 -4.69634e+13 7.70915e+07 -791.995 3.72944e+13 3.94989e+07 15227.8 PRESSAVG: 75050 3.34269e+13 -2.73278e+08 2064.66 -4.69634e+13 7.70915e+07 -1025.89 3.72944e+13 3.94994e+07 14028 GPRESSAVG: 75050 3.34269e+13 -2.73278e+08 2066.22 -4.69634e+13 7.70915e+07 -1026.97 3.72944e+13 3.94994e+07 14023.2 ENERGY: 75050 7198.5654 13060.6074 5888.9795 100.2916 -31425.4089 99999999.9999 0.0000 0.0000 8395.9601 99999999.9999 299.7757 99999999.9999 99999999.9999 298.9405 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75100 3.34269e+13 -2.73278e+08 1973.86 -4.69634e+13 7.70916e+07 -1562.52 3.72944e+13 3.94992e+07 14170.6 GPRESSURE: 75100 3.34269e+13 -2.73278e+08 1983.25 -4.69634e+13 7.70915e+07 -1536.28 3.72944e+13 3.94992e+07 14255.4 PRESSAVG: 75100 3.34269e+13 -2.73279e+08 1874.47 -4.69634e+13 7.70913e+07 -1329.52 3.72944e+13 3.94996e+07 14236 GPRESSAVG: 75100 3.34269e+13 -2.73279e+08 1874.66 -4.69634e+13 7.70913e+07 -1330.73 3.72944e+13 3.94996e+07 14233.4 ENERGY: 75100 7181.6917 12970.3977 5846.8172 95.7371 -31417.2132 99999999.9999 0.0000 0.0000 8390.9189 99999999.9999 299.5957 99999999.9999 99999999.9999 299.5620 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75150 3.34269e+13 -2.73279e+08 1309.81 -4.69634e+13 7.70908e+07 -707.444 3.72944e+13 3.95e+07 13874 GPRESSURE: 75150 3.34269e+13 -2.73279e+08 1345.8 -4.69634e+13 7.70908e+07 -726.928 3.72944e+13 3.95001e+07 13938 PRESSAVG: 75150 3.34269e+13 -2.73278e+08 1952.38 -4.69634e+13 7.7091e+07 -1237.06 3.72944e+13 3.94993e+07 14244.6 GPRESSAVG: 75150 3.34269e+13 -2.73278e+08 1955.36 -4.69634e+13 7.7091e+07 -1236.55 3.72944e+13 3.94993e+07 14247.3 ENERGY: 75150 7195.7855 13070.6491 5824.6352 87.9275 -31425.7397 99999999.9999 0.0000 0.0000 8401.5382 99999999.9999 299.9749 99999999.9999 99999999.9999 299.7239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75200 3.34269e+13 -2.73277e+08 2239.42 -4.69634e+13 7.70912e+07 -1165.71 3.72944e+13 3.94983e+07 13847.1 GPRESSURE: 75200 3.34269e+13 -2.73277e+08 2307.18 -4.69634e+13 7.70912e+07 -1129.99 3.72944e+13 3.94983e+07 13890.1 PRESSAVG: 75200 3.34269e+13 -2.73278e+08 1363.77 -4.69634e+13 7.70915e+07 -1186.93 3.72944e+13 3.94995e+07 14186.9 GPRESSAVG: 75200 3.34269e+13 -2.73278e+08 1364.35 -4.69634e+13 7.70915e+07 -1187.23 3.72944e+13 3.94995e+07 14180.6 ENERGY: 75200 7215.9390 13052.2814 5799.8977 96.2590 -31387.4040 99999999.9999 0.0000 0.0000 8509.7353 99999999.9999 303.8381 99999999.9999 99999999.9999 301.6442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75250 3.34269e+13 -2.73279e+08 2339.16 -4.69634e+13 7.70922e+07 -1176.05 3.72944e+13 3.95007e+07 14641.1 GPRESSURE: 75250 3.34269e+13 -2.73279e+08 2347.36 -4.69634e+13 7.70922e+07 -1211.97 3.72944e+13 3.95006e+07 14586.8 PRESSAVG: 75250 3.34269e+13 -2.73279e+08 2084.66 -4.69634e+13 7.70916e+07 -1245.25 3.72944e+13 3.94991e+07 14468.9 GPRESSAVG: 75250 3.34269e+13 -2.73279e+08 2083.1 -4.69634e+13 7.70916e+07 -1245.64 3.72944e+13 3.94991e+07 14462.3 ENERGY: 75250 7260.1346 13063.5190 5820.0706 93.3511 -31414.1712 99999999.9999 0.0000 0.0000 8455.2092 99999999.9999 301.8912 99999999.9999 99999999.9999 301.9718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75300 3.34269e+13 -2.73279e+08 2562.08 -4.69634e+13 7.70913e+07 -1659.71 3.72944e+13 3.9499e+07 14430.3 GPRESSURE: 75300 3.34269e+13 -2.73279e+08 2590.07 -4.69634e+13 7.70914e+07 -1671.11 3.72944e+13 3.94991e+07 14460.5 PRESSAVG: 75300 3.34269e+13 -2.73278e+08 2199.85 -4.69634e+13 7.70915e+07 -1451.92 3.72944e+13 3.94988e+07 14314 GPRESSAVG: 75300 3.34269e+13 -2.73278e+08 2200 -4.69634e+13 7.70915e+07 -1455.07 3.72944e+13 3.94988e+07 14313.4 ENERGY: 75300 7211.4339 13111.3979 5860.3923 84.8712 -31397.4167 99999999.9999 0.0000 0.0000 8452.1508 99999999.9999 301.7820 99999999.9999 99999999.9999 301.4740 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75350 3.34269e+13 -2.73279e+08 2086.97 -4.69634e+13 7.70922e+07 -1716.87 3.72944e+13 3.94993e+07 14417.3 GPRESSURE: 75350 3.34269e+13 -2.73279e+08 2130.66 -4.69634e+13 7.70922e+07 -1645.05 3.72944e+13 3.94993e+07 14406.4 PRESSAVG: 75350 3.34269e+13 -2.73279e+08 1861.15 -4.69634e+13 7.70914e+07 -1408.24 3.72944e+13 3.94995e+07 14035.8 GPRESSAVG: 75350 3.34269e+13 -2.73279e+08 1862.66 -4.69634e+13 7.70914e+07 -1405 3.72944e+13 3.94995e+07 14032.3 ENERGY: 75350 7197.9595 12915.6650 5826.0278 90.1591 -31412.5814 99999999.9999 0.0000 0.0000 8572.8095 99999999.9999 306.0901 99999999.9999 99999999.9999 302.3988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75400 3.34269e+13 -2.73278e+08 1539.25 -4.69634e+13 7.7092e+07 -1799.78 3.72944e+13 3.94997e+07 13981.9 GPRESSURE: 75400 3.34269e+13 -2.73279e+08 1515.13 -4.69634e+13 7.7092e+07 -1844 3.72944e+13 3.94997e+07 13897.5 PRESSAVG: 75400 3.34269e+13 -2.73279e+08 1649.78 -4.69634e+13 7.70918e+07 -1303.87 3.72944e+13 3.94992e+07 14287.1 GPRESSAVG: 75400 3.34269e+13 -2.73279e+08 1648.29 -4.69634e+13 7.70918e+07 -1301.89 3.72944e+13 3.94992e+07 14281.6 ENERGY: 75400 7182.0867 13010.5352 5855.7820 86.6381 -31406.2504 99999999.9999 0.0000 0.0000 8498.3485 99999999.9999 303.4315 99999999.9999 99999999.9999 302.2122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75450 3.34269e+13 -2.73278e+08 1588.78 -4.69634e+13 7.70917e+07 -1196.15 3.72944e+13 3.94986e+07 14964.6 GPRESSURE: 75450 3.34269e+13 -2.73278e+08 1602.51 -4.69634e+13 7.70917e+07 -1217.7 3.72944e+13 3.94987e+07 14982.2 PRESSAVG: 75450 3.34269e+13 -2.73278e+08 1887.81 -4.69634e+13 7.70915e+07 -957.223 3.72944e+13 3.94993e+07 14128.6 GPRESSAVG: 75450 3.34269e+13 -2.73278e+08 1890.78 -4.69634e+13 7.70915e+07 -962.396 3.72944e+13 3.94993e+07 14123.2 ENERGY: 75450 7216.0189 13091.8277 5854.4624 81.4181 -31422.1519 99999999.9999 0.0000 0.0000 8487.4681 99999999.9999 303.0430 99999999.9999 99999999.9999 300.6755 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75500 3.34269e+13 -2.73278e+08 1986.21 -4.69634e+13 7.70909e+07 -1439.54 3.72944e+13 3.94999e+07 15307.9 GPRESSURE: 75500 3.34269e+13 -2.73278e+08 1962.25 -4.69634e+13 7.70909e+07 -1431.45 3.72944e+13 3.94998e+07 15290.2 PRESSAVG: 75500 3.34269e+13 -2.73279e+08 1802.66 -4.69634e+13 7.70913e+07 -1083.27 3.72944e+13 3.94992e+07 14404 GPRESSAVG: 75500 3.34269e+13 -2.73279e+08 1799.13 -4.69634e+13 7.70913e+07 -1080.81 3.72944e+13 3.94992e+07 14400.7 TIMING: 75500 CPU: 2548.26, 0.0334584/step Wall: 2548.26, 0.0334584/step, 1.6311 hours remaining, 70220 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75500 7228.4734 13081.7948 5854.3719 80.3928 -31342.4449 99999999.9999 0.0000 0.0000 8510.5028 99999999.9999 303.8655 99999999.9999 99999999.9999 301.9441 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75550 3.34269e+13 -2.73278e+08 1732.95 -4.69634e+13 7.70911e+07 -966.992 3.72944e+13 3.94981e+07 13973 GPRESSURE: 75550 3.34269e+13 -2.73278e+08 1724.73 -4.69634e+13 7.7091e+07 -908.08 3.72944e+13 3.94981e+07 13969.5 PRESSAVG: 75550 3.34269e+13 -2.73278e+08 2163.26 -4.69634e+13 7.70915e+07 -1376.2 3.72944e+13 3.94992e+07 14482 GPRESSAVG: 75550 3.34269e+13 -2.73278e+08 2161.27 -4.69634e+13 7.70915e+07 -1374.93 3.72944e+13 3.94992e+07 14480.5 ENERGY: 75550 7188.7204 13025.7951 5840.6890 98.6609 -31392.4121 99999999.9999 0.0000 0.0000 8524.4576 99999999.9999 304.3637 99999999.9999 99999999.9999 302.7448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75600 3.34269e+13 -2.73279e+08 2105.59 -4.69634e+13 7.70906e+07 -1608.99 3.72944e+13 3.94992e+07 14782.8 GPRESSURE: 75600 3.34269e+13 -2.73279e+08 2089.8 -4.69634e+13 7.70906e+07 -1637.44 3.72944e+13 3.94992e+07 14806.8 PRESSAVG: 75600 3.34269e+13 -2.73278e+08 1778.03 -4.69634e+13 7.70917e+07 -1363.53 3.72944e+13 3.94994e+07 14316.2 GPRESSAVG: 75600 3.34269e+13 -2.73278e+08 1775.13 -4.69634e+13 7.70917e+07 -1362.49 3.72944e+13 3.94994e+07 14313.3 ENERGY: 75600 7196.3428 13173.0060 5869.7953 99.2513 -31412.7980 99999999.9999 0.0000 0.0000 8372.3206 99999999.9999 298.9317 99999999.9999 99999999.9999 302.7392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75650 3.34269e+13 -2.73279e+08 1917.03 -4.69634e+13 7.70904e+07 -970.871 3.72944e+13 3.94992e+07 13920 GPRESSURE: 75650 3.34269e+13 -2.73279e+08 2025.22 -4.69634e+13 7.70904e+07 -1013.12 3.72944e+13 3.94993e+07 13920.6 PRESSAVG: 75650 3.34269e+13 -2.73279e+08 2147.03 -4.69634e+13 7.70913e+07 -1248.31 3.72944e+13 3.94996e+07 14257.8 GPRESSAVG: 75650 3.34269e+13 -2.73279e+08 2146.2 -4.69634e+13 7.70913e+07 -1250.41 3.72944e+13 3.94996e+07 14257.4 ENERGY: 75650 7177.6134 13093.7536 5847.7605 91.9260 -31391.7900 99999999.9999 0.0000 0.0000 8443.6100 99999999.9999 301.4771 99999999.9999 99999999.9999 302.4554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75700 3.34269e+13 -2.73278e+08 1335.63 -4.69634e+13 7.70917e+07 -1564.46 3.72944e+13 3.94987e+07 13896.5 GPRESSURE: 75700 3.34269e+13 -2.73278e+08 1366.56 -4.69634e+13 7.70918e+07 -1578.17 3.72944e+13 3.94988e+07 13850.8 PRESSAVG: 75700 3.34269e+13 -2.73278e+08 2070.25 -4.69634e+13 7.70916e+07 -1598.42 3.72944e+13 3.94993e+07 13989.6 GPRESSAVG: 75700 3.34269e+13 -2.73278e+08 2075.69 -4.69634e+13 7.70916e+07 -1596.1 3.72944e+13 3.94993e+07 13983.1 ENERGY: 75700 7212.6459 13018.4123 5801.4748 90.1191 -31415.0302 99999999.9999 0.0000 0.0000 8563.1585 99999999.9999 305.7455 99999999.9999 99999999.9999 302.6931 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75750 3.34269e+13 -2.73279e+08 1390.62 -4.69634e+13 7.70913e+07 -802.23 3.72944e+13 3.95e+07 15117.1 GPRESSURE: 75750 3.34269e+13 -2.73279e+08 1349.11 -4.69634e+13 7.70912e+07 -898.584 3.72944e+13 3.95e+07 15114.8 PRESSAVG: 75750 3.34269e+13 -2.73279e+08 1986 -4.69634e+13 7.70913e+07 -1279.75 3.72944e+13 3.94993e+07 14739.7 GPRESSAVG: 75750 3.34269e+13 -2.73279e+08 1985.22 -4.69634e+13 7.70913e+07 -1282.81 3.72944e+13 3.94993e+07 14734.6 ENERGY: 75750 7218.5169 13077.9048 5844.1517 94.2927 -31424.5665 99999999.9999 0.0000 0.0000 8460.9687 99999999.9999 302.0969 99999999.9999 99999999.9999 301.2557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75800 3.34269e+13 -2.73278e+08 1609.4 -4.69634e+13 7.70921e+07 -1400.79 3.72944e+13 3.95012e+07 14712.2 GPRESSURE: 75800 3.34269e+13 -2.73278e+08 1636.93 -4.69634e+13 7.70921e+07 -1446.87 3.72944e+13 3.95014e+07 14734.9 PRESSAVG: 75800 3.34269e+13 -2.73279e+08 1575.6 -4.69634e+13 7.70915e+07 -1035.44 3.72944e+13 3.94996e+07 14105.7 GPRESSAVG: 75800 3.34269e+13 -2.73279e+08 1569.17 -4.69634e+13 7.70915e+07 -1038.39 3.72944e+13 3.94996e+07 14104.9 ENERGY: 75800 7195.6191 13140.8927 5827.2126 85.3355 -31405.0064 99999999.9999 0.0000 0.0000 8490.4931 99999999.9999 303.1510 99999999.9999 99999999.9999 301.9522 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75850 3.34269e+13 -2.73279e+08 1813.38 -4.69634e+13 7.70924e+07 -1341.08 3.72944e+13 3.94994e+07 14531.4 GPRESSURE: 75850 3.34269e+13 -2.73279e+08 1923.92 -4.69634e+13 7.70924e+07 -1399.11 3.72944e+13 3.94994e+07 14552.1 PRESSAVG: 75850 3.34269e+13 -2.73279e+08 2006.03 -4.69634e+13 7.70914e+07 -1220.09 3.72944e+13 3.94994e+07 14425.1 GPRESSAVG: 75850 3.34269e+13 -2.73279e+08 2010.47 -4.69634e+13 7.70914e+07 -1222.67 3.72944e+13 3.94994e+07 14420.2 ENERGY: 75850 7162.2098 12977.7878 5862.7762 91.1998 -31415.6745 99999999.9999 0.0000 0.0000 8502.6175 99999999.9999 303.5839 99999999.9999 99999999.9999 301.2952 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75900 3.34269e+13 -2.73279e+08 2245.73 -4.69634e+13 7.70918e+07 -850.541 3.72944e+13 3.94994e+07 14186.1 GPRESSURE: 75900 3.34269e+13 -2.73279e+08 2189.32 -4.69634e+13 7.70918e+07 -851.323 3.72944e+13 3.94995e+07 14219.4 PRESSAVG: 75900 3.34269e+13 -2.73279e+08 2219.93 -4.69634e+13 7.70915e+07 -1022.7 3.72944e+13 3.9499e+07 14128.9 GPRESSAVG: 75900 3.34269e+13 -2.73279e+08 2219.86 -4.69634e+13 7.70915e+07 -1015.21 3.72944e+13 3.9499e+07 14125.5 ENERGY: 75900 7168.6243 13084.1278 5826.0621 81.7728 -31392.8363 99999999.9999 0.0000 0.0000 8462.4567 99999999.9999 302.1500 99999999.9999 99999999.9999 301.9954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 75950 3.34269e+13 -2.73279e+08 1421.51 -4.69634e+13 7.70914e+07 -1273.23 3.72944e+13 3.94981e+07 14801.4 GPRESSURE: 75950 3.34269e+13 -2.73279e+08 1430.17 -4.69634e+13 7.70914e+07 -1302.47 3.72944e+13 3.9498e+07 14812.1 PRESSAVG: 75950 3.34269e+13 -2.73279e+08 1828.93 -4.69634e+13 7.70912e+07 -1112.23 3.72944e+13 3.94995e+07 14570.3 GPRESSAVG: 75950 3.34269e+13 -2.73279e+08 1831.93 -4.69634e+13 7.70912e+07 -1114.74 3.72944e+13 3.94995e+07 14567.2 ENERGY: 75950 7246.8817 13098.4851 5888.4951 87.5838 -31389.0123 99999999.9999 0.0000 0.0000 8382.6168 99999999.9999 299.2993 99999999.9999 99999999.9999 301.3176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76000 3.34269e+13 -2.73279e+08 1217.48 -4.69634e+13 7.70917e+07 -731.033 3.72944e+13 3.94996e+07 14920.7 GPRESSURE: 76000 3.34269e+13 -2.73279e+08 1227.99 -4.69634e+13 7.70916e+07 -703.295 3.72944e+13 3.94996e+07 14916.8 PRESSAVG: 76000 3.34269e+13 -2.73278e+08 1879.96 -4.69634e+13 7.70914e+07 -1419.52 3.72944e+13 3.94986e+07 14270.3 GPRESSAVG: 76000 3.34269e+13 -2.73278e+08 1879.38 -4.69634e+13 7.70913e+07 -1419.86 3.72944e+13 3.94986e+07 14267.9 TIMING: 76000 CPU: 2564.94, 0.0333681/step Wall: 2564.94, 0.0333681/step, 1.62206 hours remaining, 70225 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 7226.5211 13061.9830 5858.1805 90.7126 -31414.7232 99999999.9999 0.0000 0.0000 8452.2427 99999999.9999 301.7853 99999999.9999 99999999.9999 301.4765 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76050 3.34269e+13 -2.73278e+08 2045.8 -4.69634e+13 7.70912e+07 -1561.32 3.72944e+13 3.94991e+07 14309.7 GPRESSURE: 76050 3.34269e+13 -2.73278e+08 2006.69 -4.69634e+13 7.70912e+07 -1479.82 3.72944e+13 3.94991e+07 14278.8 PRESSAVG: 76050 3.34269e+13 -2.73279e+08 1953.97 -4.69634e+13 7.70918e+07 -1246.21 3.72944e+13 3.94995e+07 14334.4 GPRESSAVG: 76050 3.34269e+13 -2.73279e+08 1952.7 -4.69634e+13 7.70918e+07 -1244.88 3.72944e+13 3.94995e+07 14325.8 ENERGY: 76050 7181.8291 13148.4999 5859.5541 83.6768 -31400.9798 99999999.9999 0.0000 0.0000 8384.6799 99999999.9999 299.3730 99999999.9999 99999999.9999 301.4906 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76100 3.34269e+13 -2.73278e+08 2697.47 -4.69634e+13 7.70915e+07 -1230.74 3.72944e+13 3.94999e+07 13816.7 GPRESSURE: 76100 3.34269e+13 -2.73278e+08 2655.97 -4.69634e+13 7.70915e+07 -1231.25 3.72944e+13 3.94997e+07 13849.5 PRESSAVG: 76100 3.34269e+13 -2.73278e+08 1989.08 -4.69634e+13 7.70914e+07 -1378.88 3.72944e+13 3.94995e+07 14402.8 GPRESSAVG: 76100 3.34269e+13 -2.73278e+08 1985.36 -4.69634e+13 7.70913e+07 -1377.17 3.72944e+13 3.94995e+07 14401.1 ENERGY: 76100 7185.4868 13028.6198 5885.8886 96.6224 -31369.3757 99999999.9999 0.0000 0.0000 8449.8974 99999999.9999 301.7016 99999999.9999 99999999.9999 302.2054 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76150 3.34269e+13 -2.73278e+08 1579.1 -4.69634e+13 7.70911e+07 -1024.57 3.72944e+13 3.94986e+07 15240.5 GPRESSURE: 76150 3.34269e+13 -2.73278e+08 1658.92 -4.69634e+13 7.70912e+07 -1046.29 3.72944e+13 3.94985e+07 15258.3 PRESSAVG: 76150 3.34269e+13 -2.73278e+08 1973.05 -4.69634e+13 7.70914e+07 -1320.27 3.72944e+13 3.94993e+07 14614.8 GPRESSAVG: 76150 3.34269e+13 -2.73278e+08 1977.46 -4.69634e+13 7.70914e+07 -1324.19 3.72944e+13 3.94993e+07 14611.2 ENERGY: 76150 7200.2495 13048.4022 5862.8368 97.1275 -31410.8392 99999999.9999 0.0000 0.0000 8428.0537 99999999.9999 300.9216 99999999.9999 99999999.9999 301.2581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76200 3.34269e+13 -2.73279e+08 2332.96 -4.69634e+13 7.70925e+07 -1806.91 3.72944e+13 3.94989e+07 13427.4 GPRESSURE: 76200 3.34269e+13 -2.73279e+08 2362.02 -4.69634e+13 7.70925e+07 -1705.91 3.72944e+13 3.94989e+07 13462.9 PRESSAVG: 76200 3.34269e+13 -2.73278e+08 1704.99 -4.69634e+13 7.70915e+07 -1464.81 3.72944e+13 3.94994e+07 14237.6 GPRESSAVG: 76200 3.34269e+13 -2.73278e+08 1704.96 -4.69634e+13 7.70915e+07 -1463.48 3.72944e+13 3.94994e+07 14236.1 ENERGY: 76200 7133.0152 13117.9962 5864.6815 105.8505 -31422.7804 99999999.9999 0.0000 0.0000 8444.6774 99999999.9999 301.5152 99999999.9999 99999999.9999 302.6462 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76250 3.34269e+13 -2.73278e+08 1608.62 -4.69634e+13 7.70925e+07 -1095.9 3.72944e+13 3.95004e+07 14515.7 GPRESSURE: 76250 3.34269e+13 -2.73278e+08 1577.74 -4.69634e+13 7.70924e+07 -1173.61 3.72944e+13 3.95005e+07 14587.8 PRESSAVG: 76250 3.34269e+13 -2.73279e+08 1948.42 -4.69634e+13 7.70918e+07 -1084.9 3.72944e+13 3.94989e+07 14153.1 GPRESSAVG: 76250 3.34269e+13 -2.73279e+08 1945.79 -4.69634e+13 7.70918e+07 -1083.36 3.72944e+13 3.94989e+07 14148.2 ENERGY: 76250 7263.5639 13143.9429 5896.4676 93.2225 -31427.2028 99999999.9999 0.0000 0.0000 8459.0491 99999999.9999 302.0283 99999999.9999 99999999.9999 303.8599 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76300 3.34269e+13 -2.73279e+08 1572.18 -4.69634e+13 7.70919e+07 -1303.08 3.72944e+13 3.94994e+07 13077.9 GPRESSURE: 76300 3.34269e+13 -2.73279e+08 1612.18 -4.69634e+13 7.70919e+07 -1288.07 3.72944e+13 3.94995e+07 13143 PRESSAVG: 76300 3.34269e+13 -2.73278e+08 1831.25 -4.69634e+13 7.70914e+07 -1189.84 3.72944e+13 3.94992e+07 13951.5 GPRESSAVG: 76300 3.34269e+13 -2.73278e+08 1835.96 -4.69634e+13 7.70914e+07 -1193.67 3.72944e+13 3.94992e+07 13954.1 ENERGY: 76300 7209.3629 13115.7531 5837.1359 88.7621 -31439.9719 99999999.9999 0.0000 0.0000 8555.9628 99999999.9999 305.4886 99999999.9999 99999999.9999 304.3288 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76350 3.34269e+13 -2.73278e+08 1182.13 -4.69634e+13 7.70909e+07 -1003.33 3.72944e+13 3.94994e+07 14772.5 GPRESSURE: 76350 3.34269e+13 -2.73278e+08 1233.41 -4.69634e+13 7.70909e+07 -1049.24 3.72944e+13 3.94994e+07 14654.3 PRESSAVG: 76350 3.34269e+13 -2.73278e+08 1771.71 -4.69634e+13 7.70912e+07 -1083.55 3.72944e+13 3.94998e+07 14400.9 GPRESSAVG: 76350 3.34269e+13 -2.73278e+08 1772.73 -4.69634e+13 7.70912e+07 -1081.15 3.72944e+13 3.94998e+07 14390 ENERGY: 76350 7224.3573 13139.9812 5858.6781 104.4076 -31415.8968 99999999.9999 0.0000 0.0000 8573.6731 99999999.9999 306.1209 99999999.9999 99999999.9999 303.8011 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2604.34 LOAD: AVG 2.99512 MAX 3.24571 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.968843 LDB: TIME 2604.34 LOAD: AVG 2.99512 MAX 3.05482 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.968843 PRESSURE: 76400 3.34269e+13 -2.73279e+08 1608.94 -4.69634e+13 7.70917e+07 -1160.15 3.72944e+13 3.94992e+07 14103.3 GPRESSURE: 76400 3.34269e+13 -2.73279e+08 1630.6 -4.69634e+13 7.70917e+07 -1133 3.72944e+13 3.94992e+07 14134.2 PRESSAVG: 76400 3.34269e+13 -2.73278e+08 1690.52 -4.69634e+13 7.70915e+07 -1244.19 3.72944e+13 3.94993e+07 14268.3 GPRESSAVG: 76400 3.34269e+13 -2.73278e+08 1688.18 -4.69634e+13 7.70915e+07 -1242.61 3.72944e+13 3.94993e+07 14263.7 ENERGY: 76400 7192.6667 13071.2668 5892.1724 88.1271 -31415.5744 99999999.9999 0.0000 0.0000 8455.2922 99999999.9999 301.8942 99999999.9999 99999999.9999 303.8568 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76450 3.34269e+13 -2.73279e+08 1842.58 -4.69634e+13 7.70921e+07 -1373.35 3.72944e+13 3.94998e+07 14569.8 GPRESSURE: 76450 3.34269e+13 -2.73279e+08 1833.22 -4.69634e+13 7.70921e+07 -1381.14 3.72944e+13 3.94998e+07 14572 PRESSAVG: 76450 3.34269e+13 -2.73279e+08 2187.95 -4.69634e+13 7.70918e+07 -1400.12 3.72944e+13 3.94996e+07 14116 GPRESSAVG: 76450 3.34269e+13 -2.73279e+08 2189.21 -4.69634e+13 7.70918e+07 -1401.25 3.72944e+13 3.94996e+07 14115 ENERGY: 76450 7189.4778 13183.6737 5902.8670 90.8973 -31399.6910 99999999.9999 0.0000 0.0000 8474.5012 99999999.9999 302.5800 99999999.9999 99999999.9999 303.9105 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76500 3.34269e+13 -2.73278e+08 2124.53 -4.69634e+13 7.70911e+07 -1832.38 3.72944e+13 3.94994e+07 14919.2 GPRESSURE: 76500 3.34269e+13 -2.73278e+08 2147.18 -4.69634e+13 7.70912e+07 -1786.82 3.72944e+13 3.94994e+07 14900.4 PRESSAVG: 76500 3.34269e+13 -2.73278e+08 2060.42 -4.69634e+13 7.70917e+07 -1379.03 3.72944e+13 3.94991e+07 14453.4 GPRESSAVG: 76500 3.34269e+13 -2.73278e+08 2061.06 -4.69634e+13 7.70917e+07 -1377.18 3.72944e+13 3.94992e+07 14448.7 TIMING: 76500 CPU: 2581.68, 0.0334744/step Wall: 2581.68, 0.0334744/step, 1.62258 hours remaining, 70088 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76500 7205.9986 13097.8405 5865.7691 85.8100 -31407.0281 99999999.9999 0.0000 0.0000 8617.8005 99999999.9999 307.6965 99999999.9999 99999999.9999 304.9272 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76550 3.34269e+13 -2.73278e+08 1969.56 -4.69634e+13 7.70921e+07 -1346.66 3.72944e+13 3.9499e+07 13392 GPRESSURE: 76550 3.34269e+13 -2.73278e+08 1942.03 -4.69634e+13 7.70921e+07 -1425.6 3.72944e+13 3.94989e+07 13403.3 PRESSAVG: 76550 3.34269e+13 -2.73278e+08 1686.38 -4.69634e+13 7.70914e+07 -1324.16 3.72944e+13 3.94992e+07 14248 GPRESSAVG: 76550 3.34269e+13 -2.73278e+08 1685.51 -4.69634e+13 7.70914e+07 -1326.77 3.72944e+13 3.94992e+07 14245.1 ENERGY: 76550 7238.3966 13139.1929 5870.4103 85.1051 -31423.7269 99999999.9999 0.0000 0.0000 8556.6782 99999999.9999 305.5141 99999999.9999 99999999.9999 305.2125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76600 3.34269e+13 -2.73279e+08 1703.7 -4.69634e+13 7.7092e+07 -1149.87 3.72944e+13 3.94998e+07 15067.9 GPRESSURE: 76600 3.34269e+13 -2.73279e+08 1719.85 -4.69634e+13 7.7092e+07 -1198.94 3.72944e+13 3.94999e+07 15065.7 PRESSAVG: 76600 3.34269e+13 -2.73279e+08 1973.79 -4.69634e+13 7.70917e+07 -1274.66 3.72944e+13 3.94995e+07 14338.7 GPRESSAVG: 76600 3.34269e+13 -2.73279e+08 1977.98 -4.69634e+13 7.70917e+07 -1275.63 3.72944e+13 3.94995e+07 14332.3 ENERGY: 76600 7231.8906 13099.4516 5871.7983 90.5471 -31415.3205 99999999.9999 0.0000 0.0000 8605.2657 99999999.9999 307.2489 99999999.9999 99999999.9999 305.7327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76650 3.34269e+13 -2.73279e+08 2599.05 -4.69634e+13 7.70913e+07 -1183.14 3.72944e+13 3.94981e+07 13716 GPRESSURE: 76650 3.34269e+13 -2.73279e+08 2593.06 -4.69634e+13 7.70913e+07 -1170.61 3.72944e+13 3.94982e+07 13749.4 PRESSAVG: 76650 3.34269e+13 -2.73279e+08 1907.85 -4.69634e+13 7.70912e+07 -1206.66 3.72944e+13 3.94991e+07 14083.3 GPRESSAVG: 76650 3.34269e+13 -2.73279e+08 1905.55 -4.69634e+13 7.70912e+07 -1204.62 3.72944e+13 3.94991e+07 14077.1 ENERGY: 76650 7286.3838 13107.2913 5845.9312 89.7263 -31406.0001 99999999.9999 0.0000 0.0000 8502.1136 99999999.9999 303.5659 99999999.9999 99999999.9999 305.4634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76700 3.34269e+13 -2.73279e+08 2169.83 -4.69634e+13 7.70911e+07 -997.786 3.72944e+13 3.9499e+07 15038.2 GPRESSURE: 76700 3.34269e+13 -2.73279e+08 2087.91 -4.69634e+13 7.70912e+07 -999.479 3.72944e+13 3.94989e+07 15012.9 PRESSAVG: 76700 3.34269e+13 -2.73278e+08 2274.36 -4.69634e+13 7.70915e+07 -1245.92 3.72944e+13 3.94996e+07 14310.9 GPRESSAVG: 76700 3.34269e+13 -2.73278e+08 2276.48 -4.69634e+13 7.70915e+07 -1242.51 3.72944e+13 3.94996e+07 14308.9 ENERGY: 76700 7197.2955 13085.5311 5804.3512 95.6468 -31418.8661 99999999.9999 0.0000 0.0000 8633.1762 99999999.9999 308.2455 99999999.9999 99999999.9999 304.8013 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76750 3.34269e+13 -2.73279e+08 1836.34 -4.69634e+13 7.70911e+07 -1693.57 3.72944e+13 3.95008e+07 14090.2 GPRESSURE: 76750 3.34269e+13 -2.73279e+08 1777.42 -4.69634e+13 7.70911e+07 -1718.85 3.72944e+13 3.95008e+07 14076.9 PRESSAVG: 76750 3.34269e+13 -2.73278e+08 1501.78 -4.69634e+13 7.70914e+07 -1148.19 3.72944e+13 3.94991e+07 13933.4 GPRESSAVG: 76750 3.34269e+13 -2.73278e+08 1495.91 -4.69634e+13 7.70913e+07 -1152.3 3.72944e+13 3.94991e+07 13932.1 ENERGY: 76750 7160.7537 13130.0808 5869.2163 89.6763 -31416.5577 99999999.9999 0.0000 0.0000 8522.5651 99999999.9999 304.2961 99999999.9999 99999999.9999 304.3275 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76800 3.34269e+13 -2.73279e+08 1433.95 -4.69634e+13 7.70911e+07 -1267.57 3.72944e+13 3.95e+07 13892.7 GPRESSURE: 76800 3.34269e+13 -2.73279e+08 1474.96 -4.69634e+13 7.70912e+07 -1280.19 3.72944e+13 3.95e+07 13824.9 PRESSAVG: 76800 3.34269e+13 -2.73278e+08 2186.86 -4.69634e+13 7.70913e+07 -1487.71 3.72944e+13 3.94997e+07 14196.5 GPRESSAVG: 76800 3.34269e+13 -2.73278e+08 2188.47 -4.69634e+13 7.70913e+07 -1488.56 3.72944e+13 3.94997e+07 14188 ENERGY: 76800 7172.4099 13185.7224 5871.1057 81.0205 -31423.6606 99999999.9999 0.0000 0.0000 8401.0226 99999999.9999 299.9565 99999999.9999 99999999.9999 302.2066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76850 3.34269e+13 -2.73279e+08 2350.23 -4.69634e+13 7.70922e+07 -1051.32 3.72944e+13 3.94985e+07 14439.3 GPRESSURE: 76850 3.34269e+13 -2.73279e+08 2370.17 -4.69634e+13 7.70922e+07 -1034.59 3.72944e+13 3.94983e+07 14511.3 PRESSAVG: 76850 3.34269e+13 -2.73279e+08 1843.75 -4.69634e+13 7.70917e+07 -1264.44 3.72944e+13 3.94998e+07 14235.3 GPRESSAVG: 76850 3.34269e+13 -2.73279e+08 1843.8 -4.69634e+13 7.70917e+07 -1261.11 3.72944e+13 3.94998e+07 14234.4 ENERGY: 76850 7197.1112 13110.6375 5919.5262 87.3972 -31407.2042 99999999.9999 0.0000 0.0000 8434.4033 99999999.9999 301.1483 99999999.9999 99999999.9999 301.8509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76900 3.34269e+13 -2.73279e+08 1999.22 -4.69634e+13 7.70917e+07 -1531.69 3.72944e+13 3.94993e+07 14879.9 GPRESSURE: 76900 3.34269e+13 -2.73279e+08 2004.38 -4.69634e+13 7.70916e+07 -1534.63 3.72944e+13 3.94993e+07 14856 PRESSAVG: 76900 3.34269e+13 -2.73279e+08 2165.12 -4.69634e+13 7.70916e+07 -1296.7 3.72944e+13 3.94991e+07 14458.1 GPRESSAVG: 76900 3.34269e+13 -2.73279e+08 2165.14 -4.69634e+13 7.70916e+07 -1303.6 3.72944e+13 3.94991e+07 14456.8 ENERGY: 76900 7216.5442 13199.8448 5861.4226 95.9857 -31425.0104 99999999.9999 0.0000 0.0000 8402.6688 99999999.9999 300.0153 99999999.9999 99999999.9999 302.6174 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 76950 3.34269e+13 -2.73277e+08 2027.16 -4.69634e+13 7.70907e+07 -775.498 3.72944e+13 3.94994e+07 13227.5 GPRESSURE: 76950 3.34269e+13 -2.73277e+08 2018.21 -4.69634e+13 7.70906e+07 -759.397 3.72944e+13 3.94993e+07 13158.8 PRESSAVG: 76950 3.34269e+13 -2.73278e+08 1925.23 -4.69634e+13 7.70913e+07 -1069.61 3.72944e+13 3.9499e+07 14222 GPRESSAVG: 76950 3.34269e+13 -2.73278e+08 1923.56 -4.69634e+13 7.70913e+07 -1063.15 3.72944e+13 3.9499e+07 14212.4 ENERGY: 76950 7260.5644 13074.1205 5903.0782 89.9909 -31416.4978 99999999.9999 0.0000 0.0000 8464.7914 99999999.9999 302.2333 99999999.9999 99999999.9999 301.8854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77000 3.34269e+13 -2.73279e+08 1536.49 -4.69634e+13 7.70898e+07 -1177 3.72944e+13 3.94997e+07 14391 GPRESSURE: 77000 3.34269e+13 -2.73279e+08 1546.15 -4.69634e+13 7.70899e+07 -1278.04 3.72944e+13 3.94998e+07 14412.4 PRESSAVG: 77000 3.34269e+13 -2.73278e+08 1867.53 -4.69634e+13 7.70917e+07 -1154.58 3.72944e+13 3.94992e+07 14285.4 GPRESSAVG: 77000 3.34269e+13 -2.73278e+08 1872.81 -4.69634e+13 7.70917e+07 -1157.55 3.72944e+13 3.94992e+07 14285.6 TIMING: 77000 CPU: 2598.31, 0.033259/step Wall: 2598.31, 0.033259/step, 1.60752 hours remaining, 70312 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77000 7301.2731 13099.0008 5873.9726 92.1868 -31400.2645 99999999.9999 0.0000 0.0000 8449.0610 99999999.9999 301.6717 99999999.9999 99999999.9999 302.9717 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 PRESSURE: 77050 3.34269e+13 -2.73279e+08 1432.56 -4.69634e+13 7.70904e+07 -1929.16 3.72944e+13 3.94993e+07 13738.8 GPRESSURE: 77050 3.34269e+13 -2.73279e+08 1383.16 -4.69634e+13 7.70904e+07 -1921.98 3.72944e+13 3.94993e+07 13735.3 PRESSAVG: 77050 3.34269e+13 -2.73279e+08 1463.21 -4.69634e+13 7.70912e+07 -1406.81 3.72944e+13 3.94991e+07 14402.6 GPRESSAVG: 77050 3.34269e+13 -2.73279e+08 1459.65 -4.69634e+13 7.70912e+07 -1408.24 3.72944e+13 3.94991e+07 14398.2 ENERGY: 77050 7236.4460 13113.4655 5867.9295 95.2632 -31378.2115 99999999.9999 0.0000 0.0000 8448.8329 99999999.9999 301.6636 99999999.9999 99999999.9999 303.3949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77100 3.34269e+13 -2.73278e+08 2034.77 -4.69634e+13 7.70914e+07 -1378.17 3.72944e+13 3.95001e+07 14296.1 GPRESSURE: 77100 3.34269e+13 -2.73278e+08 2083.35 -4.69634e+13 7.70914e+07 -1415.25 3.72944e+13 3.95001e+07 14254.1 PRESSAVG: 77100 3.34269e+13 -2.73279e+08 2180.23 -4.69634e+13 7.70916e+07 -1433.03 3.72944e+13 3.94995e+07 14512.7 GPRESSAVG: 77100 3.34269e+13 -2.73279e+08 2182.36 -4.69634e+13 7.70916e+07 -1435.02 3.72944e+13 3.94995e+07 14510 ENERGY: 77100 7244.5698 13186.1080 5862.2523 96.0156 -31407.4858 99999999.9999 0.0000 0.0000 8483.8925 99999999.9999 302.9153 99999999.9999 99999999.9999 304.2627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77150 3.34269e+13 -2.73278e+08 2620.49 -4.69634e+13 7.7092e+07 -1288.42 3.72944e+13 3.94989e+07 14647 GPRESSURE: 77150 3.34269e+13 -2.73278e+08 2563.2 -4.69634e+13 7.7092e+07 -1280.71 3.72944e+13 3.94988e+07 14621.5 PRESSAVG: 77150 3.34269e+13 -2.73279e+08 1874.43 -4.69634e+13 7.70916e+07 -1250.98 3.72944e+13 3.94988e+07 14102.3 GPRESSAVG: 77150 3.34269e+13 -2.73279e+08 1876.13 -4.69634e+13 7.70916e+07 -1248.78 3.72944e+13 3.94988e+07 14098.8 ENERGY: 77150 7170.9789 13038.6400 5895.4533 86.2986 -31402.1326 99999999.9999 0.0000 0.0000 8557.8752 99999999.9999 305.5569 99999999.9999 99999999.9999 304.6928 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77200 3.34269e+13 -2.73278e+08 2259.64 -4.69634e+13 7.70915e+07 -1108.96 3.72944e+13 3.94996e+07 14348.2 GPRESSURE: 77200 3.34269e+13 -2.73278e+08 2198.27 -4.69634e+13 7.70915e+07 -1126.56 3.72944e+13 3.94995e+07 14361.8 PRESSAVG: 77200 3.34269e+13 -2.73278e+08 1912.87 -4.69634e+13 7.70915e+07 -1162.07 3.72944e+13 3.94999e+07 14113.8 GPRESSAVG: 77200 3.34269e+13 -2.73278e+08 1914.39 -4.69634e+13 7.70915e+07 -1163.38 3.72944e+13 3.94999e+07 14109.1 ENERGY: 77200 7182.7339 13140.2785 5861.3911 95.6840 -31446.1243 99999999.9999 0.0000 0.0000 8513.4482 99999999.9999 303.9706 99999999.9999 99999999.9999 303.0627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77250 3.34269e+13 -2.73279e+08 1550.22 -4.69634e+13 7.7092e+07 -1570.98 3.72944e+13 3.94994e+07 14039.7 GPRESSURE: 77250 3.34269e+13 -2.73278e+08 1579.21 -4.69634e+13 7.7092e+07 -1584.1 3.72944e+13 3.94995e+07 14085 PRESSAVG: 77250 3.34269e+13 -2.73279e+08 1925.66 -4.69634e+13 7.70917e+07 -1309.15 3.72944e+13 3.94996e+07 14104.1 GPRESSAVG: 77250 3.34269e+13 -2.73279e+08 1920.9 -4.69634e+13 7.70917e+07 -1309.69 3.72944e+13 3.94996e+07 14103 ENERGY: 77250 7217.2150 13051.0697 5886.2047 89.2872 -31427.7669 99999999.9999 0.0000 0.0000 8509.5800 99999999.9999 303.8325 99999999.9999 99999999.9999 303.4503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77300 3.34269e+13 -2.73279e+08 1998.97 -4.69634e+13 7.70917e+07 -1277.58 3.72944e+13 3.94984e+07 14183.8 GPRESSURE: 77300 3.34269e+13 -2.73279e+08 2023.15 -4.69634e+13 7.70917e+07 -1212.87 3.72944e+13 3.94983e+07 14217.3 PRESSAVG: 77300 3.34269e+13 -2.73279e+08 1805.64 -4.69634e+13 7.70913e+07 -1225.45 3.72944e+13 3.94992e+07 14234.4 GPRESSAVG: 77300 3.34269e+13 -2.73279e+08 1810.5 -4.69634e+13 7.70913e+07 -1220.18 3.72944e+13 3.94992e+07 14231.2 ENERGY: 77300 7188.1126 13159.4158 5844.2654 92.8847 -31407.2566 99999999.9999 0.0000 0.0000 8402.5072 99999999.9999 300.0095 99999999.9999 99999999.9999 302.8663 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77350 3.34269e+13 -2.73278e+08 1807.45 -4.69634e+13 7.70908e+07 -1693.77 3.72944e+13 3.94991e+07 14528 GPRESSURE: 77350 3.34269e+13 -2.73278e+08 1826.48 -4.69634e+13 7.70908e+07 -1800.03 3.72944e+13 3.94991e+07 14582.2 PRESSAVG: 77350 3.34269e+13 -2.73278e+08 1736.52 -4.69634e+13 7.70914e+07 -1365.51 3.72944e+13 3.94993e+07 14520.1 GPRESSAVG: 77350 3.34269e+13 -2.73278e+08 1736.28 -4.69634e+13 7.70914e+07 -1370.26 3.72944e+13 3.94993e+07 14516 ENERGY: 77350 7210.9490 13064.6104 5821.0233 90.3420 -31387.3521 99999999.9999 0.0000 0.0000 8491.7591 99999999.9999 303.1962 99999999.9999 99999999.9999 302.8279 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77400 3.34269e+13 -2.7328e+08 1385.97 -4.69634e+13 7.7092e+07 -1373.64 3.72944e+13 3.9499e+07 14595.7 GPRESSURE: 77400 3.34269e+13 -2.7328e+08 1392.09 -4.69634e+13 7.7092e+07 -1359.75 3.72944e+13 3.9499e+07 14565.4 PRESSAVG: 77400 3.34269e+13 -2.73279e+08 1864.52 -4.69634e+13 7.70914e+07 -1163.32 3.72944e+13 3.94988e+07 14293.8 GPRESSAVG: 77400 3.34269e+13 -2.73279e+08 1865.61 -4.69634e+13 7.70914e+07 -1161.54 3.72944e+13 3.94988e+07 14291.3 ENERGY: 77400 7219.9231 13040.9898 5854.4084 96.3038 -31415.3385 99999999.9999 0.0000 0.0000 8555.9063 99999999.9999 305.4866 99999999.9999 99999999.9999 302.3193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77450 3.34269e+13 -2.73278e+08 1643.56 -4.69634e+13 7.70916e+07 -1246.69 3.72944e+13 3.94977e+07 13001.1 GPRESSURE: 77450 3.34269e+13 -2.73278e+08 1645.98 -4.69634e+13 7.70915e+07 -1253.06 3.72944e+13 3.94977e+07 13080.3 PRESSAVG: 77450 3.34269e+13 -2.73279e+08 1907.15 -4.69634e+13 7.7092e+07 -1305.86 3.72944e+13 3.94993e+07 14426.3 GPRESSAVG: 77450 3.34269e+13 -2.73279e+08 1903.32 -4.69634e+13 7.7092e+07 -1301.67 3.72944e+13 3.94993e+07 14421.8 ENERGY: 77450 7185.8917 13160.1548 5863.0326 89.0843 -31374.7236 99999999.9999 0.0000 0.0000 8399.1822 99999999.9999 299.8908 99999999.9999 99999999.9999 302.8689 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77500 3.34269e+13 -2.73278e+08 1921.87 -4.69634e+13 7.70904e+07 -1447.54 3.72944e+13 3.94996e+07 13766.6 GPRESSURE: 77500 3.34269e+13 -2.73278e+08 1927.87 -4.69634e+13 7.70904e+07 -1399.55 3.72944e+13 3.94995e+07 13837.6 PRESSAVG: 77500 3.34269e+13 -2.73278e+08 2169.68 -4.69634e+13 7.70912e+07 -1201.82 3.72944e+13 3.94992e+07 14123.5 GPRESSAVG: 77500 3.34269e+13 -2.73278e+08 2171.9 -4.69634e+13 7.70912e+07 -1203.81 3.72944e+13 3.94992e+07 14119.6 TIMING: 77500 CPU: 2614.89, 0.0331745/step Wall: 2614.89, 0.0331745/step, 1.59883 hours remaining, 70092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77500 7186.8256 13163.6235 5837.8433 82.8780 -31394.3109 99999999.9999 0.0000 0.0000 8471.2636 99999999.9999 302.4644 99999999.9999 99999999.9999 303.0633 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77550 3.34269e+13 -2.73278e+08 1667.27 -4.69634e+13 7.70916e+07 -1181.06 3.72944e+13 3.94994e+07 13905.8 GPRESSURE: 77550 3.34269e+13 -2.73278e+08 1690.13 -4.69634e+13 7.70916e+07 -1168.17 3.72944e+13 3.94994e+07 13934.3 PRESSAVG: 77550 3.34269e+13 -2.73279e+08 1691.55 -4.69634e+13 7.70916e+07 -1349.35 3.72944e+13 3.94994e+07 14334.8 GPRESSAVG: 77550 3.34269e+13 -2.73279e+08 1691.26 -4.69634e+13 7.70916e+07 -1349.41 3.72944e+13 3.94994e+07 14331.1 ENERGY: 77550 7245.5968 13024.7695 5853.7276 88.8523 -31400.4939 99999999.9999 0.0000 0.0000 8559.0301 99999999.9999 305.5981 99999999.9999 99999999.9999 303.5819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77600 3.34269e+13 -2.73278e+08 2489.44 -4.69634e+13 7.70924e+07 -1350.37 3.72944e+13 3.95003e+07 14123.6 GPRESSURE: 77600 3.34269e+13 -2.73278e+08 2457.07 -4.69634e+13 7.70924e+07 -1325.1 3.72944e+13 3.95002e+07 14186.9 PRESSAVG: 77600 3.34269e+13 -2.73278e+08 2327.03 -4.69634e+13 7.70918e+07 -1115.77 3.72944e+13 3.94996e+07 14302.8 GPRESSAVG: 77600 3.34269e+13 -2.73278e+08 2329.12 -4.69634e+13 7.70918e+07 -1113.01 3.72944e+13 3.94996e+07 14303.2 ENERGY: 77600 7155.1703 13135.2007 5845.6945 97.0892 -31407.2088 99999999.9999 0.0000 0.0000 8489.6308 99999999.9999 303.1202 99999999.9999 99999999.9999 302.9520 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77650 3.34269e+13 -2.73278e+08 1702.17 -4.69634e+13 7.70909e+07 -1411.84 3.72944e+13 3.94997e+07 14921.4 GPRESSURE: 77650 3.34269e+13 -2.73278e+08 1731.02 -4.69634e+13 7.70909e+07 -1363.06 3.72944e+13 3.94996e+07 14909 PRESSAVG: 77650 3.34269e+13 -2.73279e+08 2016.6 -4.69634e+13 7.70915e+07 -1473.55 3.72944e+13 3.94991e+07 14222.3 GPRESSAVG: 77650 3.34269e+13 -2.73279e+08 2015.88 -4.69634e+13 7.70915e+07 -1475.22 3.72944e+13 3.94991e+07 14215.6 ENERGY: 77650 7215.8280 13082.1153 5920.2731 89.8247 -31425.5677 99999999.9999 0.0000 0.0000 8506.4690 99999999.9999 303.7214 99999999.9999 99999999.9999 302.6488 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77700 3.34269e+13 -2.73278e+08 2150.02 -4.69634e+13 7.70906e+07 -742.78 3.72944e+13 3.9498e+07 14480.6 GPRESSURE: 77700 3.34269e+13 -2.73278e+08 2156.92 -4.69634e+13 7.70906e+07 -679.308 3.72944e+13 3.94979e+07 14479.2 PRESSAVG: 77700 3.34269e+13 -2.73278e+08 1642.23 -4.69634e+13 7.70911e+07 -1553.22 3.72944e+13 3.9499e+07 14145.6 GPRESSAVG: 77700 3.34269e+13 -2.73278e+08 1638.84 -4.69634e+13 7.70911e+07 -1547.78 3.72944e+13 3.9499e+07 14146.6 ENERGY: 77700 7207.0789 13046.7094 5825.2081 91.7981 -31411.6811 99999999.9999 0.0000 0.0000 8500.9772 99999999.9999 303.5254 99999999.9999 99999999.9999 303.3125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77750 3.34269e+13 -2.73279e+08 1203.22 -4.69634e+13 7.70909e+07 -852.525 3.72944e+13 3.94995e+07 14970.2 GPRESSURE: 77750 3.34269e+13 -2.73279e+08 1147.9 -4.69634e+13 7.7091e+07 -904.299 3.72944e+13 3.94995e+07 14960.2 PRESSAVG: 77750 3.34269e+13 -2.73279e+08 1561.09 -4.69634e+13 7.70915e+07 -891.002 3.72944e+13 3.94992e+07 14163.1 GPRESSAVG: 77750 3.34269e+13 -2.73279e+08 1562.33 -4.69634e+13 7.70915e+07 -893.944 3.72944e+13 3.94993e+07 14159.4 ENERGY: 77750 7166.6143 13133.9494 5853.5596 84.8452 -31388.9856 99999999.9999 0.0000 0.0000 8413.7514 99999999.9999 300.4110 99999999.9999 99999999.9999 301.7991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77800 3.34269e+13 -2.73278e+08 1384.02 -4.69634e+13 7.70904e+07 -1663.91 3.72944e+13 3.94987e+07 14323.5 GPRESSURE: 77800 3.34269e+13 -2.73278e+08 1380.89 -4.69634e+13 7.70905e+07 -1611.46 3.72944e+13 3.94988e+07 14282.5 PRESSAVG: 77800 3.34269e+13 -2.73279e+08 1823.98 -4.69634e+13 7.70913e+07 -1341.37 3.72944e+13 3.94989e+07 14517.2 GPRESSAVG: 77800 3.34269e+13 -2.73279e+08 1823.8 -4.69634e+13 7.70913e+07 -1341.36 3.72944e+13 3.94989e+07 14511.5 ENERGY: 77800 7162.9145 13012.0518 5902.7524 94.6931 -31414.4843 99999999.9999 0.0000 0.0000 8392.4167 99999999.9999 299.6492 99999999.9999 99999999.9999 299.3919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77850 3.34269e+13 -2.73279e+08 1874.21 -4.69634e+13 7.70921e+07 -1690.71 3.72944e+13 3.95e+07 14292.2 GPRESSURE: 77850 3.34269e+13 -2.73279e+08 1887.59 -4.69634e+13 7.70921e+07 -1694.59 3.72944e+13 3.95e+07 14316 PRESSAVG: 77850 3.34269e+13 -2.73279e+08 2149.94 -4.69634e+13 7.70915e+07 -1389.73 3.72944e+13 3.94999e+07 14174.4 GPRESSAVG: 77850 3.34269e+13 -2.73279e+08 2152.81 -4.69634e+13 7.70915e+07 -1391.56 3.72944e+13 3.94999e+07 14173.7 ENERGY: 77850 7157.1912 13028.4580 5796.4405 85.2021 -31397.5316 99999999.9999 0.0000 0.0000 8477.2476 99999999.9999 302.6781 99999999.9999 99999999.9999 299.4911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77900 3.34269e+13 -2.73279e+08 1983.83 -4.69634e+13 7.70922e+07 -1199.79 3.72944e+13 3.94997e+07 14406.8 GPRESSURE: 77900 3.34269e+13 -2.73279e+08 2021.5 -4.69634e+13 7.70923e+07 -1226.61 3.72944e+13 3.94997e+07 14344.2 PRESSAVG: 77900 3.34269e+13 -2.73279e+08 1895.07 -4.69634e+13 7.70917e+07 -1215.01 3.72944e+13 3.94992e+07 14396.9 GPRESSAVG: 77900 3.34269e+13 -2.73279e+08 1895.99 -4.69634e+13 7.70917e+07 -1213.72 3.72944e+13 3.94992e+07 14392.8 ENERGY: 77900 7213.8140 13008.1734 5856.4437 93.4053 -31372.7505 99999999.9999 0.0000 0.0000 8283.5993 99999999.9999 295.7639 99999999.9999 99999999.9999 298.4626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 77950 3.34269e+13 -2.73279e+08 2183.36 -4.69634e+13 7.70918e+07 -1544.63 3.72944e+13 3.94998e+07 13612.4 GPRESSURE: 77950 3.34269e+13 -2.73279e+08 2152.81 -4.69634e+13 7.70918e+07 -1452.62 3.72944e+13 3.94998e+07 13635.6 PRESSAVG: 77950 3.34269e+13 -2.73279e+08 1965.72 -4.69634e+13 7.70913e+07 -978.266 3.72944e+13 3.94994e+07 14118.3 GPRESSAVG: 77950 3.34269e+13 -2.73279e+08 1969.28 -4.69634e+13 7.70913e+07 -978.817 3.72944e+13 3.94994e+07 14110.7 ENERGY: 77950 7180.8744 13017.4063 5833.6585 94.6109 -31394.1589 99999999.9999 0.0000 0.0000 8387.8763 99999999.9999 299.4871 99999999.9999 99999999.9999 297.9497 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78000 3.34269e+13 -2.73279e+08 1788.78 -4.69634e+13 7.70915e+07 -1957.94 3.72944e+13 3.94994e+07 15526.4 GPRESSURE: 78000 3.34269e+13 -2.73279e+08 1791.66 -4.69634e+13 7.70915e+07 -1999.52 3.72944e+13 3.94994e+07 15528.2 PRESSAVG: 78000 3.34269e+13 -2.73279e+08 1839.19 -4.69634e+13 7.70917e+07 -1434.39 3.72944e+13 3.94992e+07 14054.4 GPRESSAVG: 78000 3.34269e+13 -2.73279e+08 1835.64 -4.69634e+13 7.70917e+07 -1433.83 3.72944e+13 3.94992e+07 14055.8 TIMING: 78000 CPU: 2631.49, 0.0331861/step Wall: 2631.49, 0.0331861/step, 1.59478 hours remaining, 70220 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 7179.8612 12963.3097 5821.3874 95.9773 -31363.3488 99999999.9999 0.0000 0.0000 8477.7802 99999999.9999 302.6971 99999999.9999 99999999.9999 299.1569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78050 3.34269e+13 -2.73279e+08 2338.23 -4.69634e+13 7.70903e+07 -1254.11 3.72944e+13 3.94978e+07 14713.9 GPRESSURE: 78050 3.34269e+13 -2.73279e+08 2405.19 -4.69634e+13 7.70902e+07 -1223.48 3.72944e+13 3.94977e+07 14766.3 PRESSAVG: 78050 3.34269e+13 -2.73279e+08 1587.74 -4.69634e+13 7.70913e+07 -1333.75 3.72944e+13 3.9499e+07 14617.1 GPRESSAVG: 78050 3.34269e+13 -2.73279e+08 1589.92 -4.69634e+13 7.70913e+07 -1333.74 3.72944e+13 3.94989e+07 14615 ENERGY: 78050 7256.7120 13050.5486 5804.6466 81.7369 -31378.8683 99999999.9999 0.0000 0.0000 8343.3157 99999999.9999 297.8961 99999999.9999 99999999.9999 299.4001 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78100 3.34269e+13 -2.73279e+08 1716.49 -4.69634e+13 7.7092e+07 -990.475 3.72944e+13 3.95e+07 14503.8 GPRESSURE: 78100 3.34269e+13 -2.73279e+08 1726.17 -4.69634e+13 7.70919e+07 -989.947 3.72944e+13 3.94999e+07 14531.2 PRESSAVG: 78100 3.34269e+13 -2.73278e+08 1971.22 -4.69634e+13 7.70913e+07 -1193.1 3.72944e+13 3.94989e+07 13994 GPRESSAVG: 78100 3.34269e+13 -2.73278e+08 1970.59 -4.69634e+13 7.70913e+07 -1188.04 3.72944e+13 3.94989e+07 13989.3 ENERGY: 78100 7231.7868 13084.0511 5816.4338 80.6776 -31396.1709 99999999.9999 0.0000 0.0000 8370.1228 99999999.9999 298.8532 99999999.9999 99999999.9999 300.4348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78150 3.34269e+13 -2.73278e+08 2721.69 -4.69634e+13 7.70918e+07 -774.993 3.72944e+13 3.94997e+07 14240.6 GPRESSURE: 78150 3.34269e+13 -2.73279e+08 2655.93 -4.69634e+13 7.70918e+07 -861.805 3.72944e+13 3.94997e+07 14343.7 PRESSAVG: 78150 3.34269e+13 -2.73278e+08 1880.82 -4.69634e+13 7.70915e+07 -1442.94 3.72944e+13 3.94994e+07 14300.3 GPRESSAVG: 78150 3.34269e+13 -2.73278e+08 1881.79 -4.69634e+13 7.70915e+07 -1450.53 3.72944e+13 3.94994e+07 14300.5 ENERGY: 78150 7163.2313 12982.4275 5837.6898 94.1045 -31423.5829 99999999.9999 0.0000 0.0000 8430.0328 99999999.9999 300.9923 99999999.9999 99999999.9999 300.1146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78200 3.34269e+13 -2.73278e+08 1853.84 -4.69634e+13 7.70922e+07 -1207.11 3.72944e+13 3.94988e+07 13471.1 GPRESSURE: 78200 3.34269e+13 -2.73278e+08 1884.26 -4.69634e+13 7.70922e+07 -1183.93 3.72944e+13 3.94987e+07 13445.8 PRESSAVG: 78200 3.34269e+13 -2.73279e+08 2050.69 -4.69634e+13 7.70917e+07 -953.17 3.72944e+13 3.94988e+07 14217.2 GPRESSAVG: 78200 3.34269e+13 -2.73279e+08 2049.13 -4.69634e+13 7.70917e+07 -945.538 3.72944e+13 3.94988e+07 14210.8 ENERGY: 78200 7242.2736 13032.2060 5842.7694 89.9598 -31366.3226 99999999.9999 0.0000 0.0000 8317.3045 99999999.9999 296.9674 99999999.9999 99999999.9999 299.4215 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78250 3.34269e+13 -2.73279e+08 2460.27 -4.69634e+13 7.70915e+07 -1849.85 3.72944e+13 3.94987e+07 14280.2 GPRESSURE: 78250 3.34269e+13 -2.73279e+08 2420.96 -4.69634e+13 7.70915e+07 -1852.37 3.72944e+13 3.94988e+07 14365.6 PRESSAVG: 78250 3.34269e+13 -2.73279e+08 2370.71 -4.69634e+13 7.70915e+07 -1452.02 3.72944e+13 3.94995e+07 14186.5 GPRESSAVG: 78250 3.34269e+13 -2.73279e+08 2373.36 -4.69634e+13 7.70915e+07 -1452.81 3.72944e+13 3.94995e+07 14186.2 ENERGY: 78250 7211.2638 13061.9360 5843.6948 86.4089 -31406.9492 99999999.9999 0.0000 0.0000 8346.1439 99999999.9999 297.9971 99999999.9999 99999999.9999 298.6823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78300 3.34269e+13 -2.73279e+08 1237.49 -4.69634e+13 7.70913e+07 -223.028 3.72944e+13 3.94982e+07 14153.5 GPRESSURE: 78300 3.34269e+13 -2.73279e+08 1208.81 -4.69634e+13 7.70913e+07 -273.303 3.72944e+13 3.94981e+07 14150.9 PRESSAVG: 78300 3.34269e+13 -2.73279e+08 1928.28 -4.69634e+13 7.70915e+07 -1271.37 3.72944e+13 3.9499e+07 14655.7 GPRESSAVG: 78300 3.34269e+13 -2.73279e+08 1923.39 -4.69634e+13 7.70915e+07 -1268.52 3.72944e+13 3.9499e+07 14654.7 ENERGY: 78300 7195.0626 13024.9485 5814.4794 90.0413 -31408.3917 99999999.9999 0.0000 0.0000 8329.7820 99999999.9999 297.4129 99999999.9999 99999999.9999 298.6555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78350 3.34269e+13 -2.73279e+08 1875.11 -4.69634e+13 7.70912e+07 -645.414 3.72944e+13 3.94994e+07 14348 GPRESSURE: 78350 3.34269e+13 -2.73279e+08 1915.89 -4.69634e+13 7.70912e+07 -650.177 3.72944e+13 3.94994e+07 14309.1 PRESSAVG: 78350 3.34269e+13 -2.73279e+08 1718.21 -4.69634e+13 7.70916e+07 -1072.1 3.72944e+13 3.94997e+07 14059.6 GPRESSAVG: 78350 3.34269e+13 -2.73279e+08 1717.96 -4.69634e+13 7.70916e+07 -1079.43 3.72944e+13 3.94997e+07 14056.4 ENERGY: 78350 7125.8946 13075.2896 5802.2515 83.0386 -31418.4566 99999999.9999 0.0000 0.0000 8369.7996 99999999.9999 298.8417 99999999.9999 99999999.9999 298.2611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78400 3.34269e+13 -2.73278e+08 2027.46 -4.69634e+13 7.7091e+07 -834.142 3.72944e+13 3.95003e+07 14413.1 GPRESSURE: 78400 3.34269e+13 -2.73278e+08 2060.07 -4.69634e+13 7.7091e+07 -893.623 3.72944e+13 3.95003e+07 14438.5 PRESSAVG: 78400 3.34269e+13 -2.73279e+08 2122.09 -4.69634e+13 7.70916e+07 -1388.13 3.72944e+13 3.94994e+07 14187.4 GPRESSAVG: 78400 3.34269e+13 -2.73279e+08 2124.26 -4.69634e+13 7.70916e+07 -1381.66 3.72944e+13 3.94994e+07 14182.6 ENERGY: 78400 7189.0914 12980.8361 5819.6477 99.2887 -31399.6124 99999999.9999 0.0000 0.0000 8295.4883 99999999.9999 296.1884 99999999.9999 99999999.9999 297.7460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78450 3.34269e+13 -2.73278e+08 2238.3 -4.69634e+13 7.70913e+07 -878.478 3.72944e+13 3.94992e+07 14513.9 GPRESSURE: 78450 3.34269e+13 -2.73278e+08 2205.13 -4.69634e+13 7.70913e+07 -870.761 3.72944e+13 3.94992e+07 14537.6 PRESSAVG: 78450 3.34269e+13 -2.73278e+08 1522.99 -4.69634e+13 7.70916e+07 -978.103 3.72944e+13 3.94994e+07 14101.4 GPRESSAVG: 78450 3.34269e+13 -2.73279e+08 1520.53 -4.69634e+13 7.70916e+07 -980.737 3.72944e+13 3.94994e+07 14100.7 ENERGY: 78450 7213.3116 12905.4443 5830.8367 87.6719 -31411.6974 99999999.9999 0.0000 0.0000 8317.5081 99999999.9999 296.9746 99999999.9999 99999999.9999 296.2137 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78500 3.34269e+13 -2.73277e+08 2681.33 -4.69634e+13 7.70921e+07 -1754.53 3.72944e+13 3.94997e+07 12938.5 GPRESSURE: 78500 3.34269e+13 -2.73277e+08 2721.82 -4.69634e+13 7.70921e+07 -1773.15 3.72944e+13 3.94997e+07 12882.9 PRESSAVG: 78500 3.34269e+13 -2.73278e+08 1891.21 -4.69634e+13 7.70913e+07 -1459.81 3.72944e+13 3.94991e+07 14217.9 GPRESSAVG: 78500 3.34269e+13 -2.73278e+08 1891.17 -4.69634e+13 7.70913e+07 -1459.03 3.72944e+13 3.94991e+07 14211.9 TIMING: 78500 CPU: 2651.72, 0.040465/step Wall: 2651.72, 0.040465/step, 1.93895 hours remaining, 70080 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78500 7249.6473 13027.7958 5799.0930 81.5548 -31430.1162 99999999.9999 0.0000 0.0000 8299.1292 99999999.9999 296.3184 99999999.9999 99999999.9999 295.9926 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78550 3.34269e+13 -2.73278e+08 1473.73 -4.69634e+13 7.7092e+07 -1374.16 3.72944e+13 3.94982e+07 14690.3 GPRESSURE: 78550 3.34269e+13 -2.73278e+08 1502.79 -4.69634e+13 7.7092e+07 -1299.59 3.72944e+13 3.94983e+07 14707.4 PRESSAVG: 78550 3.34269e+13 -2.73279e+08 1995.49 -4.69634e+13 7.70917e+07 -1044.68 3.72944e+13 3.94992e+07 14607.3 GPRESSAVG: 78550 3.34269e+13 -2.73279e+08 1996.84 -4.69634e+13 7.70917e+07 -1047.31 3.72944e+13 3.94992e+07 14601.9 ENERGY: 78550 7182.9188 12956.7371 5869.3841 99.4781 -31420.9315 99999999.9999 0.0000 0.0000 8314.6324 99999999.9999 296.8720 99999999.9999 99999999.9999 297.0314 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78600 3.34269e+13 -2.73279e+08 1951.94 -4.69634e+13 7.70914e+07 -1166.71 3.72944e+13 3.95001e+07 14215 GPRESSURE: 78600 3.34269e+13 -2.73279e+08 2043.03 -4.69634e+13 7.70914e+07 -1131.5 3.72944e+13 3.95001e+07 14238.1 PRESSAVG: 78600 3.34269e+13 -2.73279e+08 2014.21 -4.69634e+13 7.70914e+07 -1601.81 3.72944e+13 3.94992e+07 14352.2 GPRESSAVG: 78600 3.34269e+13 -2.73279e+08 2014.54 -4.69634e+13 7.70914e+07 -1598.97 3.72944e+13 3.94992e+07 14349.9 ENERGY: 78600 7148.1631 12961.2568 5847.7652 95.1759 -31394.4526 99999999.9999 0.0000 0.0000 8352.5736 99999999.9999 298.2266 99999999.9999 99999999.9999 297.0163 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78650 3.34269e+13 -2.73278e+08 2115.8 -4.69634e+13 7.70918e+07 -1422.21 3.72944e+13 3.94987e+07 15086.3 GPRESSURE: 78650 3.34269e+13 -2.73278e+08 2058.55 -4.69634e+13 7.70918e+07 -1416.26 3.72944e+13 3.94986e+07 15089 PRESSAVG: 78650 3.34269e+13 -2.73279e+08 1817.13 -4.69634e+13 7.70911e+07 -1241.44 3.72944e+13 3.94991e+07 14320 GPRESSAVG: 78650 3.34269e+13 -2.73279e+08 1815.69 -4.69634e+13 7.70911e+07 -1245.2 3.72944e+13 3.94991e+07 14314 ENERGY: 78650 7163.2942 12943.7837 5859.6253 84.7251 -31426.4927 99999999.9999 0.0000 0.0000 8374.9728 99999999.9999 299.0264 99999999.9999 99999999.9999 297.0398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78700 3.34269e+13 -2.7328e+08 1141.95 -4.69634e+13 7.70917e+07 -1085.8 3.72944e+13 3.94982e+07 15159.6 GPRESSURE: 78700 3.34269e+13 -2.7328e+08 1120.85 -4.69634e+13 7.70917e+07 -1046.28 3.72944e+13 3.94982e+07 15145.1 PRESSAVG: 78700 3.34269e+13 -2.73279e+08 1943.11 -4.69634e+13 7.70916e+07 -1285.56 3.72944e+13 3.94994e+07 14425.6 GPRESSAVG: 78700 3.34269e+13 -2.73279e+08 1942.85 -4.69634e+13 7.70916e+07 -1284.58 3.72944e+13 3.94994e+07 14422.4 ENERGY: 78700 7177.0867 13000.6876 5856.3622 85.3488 -31403.6713 99999999.9999 0.0000 0.0000 8303.0543 99999999.9999 296.4586 99999999.9999 99999999.9999 296.7966 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78750 3.34269e+13 -2.73278e+08 2456.03 -4.69634e+13 7.7091e+07 -830.081 3.72944e+13 3.94987e+07 13873 GPRESSURE: 78750 3.34269e+13 -2.73278e+08 2502.64 -4.69634e+13 7.7091e+07 -877.976 3.72944e+13 3.94986e+07 13859.3 PRESSAVG: 78750 3.34269e+13 -2.73279e+08 1851.99 -4.69634e+13 7.70916e+07 -1355.93 3.72944e+13 3.94997e+07 14283.5 GPRESSAVG: 78750 3.34269e+13 -2.73279e+08 1855.49 -4.69634e+13 7.70916e+07 -1349.39 3.72944e+13 3.94997e+07 14282.2 ENERGY: 78750 7173.6791 12926.1137 5822.8546 87.3473 -31414.7453 99999999.9999 0.0000 0.0000 8332.6277 99999999.9999 297.5145 99999999.9999 99999999.9999 296.7906 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78800 3.34269e+13 -2.73278e+08 1196.65 -4.69634e+13 7.70916e+07 -613.086 3.72944e+13 3.94981e+07 13503.4 GPRESSURE: 78800 3.34269e+13 -2.73278e+08 1154.31 -4.69634e+13 7.70916e+07 -664.805 3.72944e+13 3.9498e+07 13554.2 PRESSAVG: 78800 3.34269e+13 -2.73278e+08 1969.65 -4.69634e+13 7.70915e+07 -1188.01 3.72944e+13 3.94985e+07 13892.2 GPRESSAVG: 78800 3.34269e+13 -2.73278e+08 1970.7 -4.69634e+13 7.70915e+07 -1193.18 3.72944e+13 3.94985e+07 13888.3 ENERGY: 78800 7185.0728 12941.3612 5809.3046 91.7219 -31423.4258 99999999.9999 0.0000 0.0000 8322.8681 99999999.9999 297.1660 99999999.9999 99999999.9999 295.5031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78850 3.34269e+13 -2.73279e+08 2581.65 -4.69634e+13 7.70909e+07 -1425.79 3.72944e+13 3.95e+07 13541.2 GPRESSURE: 78850 3.34269e+13 -2.73279e+08 2514.18 -4.69634e+13 7.70909e+07 -1411.73 3.72944e+13 3.95e+07 13604.8 PRESSAVG: 78850 3.34269e+13 -2.73279e+08 1611.31 -4.69634e+13 7.70916e+07 -1086.38 3.72944e+13 3.94996e+07 14198.1 GPRESSAVG: 78850 3.34269e+13 -2.73279e+08 1607.34 -4.69634e+13 7.70916e+07 -1087.15 3.72944e+13 3.94996e+07 14200.4 ENERGY: 78850 7202.8140 13028.7508 5799.8105 94.1515 -31433.0235 99999999.9999 0.0000 0.0000 8282.4522 99999999.9999 295.7230 99999999.9999 99999999.9999 296.7191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78900 3.34269e+13 -2.73278e+08 2207.78 -4.69634e+13 7.70915e+07 -1043.57 3.72944e+13 3.94992e+07 14268.8 GPRESSURE: 78900 3.34269e+13 -2.73278e+08 2227.69 -4.69634e+13 7.70915e+07 -1062.68 3.72944e+13 3.94992e+07 14231.4 PRESSAVG: 78900 3.34269e+13 -2.73278e+08 1891.13 -4.69634e+13 7.70916e+07 -1237.61 3.72944e+13 3.94991e+07 14141.9 GPRESSAVG: 78900 3.34269e+13 -2.73278e+08 1888.14 -4.69634e+13 7.70916e+07 -1237.12 3.72944e+13 3.94991e+07 14134.2 ENERGY: 78900 7202.1520 13009.0672 5821.3906 81.4737 -31430.6074 99999999.9999 0.0000 0.0000 8358.4934 99999999.9999 298.4380 99999999.9999 99999999.9999 297.7768 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 78950 3.34269e+13 -2.73279e+08 1435.68 -4.69634e+13 7.70909e+07 -1252.05 3.72944e+13 3.95004e+07 14109.9 GPRESSURE: 78950 3.34269e+13 -2.73279e+08 1453.99 -4.69634e+13 7.70909e+07 -1222.44 3.72944e+13 3.95004e+07 14070.8 PRESSAVG: 78950 3.34269e+13 -2.73279e+08 2178.71 -4.69634e+13 7.70914e+07 -1180.17 3.72944e+13 3.94992e+07 13998.5 GPRESSAVG: 78950 3.34269e+13 -2.73279e+08 2179.68 -4.69634e+13 7.70914e+07 -1179.6 3.72944e+13 3.94992e+07 13992.9 ENERGY: 78950 7242.4006 12930.6430 5840.3292 91.9110 -31405.6208 99999999.9999 0.0000 0.0000 8340.9502 99999999.9999 297.8116 99999999.9999 99999999.9999 297.6098 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79000 3.34269e+13 -2.73279e+08 1848.88 -4.69634e+13 7.70913e+07 -853.275 3.72944e+13 3.94994e+07 14554.6 GPRESSURE: 79000 3.34269e+13 -2.73279e+08 1862.05 -4.69634e+13 7.70913e+07 -785.393 3.72944e+13 3.94994e+07 14533.3 PRESSAVG: 79000 3.34269e+13 -2.73279e+08 1701.41 -4.69634e+13 7.70913e+07 -1397.46 3.72944e+13 3.94997e+07 14559.4 GPRESSAVG: 79000 3.34269e+13 -2.73279e+08 1707.58 -4.69634e+13 7.70913e+07 -1398.57 3.72944e+13 3.94997e+07 14560.6 TIMING: 79000 CPU: 2668.43, 0.0334267/step Wall: 2668.43, 0.0334267/step, 1.59705 hours remaining, 70308 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79000 7205.3915 12984.8310 5836.4364 99.5213 -31420.0650 99999999.9999 0.0000 0.0000 8332.1517 99999999.9999 297.4975 99999999.9999 99999999.9999 297.7481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 PRESSURE: 79050 3.34269e+13 -2.73277e+08 1814.27 -4.69634e+13 7.70909e+07 -756.97 3.72944e+13 3.95003e+07 14512.1 GPRESSURE: 79050 3.34269e+13 -2.73277e+08 1748.94 -4.69634e+13 7.70909e+07 -789.918 3.72944e+13 3.95003e+07 14498.1 PRESSAVG: 79050 3.34269e+13 -2.73278e+08 2221.1 -4.69634e+13 7.70913e+07 -1224.49 3.72944e+13 3.94993e+07 14236.4 GPRESSAVG: 79050 3.34269e+13 -2.73278e+08 2217.33 -4.69634e+13 7.70913e+07 -1227.15 3.72944e+13 3.94992e+07 14227 ENERGY: 79050 7185.7214 13008.9341 5869.5287 96.3686 -31410.4030 99999999.9999 0.0000 0.0000 8233.5800 99999999.9999 293.9780 99999999.9999 99999999.9999 296.9299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79100 3.34269e+13 -2.73278e+08 1753.9 -4.69634e+13 7.70916e+07 -746.173 3.72944e+13 3.9499e+07 14290.5 GPRESSURE: 79100 3.34269e+13 -2.73278e+08 1724.34 -4.69634e+13 7.70917e+07 -715.989 3.72944e+13 3.94988e+07 14259.2 PRESSAVG: 79100 3.34269e+13 -2.73278e+08 1569.49 -4.69634e+13 7.70914e+07 -1275.06 3.72944e+13 3.94996e+07 14102.9 GPRESSAVG: 79100 3.34269e+13 -2.73278e+08 1568.96 -4.69634e+13 7.70914e+07 -1271.1 3.72944e+13 3.94996e+07 14100.7 ENERGY: 79100 7198.2698 12970.0759 5851.0345 90.5094 -31423.6645 99999999.9999 0.0000 0.0000 8327.4639 99999999.9999 297.3301 99999999.9999 99999999.9999 296.8727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79150 3.34269e+13 -2.73278e+08 1593.49 -4.69634e+13 7.70919e+07 -1198.86 3.72944e+13 3.95007e+07 13647 GPRESSURE: 79150 3.34269e+13 -2.73278e+08 1657.92 -4.69634e+13 7.70919e+07 -1232.33 3.72944e+13 3.95007e+07 13655.6 PRESSAVG: 79150 3.34269e+13 -2.73279e+08 1890.58 -4.69634e+13 7.70914e+07 -1285.84 3.72944e+13 3.9499e+07 14220.9 GPRESSAVG: 79150 3.34269e+13 -2.73279e+08 1893.77 -4.69634e+13 7.70914e+07 -1285.71 3.72944e+13 3.9499e+07 14218.3 ENERGY: 79150 7214.5346 13026.7368 5834.4373 94.4564 -31386.0384 99999999.9999 0.0000 0.0000 8387.7034 99999999.9999 299.4809 99999999.9999 99999999.9999 298.3009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79200 3.34269e+13 -2.73278e+08 2343.63 -4.69634e+13 7.70925e+07 -1525.82 3.72944e+13 3.94966e+07 14129.6 GPRESSURE: 79200 3.34269e+13 -2.73278e+08 2365.42 -4.69634e+13 7.70925e+07 -1535.25 3.72944e+13 3.94966e+07 14128.6 PRESSAVG: 79200 3.34269e+13 -2.73278e+08 1954.71 -4.69634e+13 7.70919e+07 -1116.02 3.72944e+13 3.9499e+07 14360 GPRESSAVG: 79200 3.34269e+13 -2.73278e+08 1954.91 -4.69634e+13 7.70919e+07 -1117.95 3.72944e+13 3.9499e+07 14356.5 ENERGY: 79200 7225.1938 12994.7238 5856.4849 104.9044 -31424.7740 99999999.9999 0.0000 0.0000 8330.5074 99999999.9999 297.4388 99999999.9999 99999999.9999 296.6526 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79250 3.34269e+13 -2.73278e+08 2053.45 -4.69634e+13 7.70918e+07 -1275.08 3.72944e+13 3.94983e+07 14245.1 GPRESSURE: 79250 3.34269e+13 -2.73278e+08 2062.58 -4.69634e+13 7.70918e+07 -1227.76 3.72944e+13 3.94983e+07 14266.2 PRESSAVG: 79250 3.34269e+13 -2.73279e+08 2098.91 -4.69634e+13 7.70916e+07 -1382.76 3.72944e+13 3.94993e+07 14281.7 GPRESSAVG: 79250 3.34269e+13 -2.73279e+08 2101.16 -4.69634e+13 7.70916e+07 -1381.17 3.72944e+13 3.94993e+07 14279.3 ENERGY: 79250 7172.1863 13016.6891 5867.9346 114.1139 -31451.0701 99999999.9999 0.0000 0.0000 8421.5327 99999999.9999 300.6888 99999999.9999 99999999.9999 298.7549 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79300 3.34269e+13 -2.73279e+08 2273.46 -4.69634e+13 7.70914e+07 -1174.99 3.72944e+13 3.94989e+07 14300.4 GPRESSURE: 79300 3.34269e+13 -2.73279e+08 2306.02 -4.69634e+13 7.70914e+07 -1090.68 3.72944e+13 3.94988e+07 14301.4 PRESSAVG: 79300 3.34269e+13 -2.73279e+08 1693.81 -4.69634e+13 7.70915e+07 -1151.89 3.72944e+13 3.94992e+07 14147.7 GPRESSAVG: 79300 3.34269e+13 -2.73279e+08 1697.97 -4.69634e+13 7.70915e+07 -1152.36 3.72944e+13 3.94992e+07 14142.3 ENERGY: 79300 7200.4088 13022.8569 5854.0960 88.6908 -31416.8285 99999999.9999 0.0000 0.0000 8404.0777 99999999.9999 300.0656 99999999.9999 99999999.9999 300.0070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79350 3.34269e+13 -2.7328e+08 1709.71 -4.69634e+13 7.70912e+07 -1142.51 3.72944e+13 3.95008e+07 14483.2 GPRESSURE: 79350 3.34269e+13 -2.7328e+08 1725.11 -4.69634e+13 7.70912e+07 -1184.74 3.72944e+13 3.95007e+07 14398.3 PRESSAVG: 79350 3.34269e+13 -2.73279e+08 1793.89 -4.69634e+13 7.70915e+07 -1251.59 3.72944e+13 3.94993e+07 14514.2 GPRESSAVG: 79350 3.34269e+13 -2.73279e+08 1789.18 -4.69634e+13 7.70915e+07 -1248.87 3.72944e+13 3.94993e+07 14508.5 ENERGY: 79350 7177.1136 12967.9335 5886.4578 94.4151 -31384.1164 99999999.9999 0.0000 0.0000 8367.7718 99999999.9999 298.7693 99999999.9999 99999999.9999 299.9391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79400 3.34269e+13 -2.73278e+08 2442.48 -4.69634e+13 7.70917e+07 -1477.76 3.72944e+13 3.94988e+07 14082.4 GPRESSURE: 79400 3.34269e+13 -2.73278e+08 2423.26 -4.69634e+13 7.70917e+07 -1498.31 3.72944e+13 3.94989e+07 14106.4 PRESSAVG: 79400 3.34269e+13 -2.73278e+08 1892.56 -4.69634e+13 7.70918e+07 -1628.04 3.72944e+13 3.94995e+07 14194.8 GPRESSAVG: 79400 3.34269e+13 -2.73278e+08 1895.36 -4.69634e+13 7.70918e+07 -1629.82 3.72944e+13 3.94995e+07 14194.3 ENERGY: 79400 7172.1604 12948.1212 5853.3707 97.4397 -31384.0994 99999999.9999 0.0000 0.0000 8461.9329 99999999.9999 302.1313 99999999.9999 99999999.9999 299.4523 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79450 3.34269e+13 -2.73278e+08 1017.08 -4.69634e+13 7.70915e+07 -1245.85 3.72944e+13 3.94991e+07 15052.3 GPRESSURE: 79450 3.34269e+13 -2.73278e+08 1023.37 -4.69634e+13 7.70916e+07 -1330.86 3.72944e+13 3.9499e+07 14931.9 PRESSAVG: 79450 3.34269e+13 -2.73278e+08 2032.9 -4.69634e+13 7.70915e+07 -1305.45 3.72944e+13 3.94995e+07 14069.1 GPRESSAVG: 79450 3.34269e+13 -2.73278e+08 2028.03 -4.69634e+13 7.70915e+07 -1305.37 3.72944e+13 3.94995e+07 14063.4 ENERGY: 79450 7210.6266 13042.7775 5880.2281 87.0590 -31377.3002 99999999.9999 0.0000 0.0000 8297.1425 99999999.9999 296.2475 99999999.9999 99999999.9999 298.4746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79500 3.34269e+13 -2.73279e+08 2145.42 -4.69634e+13 7.70924e+07 -1284.88 3.72944e+13 3.94999e+07 14205.6 GPRESSURE: 79500 3.34269e+13 -2.73279e+08 2136.6 -4.69634e+13 7.70924e+07 -1327.45 3.72944e+13 3.94999e+07 14207.2 PRESSAVG: 79500 3.34269e+13 -2.73278e+08 1829.43 -4.69634e+13 7.70912e+07 -1041.98 3.72944e+13 3.94991e+07 14531.3 GPRESSAVG: 79500 3.34269e+13 -2.73278e+08 1833.66 -4.69634e+13 7.70912e+07 -1041.14 3.72944e+13 3.94991e+07 14529 TIMING: 79500 CPU: 2685.11, 0.0333469/step Wall: 2685.11, 0.0333469/step, 1.58861 hours remaining, 70069 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79500 7254.6058 13078.0509 5849.0655 95.4208 -31411.2100 99999999.9999 0.0000 0.0000 8334.6439 99999999.9999 297.5865 99999999.9999 99999999.9999 299.4298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79550 3.34269e+13 -2.73279e+08 1782.03 -4.69634e+13 7.70921e+07 -1334.25 3.72944e+13 3.95e+07 14211.4 GPRESSURE: 79550 3.34269e+13 -2.73279e+08 1784.25 -4.69634e+13 7.70922e+07 -1298.9 3.72944e+13 3.95e+07 14177.8 PRESSAVG: 79550 3.34269e+13 -2.73278e+08 1965.25 -4.69634e+13 7.70914e+07 -1346.92 3.72944e+13 3.9499e+07 14440.2 GPRESSAVG: 79550 3.34269e+13 -2.73278e+08 1965.58 -4.69634e+13 7.70914e+07 -1345.69 3.72944e+13 3.9499e+07 14435.6 ENERGY: 79550 7203.9215 13059.2695 5859.5505 90.0345 -31375.4265 99999999.9999 0.0000 0.0000 8371.4106 99999999.9999 298.8992 99999999.9999 99999999.9999 299.5835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79600 3.34269e+13 -2.73279e+08 2131.86 -4.69634e+13 7.70915e+07 -1390.7 3.72944e+13 3.94983e+07 13792.2 GPRESSURE: 79600 3.34269e+13 -2.73279e+08 2161.83 -4.69634e+13 7.70915e+07 -1382.92 3.72944e+13 3.94983e+07 13826 PRESSAVG: 79600 3.34269e+13 -2.73279e+08 1983.99 -4.69634e+13 7.70914e+07 -1283.35 3.72944e+13 3.94993e+07 14391.4 GPRESSAVG: 79600 3.34269e+13 -2.73279e+08 1975.95 -4.69634e+13 7.70914e+07 -1282.02 3.72944e+13 3.94993e+07 14389 ENERGY: 79600 7240.2272 12978.5130 5859.3496 96.5258 -31410.2606 99999999.9999 0.0000 0.0000 8359.9951 99999999.9999 298.4916 99999999.9999 99999999.9999 299.3154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79650 3.34269e+13 -2.73279e+08 2088.99 -4.69634e+13 7.70918e+07 -976.271 3.72944e+13 3.94994e+07 13422 GPRESSURE: 79650 3.34269e+13 -2.73279e+08 2140.17 -4.69634e+13 7.70918e+07 -988.014 3.72944e+13 3.94995e+07 13495.1 PRESSAVG: 79650 3.34269e+13 -2.73279e+08 2125.78 -4.69634e+13 7.70917e+07 -1173.48 3.72944e+13 3.94994e+07 14076.5 GPRESSAVG: 79650 3.34269e+13 -2.73279e+08 2131.84 -4.69634e+13 7.70916e+07 -1173.8 3.72944e+13 3.94994e+07 14078.9 ENERGY: 79650 7258.4297 13075.7996 5839.3368 92.6017 -31424.1341 99999999.9999 0.0000 0.0000 8286.4364 99999999.9999 295.8652 99999999.9999 99999999.9999 299.2498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79700 3.34269e+13 -2.73279e+08 1816.21 -4.69634e+13 7.70906e+07 -1591.23 3.72944e+13 3.94988e+07 15076.9 GPRESSURE: 79700 3.34269e+13 -2.73279e+08 1774.71 -4.69634e+13 7.70906e+07 -1573.16 3.72944e+13 3.94989e+07 15119.9 PRESSAVG: 79700 3.34269e+13 -2.73278e+08 1844.21 -4.69634e+13 7.70917e+07 -1426.33 3.72944e+13 3.94997e+07 14110 GPRESSAVG: 79700 3.34269e+13 -2.73278e+08 1846.46 -4.69634e+13 7.70917e+07 -1424.69 3.72944e+13 3.94997e+07 14102.3 ENERGY: 79700 7246.1981 13032.5426 5862.8808 92.6080 -31419.9952 99999999.9999 0.0000 0.0000 8310.2363 99999999.9999 296.7150 99999999.9999 99999999.9999 299.4202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79750 3.34269e+13 -2.73278e+08 1367.49 -4.69634e+13 7.7091e+07 -1030.53 3.72944e+13 3.94981e+07 14048.7 GPRESSURE: 79750 3.34269e+13 -2.73278e+08 1440.22 -4.69634e+13 7.7091e+07 -1044.01 3.72944e+13 3.9498e+07 14110.3 PRESSAVG: 79750 3.34269e+13 -2.73279e+08 1863.65 -4.69634e+13 7.70917e+07 -1017.84 3.72944e+13 3.94993e+07 14332.5 GPRESSAVG: 79750 3.34269e+13 -2.73279e+08 1863.83 -4.69634e+13 7.70916e+07 -1021.84 3.72944e+13 3.94993e+07 14331.5 ENERGY: 79750 7191.6224 12938.2946 5851.7532 78.0867 -31405.7345 99999999.9999 0.0000 0.0000 8478.8034 99999999.9999 302.7336 99999999.9999 99999999.9999 298.8933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79800 3.34269e+13 -2.73279e+08 1098.45 -4.69634e+13 7.70911e+07 -711.482 3.72944e+13 3.94989e+07 14441.3 GPRESSURE: 79800 3.34269e+13 -2.73279e+08 1046.87 -4.69634e+13 7.70911e+07 -721.417 3.72944e+13 3.94989e+07 14379.9 PRESSAVG: 79800 3.34269e+13 -2.73279e+08 1847.3 -4.69634e+13 7.70911e+07 -1493.22 3.72944e+13 3.94991e+07 14235.8 GPRESSAVG: 79800 3.34269e+13 -2.73279e+08 1848.58 -4.69634e+13 7.70911e+07 -1491.32 3.72944e+13 3.94991e+07 14235.5 ENERGY: 79800 7197.1955 13054.7716 5819.9001 81.1922 -31384.3330 99999999.9999 0.0000 0.0000 8389.9835 99999999.9999 299.5624 99999999.9999 99999999.9999 298.6709 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79850 3.34269e+13 -2.73279e+08 2273.99 -4.69634e+13 7.70928e+07 -929.887 3.72944e+13 3.95e+07 14623.4 GPRESSURE: 79850 3.34269e+13 -2.73279e+08 2269.5 -4.69634e+13 7.70929e+07 -919.497 3.72944e+13 3.95e+07 14600.5 PRESSAVG: 79850 3.34269e+13 -2.73279e+08 1969.99 -4.69634e+13 7.70917e+07 -1438.87 3.72944e+13 3.94997e+07 14463 GPRESSAVG: 79850 3.34269e+13 -2.73279e+08 1966.95 -4.69634e+13 7.70917e+07 -1438.51 3.72944e+13 3.94997e+07 14453.6 ENERGY: 79850 7183.8083 12979.3186 5824.3557 96.4946 -31400.3743 99999999.9999 0.0000 0.0000 8360.2151 99999999.9999 298.4995 99999999.9999 99999999.9999 297.9581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79900 3.34269e+13 -2.73279e+08 2196.74 -4.69634e+13 7.70911e+07 -1854.74 3.72944e+13 3.94992e+07 14299.5 GPRESSURE: 79900 3.34269e+13 -2.73279e+08 2271.33 -4.69634e+13 7.70911e+07 -1854.79 3.72944e+13 3.94992e+07 14340.4 PRESSAVG: 79900 3.34269e+13 -2.73279e+08 1958.75 -4.69634e+13 7.70915e+07 -1033.97 3.72944e+13 3.94992e+07 14443.1 GPRESSAVG: 79900 3.34269e+13 -2.73279e+08 1963.67 -4.69634e+13 7.70915e+07 -1034.9 3.72944e+13 3.94992e+07 14443.9 ENERGY: 79900 7197.1258 13059.1503 5836.6502 93.7176 -31421.5910 99999999.9999 0.0000 0.0000 8331.5715 99999999.9999 297.4768 99999999.9999 99999999.9999 297.3932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 79950 3.34269e+13 -2.73278e+08 2159.71 -4.69634e+13 7.70923e+07 -1017.29 3.72944e+13 3.94992e+07 13915.7 GPRESSURE: 79950 3.34269e+13 -2.73278e+08 2108.79 -4.69634e+13 7.70921e+07 -1052.84 3.72944e+13 3.94991e+07 13936.2 PRESSAVG: 79950 3.34269e+13 -2.73278e+08 1828.14 -4.69634e+13 7.70915e+07 -1405.67 3.72944e+13 3.94994e+07 14285.3 GPRESSAVG: 79950 3.34269e+13 -2.73278e+08 1828.77 -4.69634e+13 7.70915e+07 -1407.65 3.72944e+13 3.94994e+07 14276.1 ENERGY: 79950 7184.8776 13100.8024 5798.4693 91.5607 -31375.1691 99999999.9999 0.0000 0.0000 8312.0951 99999999.9999 296.7814 99999999.9999 99999999.9999 297.4651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80000 3.34269e+13 -2.73278e+08 1333.03 -4.69634e+13 7.70918e+07 -1819.91 3.72944e+13 3.95006e+07 13321.2 GPRESSURE: 80000 3.34269e+13 -2.73278e+08 1310.01 -4.69634e+13 7.70918e+07 -1860.23 3.72944e+13 3.95006e+07 13364.8 PRESSAVG: 80000 3.34269e+13 -2.73278e+08 1869.21 -4.69634e+13 7.70914e+07 -1287.3 3.72944e+13 3.94993e+07 14023.3 GPRESSAVG: 80000 3.34269e+13 -2.73278e+08 1871.58 -4.69634e+13 7.70914e+07 -1287.56 3.72944e+13 3.94993e+07 14020.8 TIMING: 80000 CPU: 2701.78, 0.0333478/step Wall: 2701.78, 0.0333478/step, 1.58402 hours remaining, 70186 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 7188.9627 13025.1556 5823.7276 97.6091 -31401.3574 99999999.9999 0.0000 0.0000 8318.0162 99999999.9999 296.9928 99999999.9999 99999999.9999 297.9470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 PRESSURE: 80050 3.34269e+13 -2.73278e+08 1581.81 -4.69634e+13 7.70913e+07 -1605.28 3.72944e+13 3.95007e+07 13837.1 GPRESSURE: 80050 3.34269e+13 -2.73278e+08 1500.59 -4.69634e+13 7.70913e+07 -1597.45 3.72944e+13 3.95008e+07 13914.8 PRESSAVG: 80050 3.34269e+13 -2.73279e+08 1881.67 -4.69634e+13 7.70913e+07 -1348.49 3.72944e+13 3.94995e+07 14435.8 GPRESSAVG: 80050 3.34269e+13 -2.73279e+08 1877.09 -4.69634e+13 7.70913e+07 -1344.61 3.72944e+13 3.94995e+07 14433.8 ENERGY: 80050 7186.4826 13035.4095 5815.9809 96.2599 -31366.4355 99999999.9999 0.0000 0.0000 8348.6307 99999999.9999 298.0859 99999999.9999 99999999.9999 298.3733 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80100 3.34269e+13 -2.73279e+08 2924.51 -4.69634e+13 7.70919e+07 -1289.9 3.72944e+13 3.94983e+07 15056.9 GPRESSURE: 80100 3.34269e+13 -2.73279e+08 2882.63 -4.69634e+13 7.70919e+07 -1191.26 3.72944e+13 3.94983e+07 15035.9 PRESSAVG: 80100 3.34269e+13 -2.73279e+08 2084.91 -4.69634e+13 7.70915e+07 -1164.09 3.72944e+13 3.94992e+07 14229.3 GPRESSAVG: 80100 3.34269e+13 -2.73279e+08 2085 -4.69634e+13 7.70915e+07 -1163.87 3.72944e+13 3.94992e+07 14228 ENERGY: 80100 7162.5213 13030.0797 5820.9248 96.7984 -31423.1208 99999999.9999 0.0000 0.0000 8366.7669 99999999.9999 298.7334 99999999.9999 99999999.9999 298.8026 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80150 3.34269e+13 -2.73278e+08 1313.41 -4.69634e+13 7.70907e+07 -1472.45 3.72944e+13 3.94996e+07 14064.4 GPRESSURE: 80150 3.34269e+13 -2.73278e+08 1347.78 -4.69634e+13 7.70907e+07 -1534.14 3.72944e+13 3.94996e+07 14030.1 PRESSAVG: 80150 3.34269e+13 -2.73279e+08 1767.36 -4.69634e+13 7.70914e+07 -1188.22 3.72944e+13 3.9499e+07 14153.5 GPRESSAVG: 80150 3.34269e+13 -2.73279e+08 1771.36 -4.69634e+13 7.70914e+07 -1190.01 3.72944e+13 3.9499e+07 14145.7 ENERGY: 80150 7196.4531 13040.4257 5836.8785 98.0487 -31400.4431 99999999.9999 0.0000 0.0000 8290.1677 99999999.9999 295.9985 99999999.9999 99999999.9999 298.5453 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80200 3.34269e+13 -2.73279e+08 1547.57 -4.69634e+13 7.70921e+07 -908.21 3.72944e+13 3.94983e+07 13577.6 GPRESSURE: 80200 3.34269e+13 -2.73279e+08 1476.3 -4.69634e+13 7.70921e+07 -881.644 3.72944e+13 3.94983e+07 13527 PRESSAVG: 80200 3.34269e+13 -2.73279e+08 1690.99 -4.69634e+13 7.70913e+07 -1477.89 3.72944e+13 3.95e+07 14221.8 GPRESSAVG: 80200 3.34269e+13 -2.73279e+08 1685.76 -4.69634e+13 7.70913e+07 -1477.56 3.72944e+13 3.95e+07 14219.1 ENERGY: 80200 7171.1714 13022.6477 5841.1262 82.2960 -31387.3325 99999999.9999 0.0000 0.0000 8411.9932 99999999.9999 300.3482 99999999.9999 99999999.9999 299.2707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80250 3.34269e+13 -2.73279e+08 1539.16 -4.69634e+13 7.70919e+07 -830.934 3.72944e+13 3.94998e+07 16060 GPRESSURE: 80250 3.34269e+13 -2.73279e+08 1521.62 -4.69634e+13 7.70919e+07 -805.878 3.72944e+13 3.94999e+07 16086.2 PRESSAVG: 80250 3.34269e+13 -2.73279e+08 2050.48 -4.69634e+13 7.70913e+07 -1150.14 3.72944e+13 3.94993e+07 14434.7 GPRESSAVG: 80250 3.34269e+13 -2.73279e+08 2054.58 -4.69634e+13 7.70913e+07 -1148.94 3.72944e+13 3.94993e+07 14432.8 ENERGY: 80250 7233.7156 13114.9693 5835.1269 91.3893 -31371.9502 99999999.9999 0.0000 0.0000 8382.2965 99999999.9999 299.2879 99999999.9999 99999999.9999 300.2706 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80300 3.34269e+13 -2.73279e+08 1966.15 -4.69634e+13 7.70925e+07 -1280.6 3.72944e+13 3.95003e+07 14367.6 GPRESSURE: 80300 3.34269e+13 -2.73279e+08 1962.76 -4.69634e+13 7.70925e+07 -1240.62 3.72944e+13 3.95001e+07 14426.5 PRESSAVG: 80300 3.34269e+13 -2.73279e+08 2046.39 -4.69634e+13 7.70915e+07 -1179.43 3.72944e+13 3.9499e+07 14301.1 GPRESSAVG: 80300 3.34269e+13 -2.73279e+08 2044.54 -4.69634e+13 7.70915e+07 -1180.58 3.72944e+13 3.9499e+07 14295.9 ENERGY: 80300 7219.3030 12978.0249 5814.6788 83.2369 -31383.8642 99999999.9999 0.0000 0.0000 8447.5035 99999999.9999 301.6161 99999999.9999 99999999.9999 301.1532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80350 3.34269e+13 -2.73279e+08 1562 -4.69634e+13 7.70909e+07 -1084.06 3.72944e+13 3.94984e+07 12896.2 GPRESSURE: 80350 3.34269e+13 -2.73279e+08 1596.89 -4.69634e+13 7.70909e+07 -1099.5 3.72944e+13 3.94983e+07 12975.8 PRESSAVG: 80350 3.34269e+13 -2.73278e+08 1920.2 -4.69634e+13 7.70917e+07 -1261.76 3.72944e+13 3.94991e+07 14151.7 GPRESSAVG: 80350 3.34269e+13 -2.73278e+08 1919.73 -4.69634e+13 7.70917e+07 -1258.1 3.72944e+13 3.94991e+07 14152.4 ENERGY: 80350 7209.8328 12972.7388 5837.4927 88.3351 -31368.7800 99999999.9999 0.0000 0.0000 8478.6641 99999999.9999 302.7287 99999999.9999 99999999.9999 301.6930 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2741.11 LOAD: AVG 2.99578 MAX 3.20318 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.964892 LDB: TIME 2741.11 LOAD: AVG 2.99578 MAX 3.04642 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.964892 PRESSURE: 80400 3.34269e+13 -2.73278e+08 2017.35 -4.69634e+13 7.70921e+07 -885.425 3.72944e+13 3.94993e+07 15039.8 GPRESSURE: 80400 3.34269e+13 -2.73278e+08 2013.06 -4.69634e+13 7.70921e+07 -896.966 3.72944e+13 3.94993e+07 15066.3 PRESSAVG: 80400 3.34269e+13 -2.73279e+08 2166.82 -4.69634e+13 7.70915e+07 -1249.56 3.72944e+13 3.9499e+07 14544.1 GPRESSAVG: 80400 3.34269e+13 -2.73279e+08 2166.13 -4.69634e+13 7.70915e+07 -1251.07 3.72944e+13 3.9499e+07 14537.9 ENERGY: 80400 7137.8198 12980.2265 5838.8210 94.7258 -31385.4640 99999999.9999 0.0000 0.0000 8498.0547 99999999.9999 303.4210 99999999.9999 99999999.9999 301.6979 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80450 3.34269e+13 -2.73278e+08 2381.47 -4.69634e+13 7.70915e+07 -1803.29 3.72944e+13 3.94977e+07 15105 GPRESSURE: 80450 3.34269e+13 -2.73278e+08 2420.93 -4.69634e+13 7.70915e+07 -1790.91 3.72944e+13 3.94977e+07 15070.5 PRESSAVG: 80450 3.34269e+13 -2.73279e+08 1846.05 -4.69634e+13 7.70916e+07 -1255.82 3.72944e+13 3.9499e+07 13847.4 GPRESSAVG: 80450 3.34269e+13 -2.73279e+08 1850.3 -4.69634e+13 7.70916e+07 -1250.96 3.72944e+13 3.9499e+07 13845.3 ENERGY: 80450 7201.7917 13106.0778 5862.2516 91.3070 -31404.9112 99999999.9999 0.0000 0.0000 8303.2942 99999999.9999 296.4671 99999999.9999 99999999.9999 301.0031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80500 3.34269e+13 -2.73278e+08 1545.94 -4.69634e+13 7.70917e+07 -1426.42 3.72944e+13 3.95005e+07 14450.5 GPRESSURE: 80500 3.34269e+13 -2.73278e+08 1542.44 -4.69634e+13 7.70918e+07 -1450.95 3.72944e+13 3.95005e+07 14452.5 PRESSAVG: 80500 3.34269e+13 -2.73279e+08 1995.45 -4.69634e+13 7.70917e+07 -1494.5 3.72944e+13 3.94992e+07 14274.8 GPRESSAVG: 80500 3.34269e+13 -2.73279e+08 1995.25 -4.69634e+13 7.70917e+07 -1499.52 3.72944e+13 3.94992e+07 14270.9 TIMING: 80500 CPU: 2718.47, 0.0333836/step Wall: 2718.47, 0.0333836/step, 1.58108 hours remaining, 70332 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80500 7171.5275 13063.6595 5813.3566 91.6353 -31377.9416 99999999.9999 0.0000 0.0000 8423.4082 99999999.9999 300.7558 99999999.9999 99999999.9999 300.4015 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80550 3.34269e+13 -2.73279e+08 1715.22 -4.69634e+13 7.7092e+07 -643.477 3.72944e+13 3.94991e+07 15626.9 GPRESSURE: 80550 3.34269e+13 -2.73279e+08 1768.3 -4.69634e+13 7.7092e+07 -694.221 3.72944e+13 3.94992e+07 15635.6 PRESSAVG: 80550 3.34269e+13 -2.73279e+08 2023.35 -4.69634e+13 7.70917e+07 -1148.29 3.72944e+13 3.94993e+07 14048.9 GPRESSAVG: 80550 3.34269e+13 -2.73279e+08 2023.04 -4.69634e+13 7.70917e+07 -1151.94 3.72944e+13 3.94993e+07 14044.8 ENERGY: 80550 7222.6265 13016.8209 5823.9718 85.8219 -31386.2361 99999999.9999 0.0000 0.0000 8413.5785 99999999.9999 300.4048 99999999.9999 99999999.9999 299.4070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80600 3.34269e+13 -2.73278e+08 2300.18 -4.69634e+13 7.70913e+07 -913.806 3.72944e+13 3.94981e+07 14242.8 GPRESSURE: 80600 3.34269e+13 -2.73278e+08 2307.21 -4.69634e+13 7.70913e+07 -901.812 3.72944e+13 3.94982e+07 14186.9 PRESSAVG: 80600 3.34269e+13 -2.73279e+08 1965.52 -4.69634e+13 7.70916e+07 -1098.08 3.72944e+13 3.94992e+07 14489.9 GPRESSAVG: 80600 3.34269e+13 -2.73279e+08 1965.6 -4.69634e+13 7.70916e+07 -1092.83 3.72944e+13 3.94992e+07 14487 ENERGY: 80600 7189.2985 13068.6420 5824.1105 88.5936 -31368.1110 99999999.9999 0.0000 0.0000 8370.2781 99999999.9999 298.8588 99999999.9999 99999999.9999 300.1390 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80650 3.34269e+13 -2.73279e+08 1696.51 -4.69634e+13 7.7091e+07 -1711.61 3.72944e+13 3.95006e+07 13852.7 GPRESSURE: 80650 3.34269e+13 -2.73279e+08 1695.07 -4.69634e+13 7.7091e+07 -1735.06 3.72944e+13 3.95006e+07 13839.4 PRESSAVG: 80650 3.34269e+13 -2.73279e+08 1966.74 -4.69634e+13 7.70911e+07 -1561.83 3.72944e+13 3.94993e+07 14304.4 GPRESSAVG: 80650 3.34269e+13 -2.73279e+08 1965.36 -4.69634e+13 7.70911e+07 -1568.36 3.72944e+13 3.94993e+07 14298.5 ENERGY: 80650 7230.0220 12946.9735 5856.6115 92.5439 -31424.9630 99999999.9999 0.0000 0.0000 8427.4340 99999999.9999 300.8995 99999999.9999 99999999.9999 300.1344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80700 3.34269e+13 -2.73279e+08 1822.82 -4.69634e+13 7.70921e+07 -715.397 3.72944e+13 3.94992e+07 14028.1 GPRESSURE: 80700 3.34269e+13 -2.73279e+08 1789.57 -4.69634e+13 7.70921e+07 -713.167 3.72944e+13 3.94992e+07 14012.5 PRESSAVG: 80700 3.34269e+13 -2.73279e+08 1723.5 -4.69634e+13 7.70913e+07 -1300.23 3.72944e+13 3.94996e+07 14447.5 GPRESSAVG: 80700 3.34269e+13 -2.73279e+08 1720.85 -4.69634e+13 7.70913e+07 -1298.79 3.72944e+13 3.94996e+07 14443.3 ENERGY: 80700 7173.3504 13136.9464 5856.3877 91.2204 -31399.8494 99999999.9999 0.0000 0.0000 8309.6671 99999999.9999 296.6947 99999999.9999 99999999.9999 299.7355 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80750 3.34269e+13 -2.73278e+08 1762.24 -4.69634e+13 7.70913e+07 -1223.51 3.72944e+13 3.94984e+07 15740.8 GPRESSURE: 80750 3.34269e+13 -2.73278e+08 1774.99 -4.69634e+13 7.70913e+07 -1227.46 3.72944e+13 3.94984e+07 15750.2 PRESSAVG: 80750 3.34269e+13 -2.73278e+08 1850.68 -4.69634e+13 7.70916e+07 -1035.69 3.72944e+13 3.94989e+07 13973.9 GPRESSAVG: 80750 3.34269e+13 -2.73278e+08 1853.64 -4.69634e+13 7.70916e+07 -1036.93 3.72944e+13 3.94989e+07 13972.8 ENERGY: 80750 7167.8065 13101.5860 5816.0960 97.2904 -31406.4726 99999999.9999 0.0000 0.0000 8335.0392 99999999.9999 297.6006 99999999.9999 99999999.9999 299.0628 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80800 3.34269e+13 -2.73279e+08 2076.8 -4.69634e+13 7.70923e+07 -1055.98 3.72944e+13 3.95001e+07 13802.8 GPRESSURE: 80800 3.34269e+13 -2.73279e+08 2099.46 -4.69634e+13 7.70924e+07 -1108.75 3.72944e+13 3.95e+07 13710.9 PRESSAVG: 80800 3.34269e+13 -2.73278e+08 1711.53 -4.69634e+13 7.70914e+07 -1170.78 3.72944e+13 3.94992e+07 14520.7 GPRESSAVG: 80800 3.34269e+13 -2.73278e+08 1707.98 -4.69634e+13 7.70914e+07 -1173.51 3.72944e+13 3.94992e+07 14514.5 ENERGY: 80800 7140.8372 13024.3108 5840.6264 81.3681 -31376.3298 99999999.9999 0.0000 0.0000 8466.2008 99999999.9999 302.2837 99999999.9999 99999999.9999 299.6328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80850 3.34269e+13 -2.73278e+08 1993.88 -4.69634e+13 7.70928e+07 -1230.7 3.72944e+13 3.95012e+07 13135.9 GPRESSURE: 80850 3.34269e+13 -2.73278e+08 2028.38 -4.69634e+13 7.70927e+07 -1280.85 3.72944e+13 3.95011e+07 13192.5 PRESSAVG: 80850 3.34269e+13 -2.73278e+08 2095.57 -4.69634e+13 7.70919e+07 -1312.59 3.72944e+13 3.94999e+07 14054.7 GPRESSAVG: 80850 3.34269e+13 -2.73278e+08 2096.28 -4.69634e+13 7.70919e+07 -1310.18 3.72944e+13 3.94999e+07 14052.9 ENERGY: 80850 7197.1159 12962.1785 5830.6959 100.4691 -31389.0117 99999999.9999 0.0000 0.0000 8468.7114 99999999.9999 302.3733 99999999.9999 99999999.9999 299.1969 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80900 3.34269e+13 -2.73279e+08 1943.76 -4.69634e+13 7.70917e+07 -1398.16 3.72944e+13 3.94985e+07 14005 GPRESSURE: 80900 3.34269e+13 -2.73279e+08 2004.51 -4.69634e+13 7.70916e+07 -1433.89 3.72944e+13 3.94984e+07 14077.5 PRESSAVG: 80900 3.34269e+13 -2.73278e+08 1729.15 -4.69634e+13 7.70913e+07 -1319.99 3.72944e+13 3.94995e+07 14283 GPRESSAVG: 80900 3.34269e+13 -2.73278e+08 1728.66 -4.69634e+13 7.70913e+07 -1316.22 3.72944e+13 3.94995e+07 14282.7 ENERGY: 80900 7207.6431 13027.7950 5823.6003 84.9107 -31389.9567 99999999.9999 0.0000 0.0000 8377.5245 99999999.9999 299.1175 99999999.9999 99999999.9999 300.5322 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 80950 3.34269e+13 -2.73279e+08 1771.54 -4.69634e+13 7.70915e+07 -420.592 3.72944e+13 3.94995e+07 14329 GPRESSURE: 80950 3.34269e+13 -2.73279e+08 1810.04 -4.69634e+13 7.70915e+07 -413.899 3.72944e+13 3.94994e+07 14317 PRESSAVG: 80950 3.34269e+13 -2.73279e+08 1764.64 -4.69634e+13 7.70913e+07 -1255.32 3.72944e+13 3.94988e+07 14510.9 GPRESSAVG: 80950 3.34269e+13 -2.73279e+08 1763.72 -4.69634e+13 7.70913e+07 -1259.48 3.72944e+13 3.94988e+07 14505.4 ENERGY: 80950 7201.3486 13175.9867 5802.8041 88.6715 -31402.5044 99999999.9999 0.0000 0.0000 8364.5508 99999999.9999 298.6543 99999999.9999 99999999.9999 300.6003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81000 3.34269e+13 -2.73279e+08 2169.57 -4.69634e+13 7.70921e+07 -1615.05 3.72944e+13 3.94996e+07 14041.2 GPRESSURE: 81000 3.34269e+13 -2.73279e+08 2151.54 -4.69634e+13 7.70921e+07 -1665.79 3.72944e+13 3.94996e+07 14036.4 PRESSAVG: 81000 3.34269e+13 -2.73279e+08 1838.46 -4.69634e+13 7.70915e+07 -1112.53 3.72944e+13 3.94995e+07 14237.1 GPRESSAVG: 81000 3.34269e+13 -2.73279e+08 1840.69 -4.69634e+13 7.70915e+07 -1111.49 3.72944e+13 3.94995e+07 14234.2 TIMING: 81000 CPU: 2735.02, 0.0331031/step Wall: 2735.02, 0.0331031/step, 1.5632 hours remaining, 70235 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81000 7182.1991 13073.0081 5815.7267 90.1434 -31383.7767 99999999.9999 0.0000 0.0000 8390.5436 99999999.9999 299.5823 99999999.9999 99999999.9999 300.8624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81050 3.34269e+13 -2.73279e+08 1608.07 -4.69634e+13 7.70923e+07 -1755.44 3.72944e+13 3.94978e+07 14169.9 GPRESSURE: 81050 3.34269e+13 -2.73279e+08 1599 -4.69634e+13 7.70922e+07 -1728.59 3.72944e+13 3.94977e+07 14113.4 PRESSAVG: 81050 3.34269e+13 -2.73279e+08 1838.39 -4.69634e+13 7.70915e+07 -1346.74 3.72944e+13 3.94993e+07 14053.4 GPRESSAVG: 81050 3.34269e+13 -2.73279e+08 1835.85 -4.69634e+13 7.70915e+07 -1346.53 3.72944e+13 3.94993e+07 14050.9 ENERGY: 81050 7207.3533 13021.5844 5836.9059 90.2982 -31385.9656 99999999.9999 0.0000 0.0000 8442.9964 99999999.9999 301.4552 99999999.9999 99999999.9999 300.0525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81100 3.34269e+13 -2.73278e+08 1939.03 -4.69634e+13 7.70911e+07 -995.256 3.72944e+13 3.9499e+07 14278.5 GPRESSURE: 81100 3.34269e+13 -2.73278e+08 1912.78 -4.69634e+13 7.70911e+07 -1036.88 3.72944e+13 3.94992e+07 14275.7 PRESSAVG: 81100 3.34269e+13 -2.73279e+08 1824.56 -4.69634e+13 7.70915e+07 -1287.85 3.72944e+13 3.94991e+07 14194.8 GPRESSAVG: 81100 3.34269e+13 -2.73279e+08 1821.09 -4.69634e+13 7.70915e+07 -1291.58 3.72944e+13 3.94991e+07 14188.3 ENERGY: 81100 7197.9866 12941.4407 5801.8759 99.2864 -31379.8999 99999999.9999 0.0000 0.0000 8417.3218 99999999.9999 300.5385 99999999.9999 99999999.9999 298.8848 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81150 3.34269e+13 -2.73279e+08 1634.29 -4.69634e+13 7.70909e+07 -1332.85 3.72944e+13 3.95001e+07 14672.1 GPRESSURE: 81150 3.34269e+13 -2.73279e+08 1587.79 -4.69634e+13 7.70909e+07 -1370.03 3.72944e+13 3.95002e+07 14739 PRESSAVG: 81150 3.34269e+13 -2.73279e+08 2117.5 -4.69634e+13 7.70917e+07 -982.078 3.72944e+13 3.95e+07 14208.7 GPRESSAVG: 81150 3.34269e+13 -2.73279e+08 2120.43 -4.69634e+13 7.70917e+07 -981.836 3.72944e+13 3.95e+07 14210.4 ENERGY: 81150 7212.0483 12982.4974 5848.5418 99.5439 -31400.4223 99999999.9999 0.0000 0.0000 8394.3241 99999999.9999 299.7173 99999999.9999 99999999.9999 299.1415 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81200 3.34269e+13 -2.73279e+08 2365.51 -4.69634e+13 7.70914e+07 -1686.45 3.72944e+13 3.94992e+07 13311.6 GPRESSURE: 81200 3.34269e+13 -2.73279e+08 2376.34 -4.69634e+13 7.70913e+07 -1724.77 3.72944e+13 3.94992e+07 13259.2 PRESSAVG: 81200 3.34269e+13 -2.73279e+08 1950.84 -4.69634e+13 7.70916e+07 -1580.15 3.72944e+13 3.94999e+07 14217.4 GPRESSAVG: 81200 3.34269e+13 -2.73279e+08 1949.86 -4.69634e+13 7.70916e+07 -1584.37 3.72944e+13 3.94999e+07 14209.8 ENERGY: 81200 7226.9107 12962.1966 5842.8142 90.6041 -31374.4135 99999999.9999 0.0000 0.0000 8440.2729 99999999.9999 301.3579 99999999.9999 99999999.9999 300.0082 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81250 3.34269e+13 -2.73279e+08 1900.4 -4.69634e+13 7.70923e+07 -1287.96 3.72944e+13 3.94994e+07 14629.9 GPRESSURE: 81250 3.34269e+13 -2.73279e+08 1922.98 -4.69634e+13 7.70922e+07 -1374.4 3.72944e+13 3.94994e+07 14605.5 PRESSAVG: 81250 3.34269e+13 -2.73278e+08 1935.39 -4.69634e+13 7.70916e+07 -1284.85 3.72944e+13 3.94994e+07 14538.6 GPRESSAVG: 81250 3.34269e+13 -2.73278e+08 1938.84 -4.69634e+13 7.70916e+07 -1281.96 3.72944e+13 3.94994e+07 14534 ENERGY: 81250 7202.2809 12927.8205 5872.0114 89.6327 -31356.9797 99999999.9999 0.0000 0.0000 8453.2272 99999999.9999 301.8205 99999999.9999 99999999.9999 299.2321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81300 3.34269e+13 -2.73279e+08 2017.24 -4.69634e+13 7.70913e+07 -2019.27 3.72944e+13 3.94989e+07 14433.8 GPRESSURE: 81300 3.34269e+13 -2.73279e+08 2011.32 -4.69634e+13 7.70913e+07 -1999.8 3.72944e+13 3.94989e+07 14474.5 PRESSAVG: 81300 3.34269e+13 -2.73278e+08 2077.38 -4.69634e+13 7.70913e+07 -1258.05 3.72944e+13 3.94993e+07 14156.1 GPRESSAVG: 81300 3.34269e+13 -2.73278e+08 2072.32 -4.69634e+13 7.70913e+07 -1265.49 3.72944e+13 3.94993e+07 14156.3 ENERGY: 81300 7184.1431 12982.3554 5842.5424 87.1123 -31413.7907 99999999.9999 0.0000 0.0000 8455.4078 99999999.9999 301.8983 99999999.9999 99999999.9999 300.0553 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81350 3.34269e+13 -2.73278e+08 1496.53 -4.69634e+13 7.70919e+07 -1311.32 3.72944e+13 3.95003e+07 15235 GPRESSURE: 81350 3.34269e+13 -2.73278e+08 1541.94 -4.69634e+13 7.70919e+07 -1370.68 3.72944e+13 3.95004e+07 15155.4 PRESSAVG: 81350 3.34269e+13 -2.73278e+08 1609.25 -4.69634e+13 7.70915e+07 -1421.32 3.72944e+13 3.94993e+07 14143.2 GPRESSAVG: 81350 3.34269e+13 -2.73278e+08 1613.67 -4.69634e+13 7.70915e+07 -1415.98 3.72944e+13 3.94993e+07 14135.3 ENERGY: 81350 7179.1420 13137.4863 5830.6987 96.0855 -31390.0918 99999999.9999 0.0000 0.0000 8463.5811 99999999.9999 302.1901 99999999.9999 99999999.9999 302.0343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81400 3.34269e+13 -2.73279e+08 1999.11 -4.69634e+13 7.70911e+07 -1595.35 3.72944e+13 3.94993e+07 14032.7 GPRESSURE: 81400 3.34269e+13 -2.73279e+08 2012.94 -4.69634e+13 7.7091e+07 -1591.68 3.72944e+13 3.94992e+07 14002.9 PRESSAVG: 81400 3.34269e+13 -2.73278e+08 2313.58 -4.69634e+13 7.70914e+07 -1402.59 3.72944e+13 3.94993e+07 14634 GPRESSAVG: 81400 3.34269e+13 -2.73278e+08 2316.04 -4.69634e+13 7.70914e+07 -1402.46 3.72944e+13 3.94993e+07 14631 ENERGY: 81400 7214.1284 12919.8591 5842.1201 89.4806 -31360.5853 99999999.9999 0.0000 0.0000 8493.4983 99999999.9999 303.2583 99999999.9999 99999999.9999 301.4007 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81450 3.34269e+13 -2.73279e+08 2295.58 -4.69634e+13 7.70917e+07 -974.087 3.72944e+13 3.94984e+07 14708.4 GPRESSURE: 81450 3.34269e+13 -2.73279e+08 2331.28 -4.69634e+13 7.70918e+07 -994.916 3.72944e+13 3.94983e+07 14719.7 PRESSAVG: 81450 3.34269e+13 -2.73279e+08 1636.8 -4.69634e+13 7.70916e+07 -1406.28 3.72944e+13 3.9499e+07 13780.1 GPRESSAVG: 81450 3.34269e+13 -2.73279e+08 1636.66 -4.69634e+13 7.70916e+07 -1406.06 3.72944e+13 3.9499e+07 13775 ENERGY: 81450 7191.8377 12923.8631 5882.3063 93.2175 -31389.7956 99999999.9999 0.0000 0.0000 8496.7723 99999999.9999 303.3752 99999999.9999 99999999.9999 301.0810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81500 3.34269e+13 -2.73278e+08 1689.16 -4.69634e+13 7.70917e+07 -1109.7 3.72944e+13 3.94982e+07 14161.2 GPRESSURE: 81500 3.34269e+13 -2.73278e+08 1622.05 -4.69634e+13 7.70917e+07 -1092.52 3.72944e+13 3.94982e+07 14167.4 PRESSAVG: 81500 3.34269e+13 -2.73279e+08 2191.06 -4.69634e+13 7.70919e+07 -1005.67 3.72944e+13 3.94988e+07 14935.4 GPRESSAVG: 81500 3.34269e+13 -2.73279e+08 2186.08 -4.69634e+13 7.70919e+07 -1007.02 3.72944e+13 3.94988e+07 14930.8 TIMING: 81500 CPU: 2751.61, 0.0331665/step Wall: 2751.61, 0.0331665/step, 1.56159 hours remaining, 70164 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81500 7176.5970 13068.4025 5831.8922 101.6219 -31401.1290 99999999.9999 0.0000 0.0000 8544.9925 99999999.9999 305.0969 99999999.9999 99999999.9999 302.0587 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81550 3.34269e+13 -2.73279e+08 1640.68 -4.69634e+13 7.70907e+07 -1278.95 3.72944e+13 3.94987e+07 14659.9 GPRESSURE: 81550 3.34269e+13 -2.73279e+08 1661.11 -4.69634e+13 7.70907e+07 -1221.96 3.72944e+13 3.94987e+07 14714 PRESSAVG: 81550 3.34269e+13 -2.73278e+08 1781.95 -4.69634e+13 7.70913e+07 -1256.4 3.72944e+13 3.94995e+07 14073.3 GPRESSAVG: 81550 3.34269e+13 -2.73278e+08 1782.95 -4.69634e+13 7.70913e+07 -1251.61 3.72944e+13 3.94995e+07 14070.7 ENERGY: 81550 7200.8927 12968.1547 5833.7645 84.2521 -31352.0438 99999999.9999 0.0000 0.0000 8504.5145 99999999.9999 303.6517 99999999.9999 99999999.9999 302.3774 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81600 3.34269e+13 -2.73279e+08 2130.98 -4.69634e+13 7.70915e+07 -722.589 3.72944e+13 3.94999e+07 14041.1 GPRESSURE: 81600 3.34269e+13 -2.73279e+08 2186.29 -4.69634e+13 7.70916e+07 -710.908 3.72944e+13 3.94998e+07 14006.6 PRESSAVG: 81600 3.34269e+13 -2.73279e+08 1701.29 -4.69634e+13 7.70912e+07 -1288.93 3.72944e+13 3.94993e+07 13990.4 GPRESSAVG: 81600 3.34269e+13 -2.73279e+08 1707.31 -4.69634e+13 7.70912e+07 -1292.8 3.72944e+13 3.94993e+07 13988.6 ENERGY: 81600 7168.4370 13067.9775 5840.2712 94.6881 -31402.8875 99999999.9999 0.0000 0.0000 8575.5647 99999999.9999 306.1885 99999999.9999 99999999.9999 302.5112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81650 3.34269e+13 -2.73278e+08 2337.48 -4.69634e+13 7.70916e+07 -1652.06 3.72944e+13 3.94998e+07 15009.1 GPRESSURE: 81650 3.34269e+13 -2.73278e+08 2266.35 -4.69634e+13 7.70916e+07 -1692.31 3.72944e+13 3.94997e+07 15057.6 PRESSAVG: 81650 3.34269e+13 -2.73278e+08 2204.33 -4.69634e+13 7.70914e+07 -1407.76 3.72944e+13 3.94993e+07 14488.1 GPRESSAVG: 81650 3.34269e+13 -2.73278e+08 2199.65 -4.69634e+13 7.70914e+07 -1411.84 3.72944e+13 3.94993e+07 14483.3 ENERGY: 81650 7251.7967 13094.8749 5866.7784 103.7407 -31402.0236 99999999.9999 0.0000 0.0000 8458.3993 99999999.9999 302.0051 99999999.9999 99999999.9999 303.9102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81700 3.34269e+13 -2.73279e+08 2168.25 -4.69634e+13 7.7092e+07 -419.466 3.72944e+13 3.95008e+07 13690.6 GPRESSURE: 81700 3.34269e+13 -2.73279e+08 2158.57 -4.69634e+13 7.70921e+07 -443.394 3.72944e+13 3.95007e+07 13677.5 PRESSAVG: 81700 3.34269e+13 -2.73279e+08 1670.39 -4.69634e+13 7.70918e+07 -1350.63 3.72944e+13 3.94995e+07 14379.1 GPRESSAVG: 81700 3.34269e+13 -2.73279e+08 1671.87 -4.69634e+13 7.70918e+07 -1345.12 3.72944e+13 3.94995e+07 14377.1 ENERGY: 81700 7246.1695 13068.8225 5860.9706 83.3511 -31394.2195 99999999.9999 0.0000 0.0000 8464.7243 99999999.9999 302.2310 99999999.9999 99999999.9999 303.3544 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81750 3.34269e+13 -2.73279e+08 1855.46 -4.69634e+13 7.70916e+07 -1406.87 3.72944e+13 3.95005e+07 13439.4 GPRESSURE: 81750 3.34269e+13 -2.73279e+08 1846.43 -4.69634e+13 7.70916e+07 -1382.18 3.72944e+13 3.95004e+07 13444.7 PRESSAVG: 81750 3.34269e+13 -2.73279e+08 2071.57 -4.69634e+13 7.70917e+07 -1089.67 3.72944e+13 3.94991e+07 14537 GPRESSAVG: 81750 3.34269e+13 -2.73279e+08 2076.08 -4.69634e+13 7.70917e+07 -1092.97 3.72944e+13 3.94991e+07 14532.6 ENERGY: 81750 7211.0611 13013.6840 5888.9235 90.6078 -31394.9351 99999999.9999 0.0000 0.0000 8603.2925 99999999.9999 307.1785 99999999.9999 99999999.9999 303.2029 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81800 3.34269e+13 -2.73278e+08 1012.42 -4.69634e+13 7.70916e+07 -1473.2 3.72944e+13 3.95e+07 14121.9 GPRESSURE: 81800 3.34269e+13 -2.73278e+08 1024.46 -4.69634e+13 7.70916e+07 -1432.98 3.72944e+13 3.95e+07 14138.5 PRESSAVG: 81800 3.34269e+13 -2.73279e+08 1807.04 -4.69634e+13 7.70913e+07 -1391.66 3.72944e+13 3.94991e+07 14060.4 GPRESSAVG: 81800 3.34269e+13 -2.73279e+08 1805.33 -4.69634e+13 7.70913e+07 -1389.59 3.72944e+13 3.94991e+07 14054.9 ENERGY: 81800 7241.1127 13174.7257 5840.6173 90.7697 -31368.5534 99999999.9999 0.0000 0.0000 8476.1478 99999999.9999 302.6388 99999999.9999 99999999.9999 304.3326 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81850 3.34269e+13 -2.73279e+08 2564.4 -4.69634e+13 7.70913e+07 -1120.23 3.72944e+13 3.95002e+07 13537 GPRESSURE: 81850 3.34269e+13 -2.73279e+08 2552.84 -4.69634e+13 7.70913e+07 -1083.48 3.72944e+13 3.95001e+07 13515.4 PRESSAVG: 81850 3.34269e+13 -2.73279e+08 1694.75 -4.69634e+13 7.70915e+07 -1233.79 3.72944e+13 3.94995e+07 14558.5 GPRESSAVG: 81850 3.34269e+13 -2.73279e+08 1696.13 -4.69634e+13 7.70915e+07 -1231.53 3.72944e+13 3.94995e+07 14555.8 ENERGY: 81850 7226.2920 13143.0437 5861.9010 96.1403 -31386.5932 99999999.9999 0.0000 0.0000 8468.5102 99999999.9999 302.3661 99999999.9999 99999999.9999 304.4672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81900 3.34269e+13 -2.73279e+08 1846.63 -4.69634e+13 7.70922e+07 -1009.61 3.72944e+13 3.94995e+07 14019.3 GPRESSURE: 81900 3.34269e+13 -2.73279e+08 1828.72 -4.69634e+13 7.70921e+07 -1126.43 3.72944e+13 3.94995e+07 14070.4 PRESSAVG: 81900 3.34269e+13 -2.73279e+08 2294.78 -4.69634e+13 7.70918e+07 -1046.43 3.72944e+13 3.9499e+07 13980.9 GPRESSAVG: 81900 3.34269e+13 -2.73279e+08 2297.87 -4.69634e+13 7.70918e+07 -1047.28 3.72944e+13 3.9499e+07 13976.4 ENERGY: 81900 7214.6360 13122.9117 5859.4927 84.1296 -31384.1838 99999999.9999 0.0000 0.0000 8488.8304 99999999.9999 303.0917 99999999.9999 99999999.9999 303.2592 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 81950 3.34269e+13 -2.73278e+08 1833.74 -4.69634e+13 7.70904e+07 -1467.41 3.72944e+13 3.9498e+07 13854.2 GPRESSURE: 81950 3.34269e+13 -2.73278e+08 1807.46 -4.69634e+13 7.70903e+07 -1523.28 3.72944e+13 3.9498e+07 13888.6 PRESSAVG: 81950 3.34269e+13 -2.73278e+08 1790.39 -4.69634e+13 7.70915e+07 -1360.28 3.72944e+13 3.94995e+07 14362.9 GPRESSAVG: 81950 3.34269e+13 -2.73278e+08 1788.78 -4.69634e+13 7.70915e+07 -1363.63 3.72944e+13 3.94995e+07 14361.5 ENERGY: 81950 7170.5427 13129.6337 5841.7835 89.0191 -31405.7106 99999999.9999 0.0000 0.0000 8420.2400 99999999.9999 300.6427 99999999.9999 99999999.9999 302.9034 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82000 3.34269e+13 -2.73279e+08 2091.88 -4.69634e+13 7.709e+07 -1166.04 3.72944e+13 3.94979e+07 15689.5 GPRESSURE: 82000 3.34269e+13 -2.73279e+08 2101.49 -4.69634e+13 7.70901e+07 -1086.51 3.72944e+13 3.9498e+07 15643.4 PRESSAVG: 82000 3.34269e+13 -2.73279e+08 1902.64 -4.69634e+13 7.7091e+07 -1539.45 3.72944e+13 3.94993e+07 14201.5 GPRESSAVG: 82000 3.34269e+13 -2.73279e+08 1904.47 -4.69634e+13 7.7091e+07 -1539.3 3.72944e+13 3.94993e+07 14197.4 TIMING: 82000 CPU: 2768.19, 0.0331598/step Wall: 2768.19, 0.0331598/step, 1.55667 hours remaining, 70328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82000 7200.1478 13085.2961 5872.7485 94.6818 -31418.0252 99999999.9999 0.0000 0.0000 8525.9012 99999999.9999 304.4153 99999999.9999 99999999.9999 302.3645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82050 3.34269e+13 -2.73279e+08 1379.44 -4.69634e+13 7.70912e+07 -988.532 3.72944e+13 3.94999e+07 14750.7 GPRESSURE: 82050 3.34269e+13 -2.73279e+08 1330.88 -4.69634e+13 7.70912e+07 -1038.55 3.72944e+13 3.95001e+07 14705.5 PRESSAVG: 82050 3.34269e+13 -2.73279e+08 1872.81 -4.69634e+13 7.70915e+07 -1189.82 3.72944e+13 3.94996e+07 14342.1 GPRESSAVG: 82050 3.34269e+13 -2.73279e+08 1872.05 -4.69634e+13 7.70915e+07 -1190.09 3.72944e+13 3.94996e+07 14339.2 ENERGY: 82050 7209.2325 12990.0940 5875.2236 96.6754 -31391.8381 99999999.9999 0.0000 0.0000 8623.3788 99999999.9999 307.8957 99999999.9999 99999999.9999 304.1630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82100 3.34269e+13 -2.73279e+08 1657.98 -4.69634e+13 7.70919e+07 -2361.81 3.72944e+13 3.94999e+07 13669 GPRESSURE: 82100 3.34269e+13 -2.73279e+08 1679.91 -4.69634e+13 7.70919e+07 -2369.42 3.72944e+13 3.94998e+07 13669.7 PRESSAVG: 82100 3.34269e+13 -2.73279e+08 1694.56 -4.69634e+13 7.70915e+07 -1338.21 3.72944e+13 3.94991e+07 14277.8 GPRESSAVG: 82100 3.34269e+13 -2.73279e+08 1691.09 -4.69634e+13 7.70915e+07 -1340.11 3.72944e+13 3.94991e+07 14275 ENERGY: 82100 7195.9097 13142.1053 5898.2406 98.6850 -31364.6921 99999999.9999 0.0000 0.0000 8467.9544 99999999.9999 302.3463 99999999.9999 99999999.9999 302.9189 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82150 3.34269e+13 -2.73279e+08 1703.51 -4.69634e+13 7.70922e+07 -394.91 3.72944e+13 3.95014e+07 14146.9 GPRESSURE: 82150 3.34269e+13 -2.73279e+08 1769.81 -4.69634e+13 7.70922e+07 -410.115 3.72944e+13 3.95014e+07 14180.9 PRESSAVG: 82150 3.34269e+13 -2.73279e+08 2406.4 -4.69634e+13 7.70914e+07 -961.496 3.72944e+13 3.94995e+07 14479.9 GPRESSAVG: 82150 3.34269e+13 -2.73279e+08 2413.06 -4.69634e+13 7.70914e+07 -960.026 3.72944e+13 3.94995e+07 14479.1 ENERGY: 82150 7204.1458 13094.7670 5882.0172 93.1063 -31402.6006 99999999.9999 0.0000 0.0000 8448.1149 99999999.9999 301.6379 99999999.9999 99999999.9999 302.9238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82200 3.34269e+13 -2.73278e+08 1681.74 -4.69634e+13 7.70915e+07 -1286.92 3.72944e+13 3.95e+07 13941.3 GPRESSURE: 82200 3.34269e+13 -2.73278e+08 1673.18 -4.69634e+13 7.70915e+07 -1223.33 3.72944e+13 3.95001e+07 13931.6 PRESSAVG: 82200 3.34269e+13 -2.73279e+08 1565.03 -4.69634e+13 7.70914e+07 -1090.35 3.72944e+13 3.94993e+07 14359.1 GPRESSAVG: 82200 3.34269e+13 -2.73279e+08 1561.6 -4.69634e+13 7.70914e+07 -1087.66 3.72944e+13 3.94993e+07 14356.4 ENERGY: 82200 7224.5249 13216.3003 5875.3407 86.4438 -31382.2327 99999999.9999 0.0000 0.0000 8365.6853 99999999.9999 298.6948 99999999.9999 99999999.9999 301.8566 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82250 3.34269e+13 -2.73279e+08 2161.9 -4.69634e+13 7.7092e+07 -1584.57 3.72944e+13 3.94995e+07 13592.5 GPRESSURE: 82250 3.34269e+13 -2.73279e+08 2145.25 -4.69634e+13 7.7092e+07 -1672.71 3.72944e+13 3.94994e+07 13645.4 PRESSAVG: 82250 3.34269e+13 -2.73278e+08 1987.47 -4.69634e+13 7.70915e+07 -1294.01 3.72944e+13 3.94989e+07 14465.4 GPRESSAVG: 82250 3.34269e+13 -2.73278e+08 1983.72 -4.69634e+13 7.70915e+07 -1296.72 3.72944e+13 3.94989e+07 14464.2 ENERGY: 82250 7206.3592 13168.4489 5885.6617 87.6266 -31391.7830 99999999.9999 0.0000 0.0000 8399.1844 99999999.9999 299.8909 99999999.9999 99999999.9999 302.9859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82300 3.34269e+13 -2.73278e+08 1859.33 -4.69634e+13 7.70927e+07 -1539.33 3.72944e+13 3.95001e+07 14990.6 GPRESSURE: 82300 3.34269e+13 -2.73278e+08 1915.14 -4.69634e+13 7.70928e+07 -1511.94 3.72944e+13 3.95e+07 14894.8 PRESSAVG: 82300 3.34269e+13 -2.73279e+08 2224.71 -4.69634e+13 7.70915e+07 -1333.91 3.72944e+13 3.9499e+07 14167.4 GPRESSAVG: 82300 3.34269e+13 -2.73279e+08 2230.17 -4.69634e+13 7.70915e+07 -1332.74 3.72944e+13 3.9499e+07 14159.3 ENERGY: 82300 7185.6047 13154.4200 5893.0669 93.0023 -31338.3616 99999999.9999 0.0000 0.0000 8478.9308 99999999.9999 302.7382 99999999.9999 99999999.9999 303.1408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82350 3.34269e+13 -2.73278e+08 1057.96 -4.69634e+13 7.70917e+07 -1424.29 3.72944e+13 3.94989e+07 14398.7 GPRESSURE: 82350 3.34269e+13 -2.73278e+08 1062.95 -4.69634e+13 7.70917e+07 -1397.58 3.72944e+13 3.94989e+07 14435.4 PRESSAVG: 82350 3.34269e+13 -2.73278e+08 1801.65 -4.69634e+13 7.70918e+07 -1435.01 3.72944e+13 3.94994e+07 14149.1 GPRESSAVG: 82350 3.34269e+13 -2.73278e+08 1802.15 -4.69634e+13 7.70918e+07 -1435.99 3.72944e+13 3.94994e+07 14147.2 ENERGY: 82350 7201.3309 13154.1238 5896.3515 98.1420 -31365.5709 99999999.9999 0.0000 0.0000 8419.7436 99999999.9999 300.6249 99999999.9999 99999999.9999 303.4013 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82400 3.34269e+13 -2.73279e+08 1246.72 -4.69634e+13 7.70915e+07 -1516.95 3.72944e+13 3.94979e+07 15014.5 GPRESSURE: 82400 3.34269e+13 -2.73279e+08 1241.38 -4.69634e+13 7.70916e+07 -1581.97 3.72944e+13 3.94978e+07 15025.7 PRESSAVG: 82400 3.34269e+13 -2.73278e+08 1885.45 -4.69634e+13 7.70913e+07 -1314.73 3.72944e+13 3.94994e+07 14403 GPRESSAVG: 82400 3.34269e+13 -2.73278e+08 1885.17 -4.69634e+13 7.70913e+07 -1313.85 3.72944e+13 3.94994e+07 14400.3 ENERGY: 82400 7189.4308 13146.5417 5873.7536 92.2466 -31401.3487 99999999.9999 0.0000 0.0000 8452.8114 99999999.9999 301.8056 99999999.9999 99999999.9999 302.2461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82450 3.34269e+13 -2.73279e+08 2056.4 -4.69634e+13 7.70915e+07 -1009.75 3.72944e+13 3.94988e+07 14205.6 GPRESSURE: 82450 3.34269e+13 -2.73279e+08 2032.2 -4.69634e+13 7.70916e+07 -989.5 3.72944e+13 3.94989e+07 14166.6 PRESSAVG: 82450 3.34269e+13 -2.73279e+08 1764.3 -4.69634e+13 7.70914e+07 -1201.54 3.72944e+13 3.94993e+07 14172.1 GPRESSAVG: 82450 3.34269e+13 -2.73279e+08 1760.93 -4.69634e+13 7.70914e+07 -1200.1 3.72944e+13 3.94993e+07 14167.7 ENERGY: 82450 7185.8875 13099.2631 5885.1246 88.0799 -31378.2737 99999999.9999 0.0000 0.0000 8405.0486 99999999.9999 300.1002 99999999.9999 99999999.9999 302.3031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82500 3.34269e+13 -2.73278e+08 2254.24 -4.69634e+13 7.70918e+07 -734.318 3.72944e+13 3.94998e+07 14108.3 GPRESSURE: 82500 3.34269e+13 -2.73278e+08 2181.68 -4.69634e+13 7.70918e+07 -718.099 3.72944e+13 3.94997e+07 14163.9 PRESSAVG: 82500 3.34269e+13 -2.73278e+08 1950.97 -4.69634e+13 7.70915e+07 -1041.85 3.72944e+13 3.9499e+07 14386.4 GPRESSAVG: 82500 3.34269e+13 -2.73278e+08 1956.19 -4.69634e+13 7.70915e+07 -1046.74 3.72944e+13 3.9499e+07 14384.9 TIMING: 82500 CPU: 2784.76, 0.0331392/step Wall: 2784.76, 0.0331392/step, 1.5511 hours remaining, 70215 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82500 7167.8989 13099.8872 5888.6009 86.5708 -31412.2878 99999999.9999 0.0000 0.0000 8448.3939 99999999.9999 301.6479 99999999.9999 99999999.9999 301.1532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82550 3.34269e+13 -2.73278e+08 1727.44 -4.69634e+13 7.70917e+07 -1845.9 3.72944e+13 3.94997e+07 13405.1 GPRESSURE: 82550 3.34269e+13 -2.73278e+08 1682.83 -4.69634e+13 7.70918e+07 -1894.64 3.72944e+13 3.94998e+07 13410 PRESSAVG: 82550 3.34269e+13 -2.73279e+08 1999.32 -4.69634e+13 7.70916e+07 -1212.7 3.72944e+13 3.94996e+07 13956.2 GPRESSAVG: 82550 3.34269e+13 -2.73279e+08 1996.29 -4.69634e+13 7.70916e+07 -1211.41 3.72944e+13 3.94996e+07 13951.8 ENERGY: 82550 7216.7005 13133.4636 5857.0268 89.4045 -31403.9883 99999999.9999 0.0000 0.0000 8407.9380 99999999.9999 300.2034 99999999.9999 99999999.9999 301.1273 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82600 3.34269e+13 -2.73278e+08 2258.07 -4.69634e+13 7.70915e+07 -964.655 3.72944e+13 3.94995e+07 14541.5 GPRESSURE: 82600 3.34269e+13 -2.73278e+08 2242.49 -4.69634e+13 7.70915e+07 -921.278 3.72944e+13 3.94995e+07 14572.9 PRESSAVG: 82600 3.34269e+13 -2.73278e+08 2023.41 -4.69634e+13 7.70912e+07 -1166.88 3.72944e+13 3.94997e+07 14175 GPRESSAVG: 82600 3.34269e+13 -2.73278e+08 2019.91 -4.69634e+13 7.70912e+07 -1167.29 3.72944e+13 3.94997e+07 14172.8 ENERGY: 82600 7205.9165 13045.0776 5898.0762 92.7281 -31421.0956 99999999.9999 0.0000 0.0000 8476.9226 99999999.9999 302.6665 99999999.9999 99999999.9999 301.1028 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82650 3.34269e+13 -2.73278e+08 2050.1 -4.69634e+13 7.70918e+07 -1352.01 3.72944e+13 3.94991e+07 15200.1 GPRESSURE: 82650 3.34269e+13 -2.73278e+08 2023.77 -4.69634e+13 7.70918e+07 -1367.63 3.72944e+13 3.94992e+07 15147 PRESSAVG: 82650 3.34269e+13 -2.73278e+08 2064.58 -4.69634e+13 7.70915e+07 -1298.19 3.72944e+13 3.94989e+07 14269.1 GPRESSAVG: 82650 3.34269e+13 -2.73278e+08 2067.6 -4.69634e+13 7.70915e+07 -1301.26 3.72944e+13 3.94989e+07 14262.1 ENERGY: 82650 7177.8879 13066.2592 5849.1034 102.2606 -31414.7805 99999999.9999 0.0000 0.0000 8464.0728 99999999.9999 302.2077 99999999.9999 99999999.9999 301.1356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82700 3.34269e+13 -2.73279e+08 1664.95 -4.69634e+13 7.7091e+07 -1432.7 3.72944e+13 3.94999e+07 12649 GPRESSURE: 82700 3.34269e+13 -2.73279e+08 1601.76 -4.69634e+13 7.70909e+07 -1359.96 3.72944e+13 3.95e+07 12675.7 PRESSAVG: 82700 3.34269e+13 -2.73279e+08 1708.83 -4.69634e+13 7.70914e+07 -1294.91 3.72944e+13 3.94992e+07 14304.2 GPRESSAVG: 82700 3.34269e+13 -2.73279e+08 1711.3 -4.69634e+13 7.70914e+07 -1291.35 3.72944e+13 3.94992e+07 14302.7 ENERGY: 82700 7230.1362 13131.9440 5846.4171 94.7323 -31355.7419 99999999.9999 0.0000 0.0000 8404.2762 99999999.9999 300.0727 99999999.9999 99999999.9999 302.1096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82750 3.34269e+13 -2.73278e+08 1896.46 -4.69634e+13 7.70913e+07 -1690.63 3.72944e+13 3.95003e+07 13629.8 GPRESSURE: 82750 3.34269e+13 -2.73278e+08 1893.03 -4.69634e+13 7.70914e+07 -1713.81 3.72944e+13 3.95002e+07 13559.5 PRESSAVG: 82750 3.34269e+13 -2.73279e+08 2023.91 -4.69634e+13 7.70912e+07 -1227.95 3.72944e+13 3.94992e+07 14266 GPRESSAVG: 82750 3.34269e+13 -2.73279e+08 2025.26 -4.69634e+13 7.70912e+07 -1230.35 3.72944e+13 3.94992e+07 14267.2 ENERGY: 82750 7263.1038 13116.4994 5871.2471 79.3324 -31398.2997 99999999.9999 0.0000 0.0000 8362.2016 99999999.9999 298.5704 99999999.9999 99999999.9999 302.6270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82800 3.34269e+13 -2.73279e+08 1269.97 -4.69634e+13 7.70916e+07 -2051.52 3.72944e+13 3.94993e+07 14673.2 GPRESSURE: 82800 3.34269e+13 -2.73279e+08 1270.13 -4.69634e+13 7.70916e+07 -2017.69 3.72944e+13 3.94992e+07 14680.1 PRESSAVG: 82800 3.34269e+13 -2.73279e+08 1920.96 -4.69634e+13 7.70919e+07 -1419.79 3.72944e+13 3.94985e+07 14832.9 GPRESSAVG: 82800 3.34269e+13 -2.73279e+08 1921.22 -4.69634e+13 7.70919e+07 -1422.12 3.72944e+13 3.94985e+07 14824.5 ENERGY: 82800 7205.7550 13018.5067 5865.4496 93.7983 -31403.0255 99999999.9999 0.0000 0.0000 8486.4459 99999999.9999 303.0065 99999999.9999 99999999.9999 300.2560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82850 3.34269e+13 -2.73279e+08 1960 -4.69634e+13 7.70921e+07 -1338.07 3.72944e+13 3.94989e+07 13102.3 GPRESSURE: 82850 3.34269e+13 -2.73279e+08 1955.83 -4.69634e+13 7.7092e+07 -1222.89 3.72944e+13 3.94988e+07 13137.3 PRESSAVG: 82850 3.34269e+13 -2.73278e+08 1829.38 -4.69634e+13 7.70914e+07 -1225.86 3.72944e+13 3.95e+07 14010.3 GPRESSAVG: 82850 3.34269e+13 -2.73278e+08 1831.14 -4.69634e+13 7.70914e+07 -1217.88 3.72944e+13 3.95e+07 14007.4 ENERGY: 82850 7219.1783 12934.7988 5900.8025 90.1256 -31398.5443 99999999.9999 0.0000 0.0000 8394.1405 99999999.9999 299.7108 99999999.9999 99999999.9999 299.4329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82900 3.34269e+13 -2.7328e+08 1589.12 -4.69634e+13 7.70915e+07 -1298.31 3.72944e+13 3.94998e+07 14869.1 GPRESSURE: 82900 3.34269e+13 -2.7328e+08 1506.46 -4.69634e+13 7.70914e+07 -1342.06 3.72944e+13 3.94997e+07 14875.7 PRESSAVG: 82900 3.34269e+13 -2.73279e+08 1846.51 -4.69634e+13 7.70916e+07 -1500.61 3.72944e+13 3.9499e+07 14089 GPRESSAVG: 82900 3.34269e+13 -2.73279e+08 1845.97 -4.69634e+13 7.70916e+07 -1505.23 3.72944e+13 3.9499e+07 14090.3 ENERGY: 82900 7193.5364 12917.6254 5908.6907 105.5778 -31367.5203 99999999.9999 0.0000 0.0000 8460.5702 99999999.9999 302.0826 99999999.9999 99999999.9999 299.5723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 82950 3.34269e+13 -2.73278e+08 1781.52 -4.69634e+13 7.709e+07 -295.678 3.72944e+13 3.9497e+07 14004.9 GPRESSURE: 82950 3.34269e+13 -2.73278e+08 1747.49 -4.69634e+13 7.709e+07 -184.3 3.72944e+13 3.9497e+07 14057.2 PRESSAVG: 82950 3.34269e+13 -2.73279e+08 2069.5 -4.69634e+13 7.70916e+07 -1040.9 3.72944e+13 3.94992e+07 14400.7 GPRESSAVG: 82950 3.34269e+13 -2.73279e+08 2070.64 -4.69634e+13 7.70916e+07 -1038.14 3.72944e+13 3.94992e+07 14393.1 ENERGY: 82950 7181.8857 13009.2306 5831.7284 99.0530 -31396.4672 99999999.9999 0.0000 0.0000 8452.5522 99999999.9999 301.7964 99999999.9999 99999999.9999 299.8463 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83000 3.34269e+13 -2.73278e+08 2152.05 -4.69634e+13 7.70908e+07 -1329.64 3.72944e+13 3.95004e+07 14448.2 GPRESSURE: 83000 3.34269e+13 -2.73278e+08 2203.65 -4.69634e+13 7.70908e+07 -1388.58 3.72944e+13 3.95004e+07 14475.4 PRESSAVG: 83000 3.34269e+13 -2.73279e+08 2144.08 -4.69634e+13 7.70914e+07 -1408.95 3.72944e+13 3.94996e+07 14419 GPRESSAVG: 83000 3.34269e+13 -2.73279e+08 2147.07 -4.69634e+13 7.70914e+07 -1411.77 3.72944e+13 3.94996e+07 14418.9 TIMING: 83000 CPU: 2801.41, 0.0333021/step Wall: 2801.41, 0.0333021/step, 1.5541 hours remaining, 70385 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83000 7182.2563 13113.8757 5871.1443 88.3753 -31410.7633 99999999.9999 0.0000 0.0000 8410.7687 99999999.9999 300.3045 99999999.9999 99999999.9999 299.8574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 PRESSURE: 83050 3.34269e+13 -2.73278e+08 2330.48 -4.69634e+13 7.70919e+07 -1778.21 3.72944e+13 3.94987e+07 13643 GPRESSURE: 83050 3.34269e+13 -2.73278e+08 2240.59 -4.69634e+13 7.70919e+07 -1765.95 3.72944e+13 3.94986e+07 13617.4 PRESSAVG: 83050 3.34269e+13 -2.73279e+08 1761.47 -4.69634e+13 7.70915e+07 -1360.89 3.72944e+13 3.94989e+07 14133.1 GPRESSAVG: 83050 3.34269e+13 -2.73279e+08 1756.35 -4.69634e+13 7.70915e+07 -1361.65 3.72944e+13 3.94989e+07 14127.8 ENERGY: 83050 7212.0322 13015.9360 5873.9823 98.0360 -31410.7765 99999999.9999 0.0000 0.0000 8454.2950 99999999.9999 301.8586 99999999.9999 99999999.9999 300.3460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83100 3.34269e+13 -2.73279e+08 1154.89 -4.69634e+13 7.70923e+07 -1108.19 3.72944e+13 3.95009e+07 14151.8 GPRESSURE: 83100 3.34269e+13 -2.73279e+08 1159.25 -4.69634e+13 7.70924e+07 -1123.33 3.72944e+13 3.9501e+07 14128.7 PRESSAVG: 83100 3.34269e+13 -2.73278e+08 1737.94 -4.69634e+13 7.70915e+07 -1287.24 3.72944e+13 3.94996e+07 14286.1 GPRESSAVG: 83100 3.34269e+13 -2.73278e+08 1739.31 -4.69634e+13 7.70915e+07 -1286.02 3.72944e+13 3.94996e+07 14281 ENERGY: 83100 7217.3295 13040.5498 5876.8333 101.6144 -31387.2943 99999999.9999 0.0000 0.0000 8335.3983 99999999.9999 297.6134 99999999.9999 99999999.9999 299.6969 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83150 3.34269e+13 -2.73278e+08 1945.98 -4.69634e+13 7.70918e+07 -1153.36 3.72944e+13 3.94993e+07 14105.1 GPRESSURE: 83150 3.34269e+13 -2.73278e+08 1952.47 -4.69634e+13 7.70918e+07 -1118.73 3.72944e+13 3.94992e+07 14170.7 PRESSAVG: 83150 3.34269e+13 -2.73279e+08 1745.2 -4.69634e+13 7.70911e+07 -1003.03 3.72944e+13 3.94991e+07 14357.5 GPRESSAVG: 83150 3.34269e+13 -2.73279e+08 1747.32 -4.69634e+13 7.70911e+07 -1000.26 3.72944e+13 3.94991e+07 14354.8 ENERGY: 83150 7230.2237 12976.1210 5885.2013 92.1055 -31370.4810 99999999.9999 0.0000 0.0000 8328.6044 99999999.9999 297.3708 99999999.9999 99999999.9999 299.7775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83200 3.34269e+13 -2.73278e+08 1564.79 -4.69634e+13 7.70919e+07 -470.063 3.72944e+13 3.94985e+07 14791.8 GPRESSURE: 83200 3.34269e+13 -2.73278e+08 1558.79 -4.69634e+13 7.70919e+07 -462.374 3.72944e+13 3.94985e+07 14778.8 PRESSAVG: 83200 3.34269e+13 -2.73278e+08 1711.37 -4.69634e+13 7.70915e+07 -1373.3 3.72944e+13 3.94996e+07 14869.3 GPRESSAVG: 83200 3.34269e+13 -2.73278e+08 1705.93 -4.69634e+13 7.70915e+07 -1376.45 3.72944e+13 3.94996e+07 14864.2 ENERGY: 83200 7220.9456 12986.0471 5825.8248 87.2873 -31371.1095 99999999.9999 0.0000 0.0000 8434.5905 99999999.9999 301.1550 99999999.9999 99999999.9999 299.7319 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83250 3.34269e+13 -2.73279e+08 1659.42 -4.69634e+13 7.70909e+07 -1010.86 3.72944e+13 3.95e+07 14766.7 GPRESSURE: 83250 3.34269e+13 -2.73279e+08 1641.56 -4.69634e+13 7.70909e+07 -950.44 3.72944e+13 3.94999e+07 14792.7 PRESSAVG: 83250 3.34269e+13 -2.73279e+08 2086.85 -4.69634e+13 7.70915e+07 -1185.43 3.72944e+13 3.94992e+07 14063.6 GPRESSAVG: 83250 3.34269e+13 -2.73279e+08 2091.7 -4.69634e+13 7.70915e+07 -1180.59 3.72944e+13 3.94992e+07 14059.1 ENERGY: 83250 7206.5208 13034.8558 5859.9200 87.1511 -31367.3733 99999999.9999 0.0000 0.0000 8377.0892 99999999.9999 299.1020 99999999.9999 99999999.9999 299.3778 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83300 3.34269e+13 -2.73278e+08 1752.67 -4.69634e+13 7.7092e+07 -1533.41 3.72944e+13 3.95e+07 14176.2 GPRESSURE: 83300 3.34269e+13 -2.73278e+08 1742.27 -4.69634e+13 7.7092e+07 -1476.06 3.72944e+13 3.95001e+07 14183.1 PRESSAVG: 83300 3.34269e+13 -2.73278e+08 1881.59 -4.69634e+13 7.70914e+07 -1434.07 3.72944e+13 3.94998e+07 14031.3 GPRESSAVG: 83300 3.34269e+13 -2.73278e+08 1877.57 -4.69634e+13 7.70914e+07 -1431.21 3.72944e+13 3.94998e+07 14032.2 ENERGY: 83300 7132.1438 12925.6378 5887.6598 86.1380 -31355.6818 99999999.9999 0.0000 0.0000 8381.4692 99999999.9999 299.2583 99999999.9999 99999999.9999 299.6052 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83350 3.34269e+13 -2.7328e+08 1680.55 -4.69634e+13 7.7092e+07 -1176.45 3.72944e+13 3.94997e+07 15280.8 GPRESSURE: 83350 3.34269e+13 -2.7328e+08 1697.11 -4.69634e+13 7.7092e+07 -1192.48 3.72944e+13 3.94997e+07 15245.8 PRESSAVG: 83350 3.34269e+13 -2.73279e+08 1872.87 -4.69634e+13 7.70915e+07 -1103.4 3.72944e+13 3.94994e+07 14061.8 GPRESSAVG: 83350 3.34269e+13 -2.73279e+08 1871.43 -4.69634e+13 7.70915e+07 -1103.47 3.72944e+13 3.94994e+07 14057.8 ENERGY: 83350 7173.8152 13014.9383 5858.5658 85.2585 -31331.8894 99999999.9999 0.0000 0.0000 8260.3304 99999999.9999 294.9331 99999999.9999 99999999.9999 297.9254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83400 3.34269e+13 -2.7328e+08 2577.82 -4.69634e+13 7.70923e+07 -1680.58 3.72944e+13 3.94995e+07 14202.7 GPRESSURE: 83400 3.34269e+13 -2.7328e+08 2540.8 -4.69634e+13 7.70924e+07 -1651.43 3.72944e+13 3.94994e+07 14173.5 PRESSAVG: 83400 3.34269e+13 -2.73279e+08 1937.2 -4.69634e+13 7.70919e+07 -1076.69 3.72944e+13 3.94992e+07 14345.5 GPRESSAVG: 83400 3.34269e+13 -2.73279e+08 1932.96 -4.69634e+13 7.70919e+07 -1080.47 3.72944e+13 3.94992e+07 14342 ENERGY: 83400 7186.3008 13047.9992 5826.3732 91.2658 -31383.4934 99999999.9999 0.0000 0.0000 8367.6690 99999999.9999 298.7656 99999999.9999 99999999.9999 297.8516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83450 3.34269e+13 -2.73278e+08 1518.78 -4.69634e+13 7.70915e+07 -814.144 3.72944e+13 3.94974e+07 14062.5 GPRESSURE: 83450 3.34269e+13 -2.73278e+08 1568.12 -4.69634e+13 7.70914e+07 -737.875 3.72944e+13 3.94974e+07 14121.5 PRESSAVG: 83450 3.34269e+13 -2.73279e+08 1759.07 -4.69634e+13 7.70915e+07 -1446.94 3.72944e+13 3.94994e+07 14648.4 GPRESSAVG: 83450 3.34269e+13 -2.73279e+08 1762.64 -4.69634e+13 7.70915e+07 -1443.55 3.72944e+13 3.94994e+07 14645 ENERGY: 83450 7180.1221 12976.1179 5849.3904 100.7413 -31370.3166 99999999.9999 0.0000 0.0000 8379.3737 99999999.9999 299.1835 99999999.9999 99999999.9999 298.0952 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83500 3.34269e+13 -2.73278e+08 1674.67 -4.69634e+13 7.70912e+07 -1030.09 3.72944e+13 3.94983e+07 14113.4 GPRESSURE: 83500 3.34269e+13 -2.73278e+08 1641.76 -4.69634e+13 7.70912e+07 -1009.34 3.72944e+13 3.94984e+07 14129.8 PRESSAVG: 83500 3.34269e+13 -2.73278e+08 2028.31 -4.69634e+13 7.70911e+07 -1149.92 3.72944e+13 3.94994e+07 14244.5 GPRESSAVG: 83500 3.34269e+13 -2.73278e+08 2024.83 -4.69634e+13 7.70911e+07 -1149.41 3.72944e+13 3.94994e+07 14243.3 TIMING: 83500 CPU: 2818.03, 0.0332423/step Wall: 2818.03, 0.0332423/step, 1.54669 hours remaining, 70244 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83500 7204.2938 12907.1685 5839.6012 97.7739 -31373.2287 99999999.9999 0.0000 0.0000 8401.8762 99999999.9999 299.9870 99999999.9999 99999999.9999 297.5892 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83550 3.34269e+13 -2.73278e+08 1835.02 -4.69634e+13 7.70909e+07 -1270.98 3.72944e+13 3.94989e+07 15297.5 GPRESSURE: 83550 3.34269e+13 -2.73278e+08 1840.37 -4.69634e+13 7.70908e+07 -1270.39 3.72944e+13 3.94989e+07 15278 PRESSAVG: 83550 3.34269e+13 -2.73278e+08 1902.15 -4.69634e+13 7.70916e+07 -1366.32 3.72944e+13 3.94989e+07 13924.1 GPRESSAVG: 83550 3.34269e+13 -2.73278e+08 1901.67 -4.69634e+13 7.70916e+07 -1366.02 3.72944e+13 3.94989e+07 13917.5 ENERGY: 83550 7190.2053 12998.5178 5823.7388 89.1946 -31361.5431 99999999.9999 0.0000 0.0000 8380.0833 99999999.9999 299.2089 99999999.9999 99999999.9999 298.1158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83600 3.34269e+13 -2.73278e+08 1817.68 -4.69634e+13 7.70905e+07 -1585.48 3.72944e+13 3.94986e+07 14405.6 GPRESSURE: 83600 3.34269e+13 -2.73278e+08 1900.18 -4.69634e+13 7.70904e+07 -1527.15 3.72944e+13 3.94987e+07 14441.1 PRESSAVG: 83600 3.34269e+13 -2.73278e+08 2272.74 -4.69634e+13 7.70912e+07 -1303.39 3.72944e+13 3.9499e+07 14447.5 GPRESSAVG: 83600 3.34269e+13 -2.73278e+08 2275.34 -4.69634e+13 7.70912e+07 -1301.99 3.72944e+13 3.9499e+07 14445.3 ENERGY: 83600 7167.7875 13047.9958 5817.9876 84.4942 -31340.0281 99999999.9999 0.0000 0.0000 8370.0685 99999999.9999 298.8513 99999999.9999 99999999.9999 298.0911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83650 3.34269e+13 -2.73279e+08 1415.88 -4.69634e+13 7.70915e+07 -1078.91 3.72944e+13 3.94983e+07 14328.9 GPRESSURE: 83650 3.34269e+13 -2.73279e+08 1428.14 -4.69634e+13 7.70916e+07 -1097.03 3.72944e+13 3.94983e+07 14240.8 PRESSAVG: 83650 3.34269e+13 -2.73278e+08 1647.4 -4.69634e+13 7.70914e+07 -1178.67 3.72944e+13 3.9499e+07 14210.2 GPRESSAVG: 83650 3.34269e+13 -2.73278e+08 1647.8 -4.69634e+13 7.70914e+07 -1182.04 3.72944e+13 3.9499e+07 14206 ENERGY: 83650 7177.1808 13063.8299 5819.2067 90.4030 -31359.5941 99999999.9999 0.0000 0.0000 8411.3891 99999999.9999 300.3266 99999999.9999 99999999.9999 298.5027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83700 3.34269e+13 -2.73279e+08 2602.67 -4.69634e+13 7.70915e+07 -1554.77 3.72944e+13 3.95004e+07 13937.8 GPRESSURE: 83700 3.34269e+13 -2.73279e+08 2616.17 -4.69634e+13 7.70914e+07 -1504.7 3.72944e+13 3.95003e+07 13950.1 PRESSAVG: 83700 3.34269e+13 -2.73279e+08 1931.09 -4.69634e+13 7.70911e+07 -1174.62 3.72944e+13 3.94992e+07 14326.9 GPRESSAVG: 83700 3.34269e+13 -2.73279e+08 1932.24 -4.69634e+13 7.70911e+07 -1175.84 3.72944e+13 3.94992e+07 14319.2 ENERGY: 83700 7126.4361 13032.1540 5887.2160 102.1198 -31393.9022 99999999.9999 0.0000 0.0000 8356.8132 99999999.9999 298.3780 99999999.9999 99999999.9999 299.1479 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83750 3.34269e+13 -2.73278e+08 2115.75 -4.69634e+13 7.70909e+07 -1475.45 3.72944e+13 3.9499e+07 14108.2 GPRESSURE: 83750 3.34269e+13 -2.73279e+08 2180.13 -4.69634e+13 7.7091e+07 -1437.67 3.72944e+13 3.94991e+07 14142.3 PRESSAVG: 83750 3.34269e+13 -2.73279e+08 2039.5 -4.69634e+13 7.70912e+07 -1250.38 3.72944e+13 3.94993e+07 14376.5 GPRESSAVG: 83750 3.34269e+13 -2.73279e+08 2038.45 -4.69634e+13 7.70912e+07 -1252.74 3.72944e+13 3.94993e+07 14375.6 ENERGY: 83750 7211.9225 13022.9929 5891.3188 100.9122 -31393.8559 99999999.9999 0.0000 0.0000 8376.0890 99999999.9999 299.0662 99999999.9999 99999999.9999 299.9554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83800 3.34269e+13 -2.73279e+08 1679.5 -4.69634e+13 7.70923e+07 -747.9 3.72944e+13 3.94994e+07 14545 GPRESSURE: 83800 3.34269e+13 -2.73279e+08 1706.42 -4.69634e+13 7.70923e+07 -705.669 3.72944e+13 3.94994e+07 14445.9 PRESSAVG: 83800 3.34269e+13 -2.73279e+08 1789.07 -4.69634e+13 7.70915e+07 -1153.75 3.72944e+13 3.94993e+07 14405.1 GPRESSAVG: 83800 3.34269e+13 -2.73279e+08 1789.19 -4.69634e+13 7.70915e+07 -1146.8 3.72944e+13 3.94993e+07 14403.2 ENERGY: 83800 7159.8176 13023.6922 5883.5137 86.6385 -31378.7963 99999999.9999 0.0000 0.0000 8470.8423 99999999.9999 302.4494 99999999.9999 99999999.9999 298.9705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83850 3.34269e+13 -2.73278e+08 1780.86 -4.69634e+13 7.70914e+07 -1815.82 3.72944e+13 3.94987e+07 14940.1 GPRESSURE: 83850 3.34269e+13 -2.73278e+08 1753.24 -4.69634e+13 7.70913e+07 -1855.83 3.72944e+13 3.94988e+07 14951.8 PRESSAVG: 83850 3.34269e+13 -2.73278e+08 1732.98 -4.69634e+13 7.70918e+07 -1260.68 3.72944e+13 3.94995e+07 14113 GPRESSAVG: 83850 3.34269e+13 -2.73278e+08 1731.68 -4.69634e+13 7.70918e+07 -1263.25 3.72944e+13 3.94995e+07 14106.8 ENERGY: 83850 7211.6878 12936.8869 5886.9616 84.0855 -31395.8936 99999999.9999 0.0000 0.0000 8386.3009 99999999.9999 299.4309 99999999.9999 99999999.9999 299.8793 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83900 3.34269e+13 -2.73279e+08 1738.38 -4.69634e+13 7.70913e+07 -1049.9 3.72944e+13 3.94998e+07 13796.5 GPRESSURE: 83900 3.34269e+13 -2.73279e+08 1752.29 -4.69634e+13 7.70914e+07 -1037.03 3.72944e+13 3.94998e+07 13804.9 PRESSAVG: 83900 3.34269e+13 -2.73279e+08 1817.62 -4.69634e+13 7.70917e+07 -1499.14 3.72944e+13 3.94995e+07 14290.1 GPRESSAVG: 83900 3.34269e+13 -2.73279e+08 1821.63 -4.69634e+13 7.70917e+07 -1497.28 3.72944e+13 3.94995e+07 14291.1 ENERGY: 83900 7202.7677 13009.2098 5911.1777 86.1621 -31356.6142 99999999.9999 0.0000 0.0000 8368.5479 99999999.9999 298.7970 99999999.9999 99999999.9999 298.9302 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 83950 3.34269e+13 -2.73279e+08 2000.02 -4.69634e+13 7.70919e+07 -1134.31 3.72944e+13 3.94982e+07 14817.2 GPRESSURE: 83950 3.34269e+13 -2.73279e+08 1952.2 -4.69634e+13 7.70919e+07 -1122.03 3.72944e+13 3.94982e+07 14808.7 PRESSAVG: 83950 3.34269e+13 -2.73278e+08 1912.92 -4.69634e+13 7.70914e+07 -1180.14 3.72944e+13 3.94992e+07 14162.8 GPRESSAVG: 83950 3.34269e+13 -2.73278e+08 1914.36 -4.69634e+13 7.70914e+07 -1178.26 3.72944e+13 3.94992e+07 14158.4 ENERGY: 83950 7145.7972 13072.0559 5849.4033 86.6326 -31359.3752 99999999.9999 0.0000 0.0000 8380.5643 99999999.9999 299.2260 99999999.9999 99999999.9999 299.9413 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84000 3.34269e+13 -2.73279e+08 1915.58 -4.69634e+13 7.7091e+07 -1115.26 3.72944e+13 3.94994e+07 14001.3 GPRESSURE: 84000 3.34269e+13 -2.73279e+08 1853.65 -4.69634e+13 7.70909e+07 -1059.49 3.72944e+13 3.94994e+07 14017 PRESSAVG: 84000 3.34269e+13 -2.73279e+08 1982.1 -4.69634e+13 7.70915e+07 -1177.25 3.72944e+13 3.94994e+07 14723 GPRESSAVG: 84000 3.34269e+13 -2.73279e+08 1978.24 -4.69634e+13 7.70915e+07 -1176.89 3.72944e+13 3.94994e+07 14723 TIMING: 84000 CPU: 2834.7, 0.0333489/step Wall: 2834.7, 0.0333489/step, 1.54702 hours remaining, 70246 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 7194.9791 13074.1919 5834.8118 104.8467 -31388.0532 99999999.9999 0.0000 0.0000 8332.1502 99999999.9999 297.4974 99999999.9999 99999999.9999 300.8582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 PRESSURE: 84050 3.34269e+13 -2.73278e+08 2268.17 -4.69634e+13 7.7091e+07 -852.799 3.72944e+13 3.94977e+07 14041.8 GPRESSURE: 84050 3.34269e+13 -2.73278e+08 2307.74 -4.69634e+13 7.7091e+07 -894.689 3.72944e+13 3.94977e+07 14017.3 PRESSAVG: 84050 3.34269e+13 -2.73279e+08 2023.65 -4.69634e+13 7.70914e+07 -1285.29 3.72944e+13 3.94996e+07 14418.2 GPRESSAVG: 84050 3.34269e+13 -2.73279e+08 2026.76 -4.69634e+13 7.70914e+07 -1282.18 3.72944e+13 3.94996e+07 14411.3 ENERGY: 84050 7195.5179 13007.3448 5909.9418 91.0664 -31396.0640 99999999.9999 0.0000 0.0000 8315.1528 99999999.9999 296.8905 99999999.9999 99999999.9999 299.3405 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84100 3.34269e+13 -2.73279e+08 1322.18 -4.69634e+13 7.7092e+07 -890.208 3.72944e+13 3.95007e+07 14621.3 GPRESSURE: 84100 3.34269e+13 -2.73279e+08 1419.22 -4.69634e+13 7.70919e+07 -939.242 3.72944e+13 3.95007e+07 14576.4 PRESSAVG: 84100 3.34269e+13 -2.73279e+08 2099.53 -4.69634e+13 7.70914e+07 -1146.02 3.72944e+13 3.94989e+07 14442.3 GPRESSAVG: 84100 3.34269e+13 -2.73279e+08 2099 -4.69634e+13 7.70914e+07 -1154.56 3.72944e+13 3.94989e+07 14442.8 ENERGY: 84100 7160.8087 13051.0805 5869.1192 98.4946 -31374.4378 99999999.9999 0.0000 0.0000 8398.6958 99999999.9999 299.8734 99999999.9999 99999999.9999 299.3419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84150 3.34269e+13 -2.73278e+08 1706.03 -4.69634e+13 7.70921e+07 -1283.66 3.72944e+13 3.94992e+07 14300.6 GPRESSURE: 84150 3.34269e+13 -2.73278e+08 1746.77 -4.69634e+13 7.7092e+07 -1248.32 3.72944e+13 3.94992e+07 14219.8 PRESSAVG: 84150 3.34269e+13 -2.73279e+08 1520.64 -4.69634e+13 7.70917e+07 -1196.63 3.72944e+13 3.94998e+07 13952.7 GPRESSAVG: 84150 3.34269e+13 -2.73279e+08 1524.25 -4.69634e+13 7.70917e+07 -1193.85 3.72944e+13 3.94998e+07 13945.4 ENERGY: 84150 7203.3712 12986.5558 5842.6315 83.2221 -31368.9586 99999999.9999 0.0000 0.0000 8427.0481 99999999.9999 300.8857 99999999.9999 99999999.9999 299.8518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84200 3.34269e+13 -2.73278e+08 2945.13 -4.69634e+13 7.70916e+07 -1763.42 3.72944e+13 3.94994e+07 14361 GPRESSURE: 84200 3.34269e+13 -2.73278e+08 2917.9 -4.69634e+13 7.70916e+07 -1720.11 3.72944e+13 3.94992e+07 14412.7 PRESSAVG: 84200 3.34269e+13 -2.73279e+08 2155.55 -4.69634e+13 7.70915e+07 -1444.22 3.72944e+13 3.94995e+07 14324.8 GPRESSAVG: 84200 3.34269e+13 -2.73279e+08 2149.98 -4.69634e+13 7.70915e+07 -1444.92 3.72944e+13 3.94995e+07 14322.7 ENERGY: 84200 7212.3567 12971.3999 5866.0187 93.9160 -31387.7680 99999999.9999 0.0000 0.0000 8357.6664 99999999.9999 298.4085 99999999.9999 99999999.9999 298.6502 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84250 3.34269e+13 -2.73278e+08 1963.67 -4.69634e+13 7.70916e+07 -1840.59 3.72944e+13 3.95006e+07 14395.8 GPRESSURE: 84250 3.34269e+13 -2.73278e+08 2031.4 -4.69634e+13 7.70916e+07 -1805.27 3.72944e+13 3.95006e+07 14384.6 PRESSAVG: 84250 3.34269e+13 -2.73279e+08 1994.2 -4.69634e+13 7.70915e+07 -1535.72 3.72944e+13 3.94993e+07 13745 GPRESSAVG: 84250 3.34269e+13 -2.73279e+08 2003.1 -4.69634e+13 7.70915e+07 -1539.14 3.72944e+13 3.94993e+07 13743.5 ENERGY: 84250 7199.5828 12932.5712 5880.8581 101.6139 -31372.4729 99999999.9999 0.0000 0.0000 8449.2933 99999999.9999 301.6800 99999999.9999 99999999.9999 299.3613 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84300 3.34269e+13 -2.73278e+08 1671.62 -4.69634e+13 7.7092e+07 -1438.05 3.72944e+13 3.94993e+07 14538.1 GPRESSURE: 84300 3.34269e+13 -2.73278e+08 1680.31 -4.69634e+13 7.7092e+07 -1452.35 3.72944e+13 3.94992e+07 14536.6 PRESSAVG: 84300 3.34269e+13 -2.73278e+08 1846.08 -4.69634e+13 7.70918e+07 -1451.75 3.72944e+13 3.94994e+07 14662.8 GPRESSAVG: 84300 3.34269e+13 -2.73278e+08 1845.92 -4.69634e+13 7.70918e+07 -1451.82 3.72944e+13 3.94994e+07 14657.7 ENERGY: 84300 7179.3739 13081.5078 5857.9546 87.5543 -31381.4725 99999999.9999 0.0000 0.0000 8261.9385 99999999.9999 294.9905 99999999.9999 99999999.9999 297.4000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84350 3.34269e+13 -2.73278e+08 2306.95 -4.69634e+13 7.70915e+07 -663.609 3.72944e+13 3.94991e+07 13833.8 GPRESSURE: 84350 3.34269e+13 -2.73278e+08 2240.94 -4.69634e+13 7.70915e+07 -663.127 3.72944e+13 3.94991e+07 13855.4 PRESSAVG: 84350 3.34269e+13 -2.73278e+08 1892.7 -4.69634e+13 7.70914e+07 -882.682 3.72944e+13 3.94992e+07 14341.7 GPRESSAVG: 84350 3.34269e+13 -2.73278e+08 1887.51 -4.69634e+13 7.70914e+07 -882.571 3.72944e+13 3.94992e+07 14342.7 ENERGY: 84350 7136.8825 12915.9445 5852.8567 97.5421 -31370.7628 99999999.9999 0.0000 0.0000 8356.4452 99999999.9999 298.3649 99999999.9999 99999999.9999 296.5612 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 2874.02 LOAD: AVG 3.0015 MAX 3.21313 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.971433 LDB: TIME 2874.02 LOAD: AVG 3.0015 MAX 3.05999 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.971433 PRESSURE: 84400 3.34269e+13 -2.73279e+08 2475.34 -4.69634e+13 7.70913e+07 -1870.22 3.72944e+13 3.94991e+07 15443.1 GPRESSURE: 84400 3.34269e+13 -2.73279e+08 2454.9 -4.69634e+13 7.70914e+07 -1813.13 3.72944e+13 3.94991e+07 15429 PRESSAVG: 84400 3.34269e+13 -2.73279e+08 1899.4 -4.69634e+13 7.70914e+07 -1242.01 3.72944e+13 3.9499e+07 14222 GPRESSAVG: 84400 3.34269e+13 -2.73279e+08 1900.24 -4.69634e+13 7.70914e+07 -1239.32 3.72944e+13 3.9499e+07 14215.8 ENERGY: 84400 7226.0427 12948.2839 5843.2826 92.4041 -31373.2327 99999999.9999 0.0000 0.0000 8311.2709 99999999.9999 296.7519 99999999.9999 99999999.9999 297.5178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84450 3.34269e+13 -2.73279e+08 1770.01 -4.69634e+13 7.70914e+07 -1728.64 3.72944e+13 3.95001e+07 14831.9 GPRESSURE: 84450 3.34269e+13 -2.73279e+08 1716.53 -4.69634e+13 7.70914e+07 -1742.41 3.72944e+13 3.95001e+07 14841 PRESSAVG: 84450 3.34269e+13 -2.73279e+08 1684.32 -4.69634e+13 7.70916e+07 -1573.13 3.72944e+13 3.9499e+07 14467.2 GPRESSAVG: 84450 3.34269e+13 -2.73279e+08 1684.36 -4.69634e+13 7.70916e+07 -1564.99 3.72944e+13 3.9499e+07 14465.2 ENERGY: 84450 7205.2426 12982.2825 5861.1905 86.2081 -31364.7681 99999999.9999 0.0000 0.0000 8459.2881 99999999.9999 302.0369 99999999.9999 99999999.9999 298.2885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84500 3.34269e+13 -2.73279e+08 2149.33 -4.69634e+13 7.7093e+07 -842.623 3.72944e+13 3.94993e+07 14123.1 GPRESSURE: 84500 3.34269e+13 -2.73279e+08 2122.89 -4.69634e+13 7.70929e+07 -793.026 3.72944e+13 3.94992e+07 14142.6 PRESSAVG: 84500 3.34269e+13 -2.73279e+08 1957.29 -4.69634e+13 7.70919e+07 -1160.99 3.72944e+13 3.94996e+07 14214.6 GPRESSAVG: 84500 3.34269e+13 -2.73279e+08 1955.27 -4.69634e+13 7.70919e+07 -1165.54 3.72944e+13 3.94995e+07 14212.2 TIMING: 84500 CPU: 2851.38, 0.033362/step Wall: 2851.38, 0.033362/step, 1.54299 hours remaining, 70195 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84500 7211.9828 12986.5038 5851.1253 90.7941 -31412.4986 99999999.9999 0.0000 0.0000 8456.0211 99999999.9999 301.9202 99999999.9999 99999999.9999 299.9819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84550 3.34269e+13 -2.73278e+08 1879.89 -4.69634e+13 7.70914e+07 -1598.77 3.72944e+13 3.94975e+07 13463.9 GPRESSURE: 84550 3.34269e+13 -2.73278e+08 1877.67 -4.69634e+13 7.70914e+07 -1633.11 3.72944e+13 3.94975e+07 13435.7 PRESSAVG: 84550 3.34269e+13 -2.73279e+08 1755.7 -4.69634e+13 7.70913e+07 -1246.75 3.72944e+13 3.94992e+07 14131.9 GPRESSAVG: 84550 3.34269e+13 -2.73279e+08 1759.17 -4.69634e+13 7.70913e+07 -1246.86 3.72944e+13 3.94992e+07 14125.4 ENERGY: 84550 7185.5732 13068.4411 5789.8554 93.3485 -31364.9370 99999999.9999 0.0000 0.0000 8371.3404 99999999.9999 298.8967 99999999.9999 99999999.9999 300.0454 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84600 3.34269e+13 -2.73279e+08 1826.97 -4.69634e+13 7.70914e+07 -1209.15 3.72944e+13 3.94983e+07 14658.6 GPRESSURE: 84600 3.34269e+13 -2.73279e+08 1790.24 -4.69634e+13 7.70914e+07 -1171.56 3.72944e+13 3.94983e+07 14628 PRESSAVG: 84600 3.34269e+13 -2.73279e+08 1916.99 -4.69634e+13 7.70917e+07 -1352.98 3.72944e+13 3.9499e+07 14215.5 GPRESSAVG: 84600 3.34269e+13 -2.73279e+08 1920.93 -4.69634e+13 7.70917e+07 -1355.29 3.72944e+13 3.9499e+07 14213.1 ENERGY: 84600 7114.4369 13062.2991 5841.2467 91.8692 -31344.1867 99999999.9999 0.0000 0.0000 8451.8621 99999999.9999 301.7717 99999999.9999 99999999.9999 301.8988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84650 3.34269e+13 -2.73279e+08 1551.77 -4.69634e+13 7.70912e+07 -1326.64 3.72944e+13 3.94991e+07 14179.3 GPRESSURE: 84650 3.34269e+13 -2.73279e+08 1546.34 -4.69634e+13 7.70912e+07 -1280.08 3.72944e+13 3.94991e+07 14231.1 PRESSAVG: 84650 3.34269e+13 -2.73279e+08 1799.82 -4.69634e+13 7.70915e+07 -1303.86 3.72944e+13 3.94994e+07 14448.7 GPRESSAVG: 84650 3.34269e+13 -2.73279e+08 1802.11 -4.69634e+13 7.70915e+07 -1301.59 3.72944e+13 3.94994e+07 14448.1 ENERGY: 84650 7175.8730 12987.2293 5890.7856 85.4712 -31367.3044 99999999.9999 0.0000 0.0000 8480.1860 99999999.9999 302.7830 99999999.9999 99999999.9999 301.7193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84700 3.34269e+13 -2.73279e+08 2349.52 -4.69634e+13 7.70911e+07 -1276.94 3.72944e+13 3.94977e+07 14041.5 GPRESSURE: 84700 3.34269e+13 -2.73279e+08 2267.45 -4.69634e+13 7.70912e+07 -1316.9 3.72944e+13 3.94977e+07 14025.8 PRESSAVG: 84700 3.34269e+13 -2.73279e+08 2038.06 -4.69634e+13 7.70916e+07 -1383.18 3.72944e+13 3.94993e+07 14195.2 GPRESSAVG: 84700 3.34269e+13 -2.73279e+08 2033.64 -4.69634e+13 7.70916e+07 -1382.97 3.72944e+13 3.94993e+07 14194.3 ENERGY: 84700 7210.1781 13025.3525 5871.4066 90.7071 -31388.8674 99999999.9999 0.0000 0.0000 8475.8027 99999999.9999 302.6265 99999999.9999 99999999.9999 300.7712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84750 3.34269e+13 -2.73278e+08 1970.49 -4.69634e+13 7.70916e+07 -1304.4 3.72944e+13 3.94989e+07 13593.5 GPRESSURE: 84750 3.34269e+13 -2.73278e+08 1975.73 -4.69634e+13 7.70916e+07 -1297.7 3.72944e+13 3.9499e+07 13595.7 PRESSAVG: 84750 3.34269e+13 -2.73278e+08 1969.73 -4.69634e+13 7.70913e+07 -1186.36 3.72944e+13 3.94993e+07 14181.4 GPRESSAVG: 84750 3.34269e+13 -2.73278e+08 1969.67 -4.69634e+13 7.70913e+07 -1183.85 3.72944e+13 3.94993e+07 14177.4 ENERGY: 84750 7224.8711 13006.7551 5858.5881 88.1751 -31379.3610 99999999.9999 0.0000 0.0000 8448.7969 99999999.9999 301.6623 99999999.9999 99999999.9999 300.4370 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84800 3.34269e+13 -2.73279e+08 2118.56 -4.69634e+13 7.7092e+07 -1131.39 3.72944e+13 3.94985e+07 14384 GPRESSURE: 84800 3.34269e+13 -2.73279e+08 2176.57 -4.69634e+13 7.70919e+07 -1187.57 3.72944e+13 3.94986e+07 14410.8 PRESSAVG: 84800 3.34269e+13 -2.73278e+08 2057.25 -4.69634e+13 7.70913e+07 -1115.81 3.72944e+13 3.94992e+07 14439.5 GPRESSAVG: 84800 3.34269e+13 -2.73278e+08 2058.8 -4.69634e+13 7.70913e+07 -1119.95 3.72944e+13 3.94992e+07 14434.9 ENERGY: 84800 7224.2732 13044.7093 5896.0287 91.5459 -31379.7829 99999999.9999 0.0000 0.0000 8350.9371 99999999.9999 298.1682 99999999.9999 99999999.9999 300.1642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84850 3.34269e+13 -2.73279e+08 2068.31 -4.69634e+13 7.70917e+07 -1513.35 3.72944e+13 3.95007e+07 13202 GPRESSURE: 84850 3.34269e+13 -2.73279e+08 2073.17 -4.69634e+13 7.70918e+07 -1518.08 3.72944e+13 3.95007e+07 13179.7 PRESSAVG: 84850 3.34269e+13 -2.73279e+08 1968.28 -4.69634e+13 7.70915e+07 -1231.17 3.72944e+13 3.94993e+07 14232.8 GPRESSAVG: 84850 3.34269e+13 -2.73279e+08 1966.99 -4.69634e+13 7.70915e+07 -1227.87 3.72944e+13 3.94993e+07 14230.4 ENERGY: 84850 7242.3541 13006.7291 5833.0050 100.9980 -31355.2098 99999999.9999 0.0000 0.0000 8414.9219 99999999.9999 300.4528 99999999.9999 99999999.9999 299.5108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84900 3.34269e+13 -2.73279e+08 1591.66 -4.69634e+13 7.70912e+07 -1440.39 3.72944e+13 3.94993e+07 13644.6 GPRESSURE: 84900 3.34269e+13 -2.73279e+08 1627.81 -4.69634e+13 7.70912e+07 -1434.33 3.72944e+13 3.94993e+07 13679.1 PRESSAVG: 84900 3.34269e+13 -2.73279e+08 1809.28 -4.69634e+13 7.70917e+07 -1240.01 3.72944e+13 3.94993e+07 14332.6 GPRESSAVG: 84900 3.34269e+13 -2.73279e+08 1810.2 -4.69634e+13 7.70917e+07 -1241.04 3.72944e+13 3.94992e+07 14324.5 ENERGY: 84900 7262.2719 13058.5280 5804.1901 90.9044 -31360.6548 99999999.9999 0.0000 0.0000 8296.3356 99999999.9999 296.2187 99999999.9999 99999999.9999 298.9415 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 84950 3.34269e+13 -2.73278e+08 2433.52 -4.69634e+13 7.70904e+07 -366.909 3.72944e+13 3.95006e+07 15281.7 GPRESSURE: 84950 3.34269e+13 -2.73278e+08 2496.62 -4.69634e+13 7.70904e+07 -417.209 3.72944e+13 3.95005e+07 15207.4 PRESSAVG: 84950 3.34269e+13 -2.73279e+08 1889.37 -4.69634e+13 7.70914e+07 -1267.26 3.72944e+13 3.94992e+07 14299.2 GPRESSAVG: 84950 3.34269e+13 -2.73279e+08 1892 -4.69634e+13 7.70914e+07 -1268.75 3.72944e+13 3.94992e+07 14297.6 ENERGY: 84950 7203.1619 12958.2110 5803.1876 95.6311 -31378.7603 99999999.9999 0.0000 0.0000 8531.2889 99999999.9999 304.6076 99999999.9999 99999999.9999 300.8513 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 3.34269e+13 -2.73279e+08 1302.46 -4.69634e+13 7.70916e+07 -721.549 3.72944e+13 3.94984e+07 14253.7 GPRESSURE: 85000 3.34269e+13 -2.73279e+08 1297.58 -4.69634e+13 7.70915e+07 -639.599 3.72944e+13 3.94982e+07 14354 PRESSAVG: 85000 3.34269e+13 -2.73279e+08 1767.02 -4.69634e+13 7.70918e+07 -1271.63 3.72944e+13 3.94997e+07 14370.3 GPRESSAVG: 85000 3.34269e+13 -2.73279e+08 1767.14 -4.69634e+13 7.70918e+07 -1277.22 3.72944e+13 3.94997e+07 14367.2 TIMING: 85000 CPU: 2867.99, 0.0332072/step Wall: 2867.99, 0.0332072/step, 1.53122 hours remaining, 70393 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 7182.8870 13045.0990 5799.9771 92.8670 -31359.7604 99999999.9999 0.0000 0.0000 8414.8030 99999999.9999 300.4485 99999999.9999 99999999.9999 300.2346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 85050 3.34269e+13 -2.73279e+08 1112.04 -4.69634e+13 7.70912e+07 -1518.59 3.72944e+13 3.94991e+07 14922.7 GPRESSURE: 85050 3.34269e+13 -2.73279e+08 1161.91 -4.69634e+13 7.70913e+07 -1534.83 3.72944e+13 3.94991e+07 14902.6 PRESSAVG: 85050 3.34269e+13 -2.73279e+08 2136.41 -4.69634e+13 7.70914e+07 -1407.73 3.72944e+13 3.94994e+07 14011.5 GPRESSAVG: 85050 3.34269e+13 -2.73279e+08 2135.29 -4.69634e+13 7.70914e+07 -1404.25 3.72944e+13 3.94994e+07 14011.1 ENERGY: 85050 7222.4139 13016.5958 5831.2755 91.9571 -31370.3283 99999999.9999 0.0000 0.0000 8455.0184 99999999.9999 301.8844 99999999.9999 99999999.9999 300.1775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85100 3.34269e+13 -2.73279e+08 2298.55 -4.69634e+13 7.70921e+07 -1159.46 3.72944e+13 3.94986e+07 13171.3 GPRESSURE: 85100 3.34269e+13 -2.73278e+08 2302.32 -4.69634e+13 7.70921e+07 -1149.17 3.72944e+13 3.94986e+07 13205.4 PRESSAVG: 85100 3.34269e+13 -2.73279e+08 1847.5 -4.69634e+13 7.70916e+07 -1276.33 3.72944e+13 3.94989e+07 14366.5 GPRESSAVG: 85100 3.34269e+13 -2.73279e+08 1849.48 -4.69634e+13 7.70916e+07 -1277.35 3.72944e+13 3.94989e+07 14361.8 ENERGY: 85100 7252.6885 13037.3919 5820.6404 94.0381 -31365.4163 99999999.9999 0.0000 0.0000 8311.6260 99999999.9999 296.7646 99999999.9999 99999999.9999 299.5191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85150 3.34269e+13 -2.73279e+08 805.428 -4.69634e+13 7.70923e+07 -1746.96 3.72944e+13 3.94994e+07 14851 GPRESSURE: 85150 3.34269e+13 -2.73279e+08 835.575 -4.69634e+13 7.70923e+07 -1708.34 3.72944e+13 3.94993e+07 14846.1 PRESSAVG: 85150 3.34269e+13 -2.73278e+08 1939.62 -4.69634e+13 7.70914e+07 -1308.74 3.72944e+13 3.94995e+07 14552.1 GPRESSAVG: 85150 3.34269e+13 -2.73278e+08 1941.39 -4.69634e+13 7.70914e+07 -1306.63 3.72944e+13 3.94995e+07 14550.2 ENERGY: 85150 7233.3681 13048.1621 5840.0308 80.1817 -31362.6903 99999999.9999 0.0000 0.0000 8423.4495 99999999.9999 300.7572 99999999.9999 99999999.9999 299.9261 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85200 3.34269e+13 -2.73279e+08 2192.77 -4.69634e+13 7.70908e+07 -941.577 3.72944e+13 3.94982e+07 13183.2 GPRESSURE: 85200 3.34269e+13 -2.73279e+08 2154.02 -4.69634e+13 7.70907e+07 -864.509 3.72944e+13 3.94982e+07 13219.8 PRESSAVG: 85200 3.34269e+13 -2.73279e+08 1858.14 -4.69634e+13 7.70915e+07 -963.774 3.72944e+13 3.9499e+07 14216.7 GPRESSAVG: 85200 3.34269e+13 -2.73279e+08 1855.7 -4.69634e+13 7.70915e+07 -965.501 3.72944e+13 3.9499e+07 14211.1 ENERGY: 85200 7185.8540 12990.7944 5866.5063 105.1347 -31399.4703 99999999.9999 0.0000 0.0000 8473.6054 99999999.9999 302.5480 99999999.9999 99999999.9999 301.2317 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85250 3.34269e+13 -2.73279e+08 1842.03 -4.69634e+13 7.70913e+07 -1030.77 3.72944e+13 3.95005e+07 13454.8 GPRESSURE: 85250 3.34269e+13 -2.73279e+08 1876.1 -4.69634e+13 7.70914e+07 -1080.49 3.72944e+13 3.95004e+07 13481.7 PRESSAVG: 85250 3.34269e+13 -2.73279e+08 1840.27 -4.69634e+13 7.70915e+07 -1026.62 3.72944e+13 3.94992e+07 13924.3 GPRESSAVG: 85250 3.34269e+13 -2.73279e+08 1841.43 -4.69634e+13 7.70915e+07 -1025.24 3.72944e+13 3.94992e+07 13921.1 ENERGY: 85250 7186.2035 13090.1520 5868.2542 98.1993 -31387.6887 99999999.9999 0.0000 0.0000 8383.0141 99999999.9999 299.3135 99999999.9999 99999999.9999 301.1290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85300 3.34269e+13 -2.73279e+08 2130.46 -4.69634e+13 7.70906e+07 -1584.7 3.72944e+13 3.95001e+07 14008.9 GPRESSURE: 85300 3.34269e+13 -2.73279e+08 2115 -4.69634e+13 7.70906e+07 -1557.51 3.72944e+13 3.95001e+07 14077.9 PRESSAVG: 85300 3.34269e+13 -2.73278e+08 2118.57 -4.69634e+13 7.70914e+07 -1550.93 3.72944e+13 3.94992e+07 14508.9 GPRESSAVG: 85300 3.34269e+13 -2.73278e+08 2118.81 -4.69634e+13 7.70914e+07 -1555.9 3.72944e+13 3.94992e+07 14507.4 ENERGY: 85300 7176.2483 12984.9784 5815.7926 93.5304 -31384.8693 99999999.9999 0.0000 0.0000 8456.8365 99999999.9999 301.9493 99999999.9999 99999999.9999 301.1915 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85350 3.34269e+13 -2.73279e+08 1796.56 -4.69634e+13 7.70918e+07 -1027.02 3.72944e+13 3.94992e+07 13704.4 GPRESSURE: 85350 3.34269e+13 -2.73279e+08 1842.16 -4.69634e+13 7.70917e+07 -1078.72 3.72944e+13 3.94992e+07 13711.4 PRESSAVG: 85350 3.34269e+13 -2.73279e+08 1807.15 -4.69634e+13 7.70909e+07 -1464.25 3.72944e+13 3.94992e+07 13936.8 GPRESSAVG: 85350 3.34269e+13 -2.73279e+08 1806.34 -4.69634e+13 7.70909e+07 -1461 3.72944e+13 3.94992e+07 13930.9 ENERGY: 85350 7190.1977 13036.4004 5834.2263 81.6710 -31392.8349 99999999.9999 0.0000 0.0000 8434.1824 99999999.9999 301.1405 99999999.9999 99999999.9999 300.2394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85400 3.34269e+13 -2.73279e+08 2422.7 -4.69634e+13 7.70924e+07 -1351.74 3.72944e+13 3.94987e+07 15219.1 GPRESSURE: 85400 3.34269e+13 -2.73279e+08 2443.82 -4.69634e+13 7.70925e+07 -1404.38 3.72944e+13 3.94986e+07 15259.3 PRESSAVG: 85400 3.34269e+13 -2.73279e+08 2071.43 -4.69634e+13 7.70915e+07 -1228.27 3.72944e+13 3.94991e+07 14533.7 GPRESSAVG: 85400 3.34269e+13 -2.73279e+08 2071.46 -4.69634e+13 7.70915e+07 -1232.16 3.72944e+13 3.94991e+07 14527 ENERGY: 85400 7217.6260 13048.0997 5808.3037 95.2678 -31396.1037 99999999.9999 0.0000 0.0000 8456.5146 99999999.9999 301.9378 99999999.9999 99999999.9999 299.9788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85450 3.34269e+13 -2.73279e+08 1890.57 -4.69634e+13 7.70913e+07 -1653.37 3.72944e+13 3.94982e+07 15063.6 GPRESSURE: 85450 3.34269e+13 -2.73279e+08 1884.78 -4.69634e+13 7.70914e+07 -1617.35 3.72944e+13 3.94983e+07 15050.7 PRESSAVG: 85450 3.34269e+13 -2.73278e+08 1657.73 -4.69634e+13 7.70912e+07 -875.64 3.72944e+13 3.94995e+07 14431.7 GPRESSAVG: 85450 3.34269e+13 -2.73278e+08 1659.59 -4.69634e+13 7.70912e+07 -870.267 3.72944e+13 3.94995e+07 14430.2 ENERGY: 85450 7211.2523 13017.2327 5817.1729 88.2086 -31361.0974 99999999.9999 0.0000 0.0000 8371.1726 99999999.9999 298.8907 99999999.9999 99999999.9999 300.2327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85500 3.34269e+13 -2.73278e+08 2102.41 -4.69634e+13 7.70905e+07 -1575.72 3.72944e+13 3.94987e+07 15055.3 GPRESSURE: 85500 3.34269e+13 -2.73278e+08 2031.46 -4.69634e+13 7.70904e+07 -1518.02 3.72944e+13 3.94987e+07 15089.9 PRESSAVG: 85500 3.34269e+13 -2.73278e+08 2052.28 -4.69634e+13 7.70913e+07 -1560.56 3.72944e+13 3.94995e+07 14169.4 GPRESSAVG: 85500 3.34269e+13 -2.73278e+08 2050.02 -4.69634e+13 7.70913e+07 -1560.22 3.72944e+13 3.94995e+07 14166.5 TIMING: 85500 CPU: 2884.52, 0.0330734/step Wall: 2884.52, 0.0330734/step, 1.52046 hours remaining, 70303 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85500 7219.2968 12992.1308 5813.8059 99.2700 -31404.3150 99999999.9999 0.0000 0.0000 8408.5198 99999999.9999 300.2242 99999999.9999 99999999.9999 299.1012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85550 3.34269e+13 -2.73279e+08 1830.13 -4.69634e+13 7.70899e+07 -875.811 3.72944e+13 3.9498e+07 13555.9 GPRESSURE: 85550 3.34269e+13 -2.73279e+08 1851.07 -4.69634e+13 7.709e+07 -830.451 3.72944e+13 3.94979e+07 13570.7 PRESSAVG: 85550 3.34269e+13 -2.73279e+08 1985.55 -4.69634e+13 7.70914e+07 -1224.82 3.72944e+13 3.94995e+07 14493 GPRESSAVG: 85550 3.34269e+13 -2.73279e+08 1985.77 -4.69634e+13 7.70914e+07 -1224.13 3.72944e+13 3.94995e+07 14491.6 ENERGY: 85550 7149.9544 13146.3989 5845.6698 97.0908 -31393.9400 99999999.9999 0.0000 0.0000 8352.7892 99999999.9999 298.2343 99999999.9999 99999999.9999 299.8403 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85600 3.34269e+13 -2.73279e+08 2152.92 -4.69634e+13 7.70909e+07 -1098.16 3.72944e+13 3.94994e+07 12733.7 GPRESSURE: 85600 3.34269e+13 -2.73279e+08 2112.8 -4.69634e+13 7.70909e+07 -1022.69 3.72944e+13 3.94995e+07 12702.9 PRESSAVG: 85600 3.34269e+13 -2.73279e+08 2249.58 -4.69634e+13 7.70915e+07 -1271.95 3.72944e+13 3.94992e+07 14338.1 GPRESSAVG: 85600 3.34269e+13 -2.73279e+08 2249.58 -4.69634e+13 7.70915e+07 -1273.14 3.72944e+13 3.94992e+07 14332.5 ENERGY: 85600 7176.5288 13004.8634 5835.1061 97.7686 -31350.8009 99999999.9999 0.0000 0.0000 8324.3786 99999999.9999 297.2199 99999999.9999 99999999.9999 298.5435 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85650 3.34269e+13 -2.73278e+08 2110.92 -4.69634e+13 7.70912e+07 -1283.4 3.72944e+13 3.95003e+07 14700.9 GPRESSURE: 85650 3.34269e+13 -2.73278e+08 2082.06 -4.69634e+13 7.70912e+07 -1317.84 3.72944e+13 3.95004e+07 14714.3 PRESSAVG: 85650 3.34269e+13 -2.73279e+08 2088.29 -4.69634e+13 7.70915e+07 -1215.42 3.72944e+13 3.94987e+07 13976.5 GPRESSAVG: 85650 3.34269e+13 -2.73279e+08 2087.63 -4.69634e+13 7.70915e+07 -1213.56 3.72944e+13 3.94987e+07 13969.7 ENERGY: 85650 7197.2202 13010.9209 5798.9222 90.0901 -31380.0079 99999999.9999 0.0000 0.0000 8282.7541 99999999.9999 295.7337 99999999.9999 99999999.9999 298.1161 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85700 3.34269e+13 -2.73278e+08 1922.97 -4.69634e+13 7.70925e+07 -1422.08 3.72944e+13 3.95006e+07 13122.2 GPRESSURE: 85700 3.34269e+13 -2.73278e+08 1899.67 -4.69634e+13 7.70925e+07 -1429.59 3.72944e+13 3.95007e+07 13209.3 PRESSAVG: 85700 3.34269e+13 -2.73278e+08 1682.37 -4.69634e+13 7.70916e+07 -1226.51 3.72944e+13 3.94995e+07 14082.1 GPRESSAVG: 85700 3.34269e+13 -2.73278e+08 1685.99 -4.69634e+13 7.70916e+07 -1227.7 3.72944e+13 3.94995e+07 14081 ENERGY: 85700 7194.5132 13039.0292 5790.9726 92.7617 -31352.6379 99999999.9999 0.0000 0.0000 8242.7807 99999999.9999 294.3065 99999999.9999 99999999.9999 296.1434 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85750 3.34269e+13 -2.73279e+08 1233.47 -4.69634e+13 7.70923e+07 -916.462 3.72944e+13 3.95006e+07 14938 GPRESSURE: 85750 3.34269e+13 -2.7328e+08 1208.25 -4.69634e+13 7.70923e+07 -965.285 3.72944e+13 3.95005e+07 14986.6 PRESSAVG: 85750 3.34269e+13 -2.73279e+08 1801.41 -4.69634e+13 7.70916e+07 -1204.11 3.72944e+13 3.94994e+07 14690.7 GPRESSAVG: 85750 3.34269e+13 -2.73279e+08 1802.04 -4.69634e+13 7.70916e+07 -1205.46 3.72944e+13 3.94994e+07 14686.7 ENERGY: 85750 7235.8870 12904.5331 5798.3281 87.5576 -31380.7315 99999999.9999 0.0000 0.0000 8268.8725 99999999.9999 295.2381 99999999.9999 99999999.9999 296.7709 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85800 3.34269e+13 -2.73278e+08 2089.07 -4.69634e+13 7.70912e+07 -1379.45 3.72944e+13 3.94972e+07 15306.9 GPRESSURE: 85800 3.34269e+13 -2.73278e+08 2000.34 -4.69634e+13 7.70912e+07 -1418.5 3.72944e+13 3.94972e+07 15269.6 PRESSAVG: 85800 3.34269e+13 -2.73279e+08 1979.59 -4.69634e+13 7.70917e+07 -1314.78 3.72944e+13 3.94992e+07 14274.9 GPRESSAVG: 85800 3.34269e+13 -2.73279e+08 1980.12 -4.69634e+13 7.70917e+07 -1311.27 3.72944e+13 3.94992e+07 14270.1 ENERGY: 85800 7154.1796 12998.0806 5818.7894 95.5151 -31358.1010 99999999.9999 0.0000 0.0000 8267.3513 99999999.9999 295.1838 99999999.9999 99999999.9999 296.3522 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85850 3.34269e+13 -2.73279e+08 1864.81 -4.69634e+13 7.70911e+07 -1403.34 3.72944e+13 3.94997e+07 14813.5 GPRESSURE: 85850 3.34269e+13 -2.73279e+08 1845.94 -4.69634e+13 7.70911e+07 -1418.47 3.72944e+13 3.94996e+07 14824.1 PRESSAVG: 85850 3.34269e+13 -2.73278e+08 1749.47 -4.69634e+13 7.70913e+07 -1424.87 3.72944e+13 3.94996e+07 14525.1 GPRESSAVG: 85850 3.34269e+13 -2.73278e+08 1748.81 -4.69634e+13 7.70913e+07 -1429.1 3.72944e+13 3.94996e+07 14520 ENERGY: 85850 7099.6777 13094.2458 5792.5671 90.5327 -31371.1535 99999999.9999 0.0000 0.0000 8273.0633 99999999.9999 295.3877 99999999.9999 99999999.9999 296.9849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85900 3.34269e+13 -2.73279e+08 1430.03 -4.69634e+13 7.70916e+07 -1573.49 3.72944e+13 3.94995e+07 14698.7 GPRESSURE: 85900 3.34269e+13 -2.73279e+08 1407.78 -4.69634e+13 7.70915e+07 -1589.56 3.72944e+13 3.94996e+07 14745 PRESSAVG: 85900 3.34269e+13 -2.73279e+08 1680.72 -4.69634e+13 7.70915e+07 -1434.22 3.72944e+13 3.94996e+07 14194.5 GPRESSAVG: 85900 3.34269e+13 -2.73279e+08 1681.86 -4.69634e+13 7.70915e+07 -1433.5 3.72944e+13 3.94996e+07 14195 ENERGY: 85900 7168.6704 12945.3799 5849.4925 89.1706 -31378.2748 99999999.9999 0.0000 0.0000 8380.6482 99999999.9999 299.2290 99999999.9999 99999999.9999 296.3339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 85950 3.34269e+13 -2.73279e+08 1449.42 -4.69634e+13 7.70908e+07 -1409.69 3.72944e+13 3.94995e+07 14369.1 GPRESSURE: 85950 3.34269e+13 -2.73279e+08 1428.89 -4.69634e+13 7.70909e+07 -1386.68 3.72944e+13 3.94994e+07 14398.1 PRESSAVG: 85950 3.34269e+13 -2.73279e+08 1764.13 -4.69634e+13 7.70916e+07 -1038.11 3.72944e+13 3.94996e+07 14382.2 GPRESSAVG: 85950 3.34269e+13 -2.73279e+08 1764.24 -4.69634e+13 7.70916e+07 -1035.58 3.72944e+13 3.94996e+07 14379.7 ENERGY: 85950 7161.4910 12989.2964 5802.7612 85.2313 -31362.1078 99999999.9999 0.0000 0.0000 8378.8696 99999999.9999 299.1655 99999999.9999 99999999.9999 297.5298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86000 3.34269e+13 -2.73279e+08 2093.08 -4.69634e+13 7.70919e+07 -1278.21 3.72944e+13 3.95002e+07 13699.7 GPRESSURE: 86000 3.34269e+13 -2.73279e+08 2076.59 -4.69634e+13 7.70919e+07 -1253.89 3.72944e+13 3.95002e+07 13655.6 PRESSAVG: 86000 3.34269e+13 -2.73279e+08 1891.26 -4.69634e+13 7.70913e+07 -1367.93 3.72944e+13 3.94992e+07 14345.6 GPRESSAVG: 86000 3.34269e+13 -2.73279e+08 1891.95 -4.69634e+13 7.70913e+07 -1364.81 3.72944e+13 3.94992e+07 14339.7 TIMING: 86000 CPU: 2901.1, 0.033153/step Wall: 2901.1, 0.033153/step, 1.51951 hours remaining, 70297 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86000 7185.9260 12920.5233 5817.5870 78.9947 -31364.1476 99999999.9999 0.0000 0.0000 8412.8933 99999999.9999 300.3803 99999999.9999 99999999.9999 298.1176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86050 3.34269e+13 -2.73278e+08 1724.47 -4.69634e+13 7.70922e+07 -1184 3.72944e+13 3.94988e+07 14269.1 GPRESSURE: 86050 3.34269e+13 -2.73278e+08 1643.93 -4.69634e+13 7.70922e+07 -1160.08 3.72944e+13 3.94987e+07 14299.2 PRESSAVG: 86050 3.34269e+13 -2.73278e+08 2244.26 -4.69634e+13 7.70917e+07 -1443.64 3.72944e+13 3.94993e+07 14501.9 GPRESSAVG: 86050 3.34269e+13 -2.73278e+08 2241.48 -4.69634e+13 7.70917e+07 -1446.86 3.72944e+13 3.94993e+07 14500.5 ENERGY: 86050 7175.0646 12982.6532 5848.0947 86.3920 -31390.9482 99999999.9999 0.0000 0.0000 8378.6422 99999999.9999 299.1574 99999999.9999 99999999.9999 297.7669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86100 3.34269e+13 -2.73278e+08 1717.68 -4.69634e+13 7.70908e+07 -1852.79 3.72944e+13 3.94996e+07 15444.7 GPRESSURE: 86100 3.34269e+13 -2.73278e+08 1682.27 -4.69634e+13 7.70909e+07 -1791.27 3.72944e+13 3.94995e+07 15465.6 PRESSAVG: 86100 3.34269e+13 -2.73278e+08 1823.42 -4.69634e+13 7.70913e+07 -1344.12 3.72944e+13 3.94991e+07 14275.7 GPRESSAVG: 86100 3.34269e+13 -2.73278e+08 1824.89 -4.69634e+13 7.70913e+07 -1343.33 3.72944e+13 3.94991e+07 14272.4 ENERGY: 86100 7164.3171 13015.9112 5846.2652 89.6330 -31383.0344 99999999.9999 0.0000 0.0000 8419.4305 99999999.9999 300.6137 99999999.9999 99999999.9999 299.0606 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86150 3.34269e+13 -2.73279e+08 2032.29 -4.69634e+13 7.70915e+07 -1715.73 3.72944e+13 3.94999e+07 13647.5 GPRESSURE: 86150 3.34269e+13 -2.73279e+08 2037.25 -4.69634e+13 7.70915e+07 -1699.31 3.72944e+13 3.94999e+07 13716.1 PRESSAVG: 86150 3.34269e+13 -2.73279e+08 1862.72 -4.69634e+13 7.70912e+07 -1426.58 3.72944e+13 3.94989e+07 14079.3 GPRESSAVG: 86150 3.34269e+13 -2.73279e+08 1863.72 -4.69634e+13 7.70912e+07 -1425.49 3.72944e+13 3.94989e+07 14077.2 ENERGY: 86150 7218.6278 13023.2852 5821.0110 95.6841 -31399.2731 99999999.9999 0.0000 0.0000 8309.8651 99999999.9999 296.7017 99999999.9999 99999999.9999 299.4090 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86200 3.34269e+13 -2.73279e+08 1992.82 -4.69634e+13 7.7091e+07 -1232.57 3.72944e+13 3.94981e+07 14188.3 GPRESSURE: 86200 3.34269e+13 -2.73279e+08 1942.23 -4.69634e+13 7.7091e+07 -1207.35 3.72944e+13 3.94981e+07 14203.3 PRESSAVG: 86200 3.34269e+13 -2.73279e+08 2181.82 -4.69634e+13 7.70914e+07 -1148.5 3.72944e+13 3.94992e+07 14250.9 GPRESSAVG: 86200 3.34269e+13 -2.73279e+08 2177.23 -4.69634e+13 7.70914e+07 -1147.82 3.72944e+13 3.94992e+07 14244.4 ENERGY: 86200 7229.0358 12969.2872 5869.6542 92.0379 -31370.6405 99999999.9999 0.0000 0.0000 8395.6720 99999999.9999 299.7655 99999999.9999 99999999.9999 298.0084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86250 3.34269e+13 -2.73278e+08 2115.91 -4.69634e+13 7.70909e+07 -733.221 3.72944e+13 3.95007e+07 14397.9 GPRESSURE: 86250 3.34269e+13 -2.73278e+08 2152.57 -4.69634e+13 7.70909e+07 -704.493 3.72944e+13 3.95006e+07 14354.8 PRESSAVG: 86250 3.34269e+13 -2.73279e+08 1742.85 -4.69634e+13 7.70916e+07 -973.899 3.72944e+13 3.94994e+07 14227.7 GPRESSAVG: 86250 3.34269e+13 -2.73279e+08 1744.36 -4.69634e+13 7.70916e+07 -974.68 3.72944e+13 3.94994e+07 14224.7 ENERGY: 86250 7214.0470 13004.0795 5839.6448 100.2551 -31369.3936 99999999.9999 0.0000 0.0000 8442.2980 99999999.9999 301.4302 99999999.9999 99999999.9999 299.5834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86300 3.34269e+13 -2.73279e+08 1267.73 -4.69634e+13 7.70918e+07 -1828.13 3.72944e+13 3.94985e+07 14376.3 GPRESSURE: 86300 3.34269e+13 -2.73279e+08 1282.07 -4.69634e+13 7.70918e+07 -1843.97 3.72944e+13 3.94985e+07 14419.5 PRESSAVG: 86300 3.34269e+13 -2.73278e+08 1525.62 -4.69634e+13 7.70917e+07 -1431.46 3.72944e+13 3.94995e+07 14188.1 GPRESSAVG: 86300 3.34269e+13 -2.73278e+08 1524.53 -4.69634e+13 7.70917e+07 -1433.75 3.72944e+13 3.94995e+07 14185.8 ENERGY: 86300 7161.7206 13028.9073 5834.3897 97.8886 -31387.0669 99999999.9999 0.0000 0.0000 8409.9396 99999999.9999 300.2749 99999999.9999 99999999.9999 299.8730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86350 3.34269e+13 -2.73278e+08 2385.77 -4.69634e+13 7.70912e+07 -1340.41 3.72944e+13 3.9498e+07 14182.2 GPRESSURE: 86350 3.34269e+13 -2.73278e+08 2414.13 -4.69634e+13 7.70911e+07 -1357.4 3.72944e+13 3.94979e+07 14171.3 PRESSAVG: 86350 3.34269e+13 -2.73279e+08 1805.37 -4.69634e+13 7.7092e+07 -1237.87 3.72944e+13 3.94989e+07 14140.5 GPRESSAVG: 86350 3.34269e+13 -2.73279e+08 1805.84 -4.69634e+13 7.7092e+07 -1240.28 3.72944e+13 3.94989e+07 14137.8 ENERGY: 86350 7188.9166 13035.5038 5871.0757 93.4530 -31365.3410 99999999.9999 0.0000 0.0000 8342.4138 99999999.9999 297.8639 99999999.9999 99999999.9999 299.5784 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86400 3.34269e+13 -2.73279e+08 1736.7 -4.69634e+13 7.70917e+07 -737.627 3.72944e+13 3.94998e+07 14818.2 GPRESSURE: 86400 3.34269e+13 -2.73279e+08 1712.08 -4.69634e+13 7.70917e+07 -741.2 3.72944e+13 3.94998e+07 14774.2 PRESSAVG: 86400 3.34269e+13 -2.73278e+08 2091.37 -4.69634e+13 7.70912e+07 -1185.76 3.72944e+13 3.94996e+07 14420 GPRESSAVG: 86400 3.34269e+13 -2.73278e+08 2088.69 -4.69634e+13 7.70912e+07 -1180.87 3.72944e+13 3.94996e+07 14414.9 ENERGY: 86400 7224.9341 13000.4161 5875.2306 83.3787 -31359.5271 99999999.9999 0.0000 0.0000 8413.7814 99999999.9999 300.4120 99999999.9999 99999999.9999 299.7424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86450 3.34269e+13 -2.73279e+08 1715.24 -4.69634e+13 7.70924e+07 -1285.84 3.72944e+13 3.94996e+07 14434.8 GPRESSURE: 86450 3.34269e+13 -2.73279e+08 1716.08 -4.69634e+13 7.70924e+07 -1343.31 3.72944e+13 3.94996e+07 14434.8 PRESSAVG: 86450 3.34269e+13 -2.73279e+08 2085.73 -4.69634e+13 7.70912e+07 -1467.64 3.72944e+13 3.94991e+07 13983.9 GPRESSAVG: 86450 3.34269e+13 -2.73279e+08 2081.67 -4.69634e+13 7.70912e+07 -1468.7 3.72944e+13 3.94991e+07 13981.2 ENERGY: 86450 7231.1750 13017.8514 5858.7794 88.6456 -31422.0806 99999999.9999 0.0000 0.0000 8447.5754 99999999.9999 301.6187 99999999.9999 99999999.9999 300.1987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86500 3.34269e+13 -2.73278e+08 1525.66 -4.69634e+13 7.70918e+07 -967.684 3.72944e+13 3.95005e+07 14359.6 GPRESSURE: 86500 3.34269e+13 -2.73278e+08 1595.13 -4.69634e+13 7.70918e+07 -994.877 3.72944e+13 3.95004e+07 14346.4 PRESSAVG: 86500 3.34269e+13 -2.73278e+08 1859.3 -4.69634e+13 7.70914e+07 -1156.61 3.72944e+13 3.94997e+07 14657.3 GPRESSAVG: 86500 3.34269e+13 -2.73278e+08 1867.2 -4.69634e+13 7.70914e+07 -1153.83 3.72944e+13 3.94997e+07 14656.8 TIMING: 86500 CPU: 2917.66, 0.0331294/step Wall: 2917.66, 0.0331294/step, 1.51383 hours remaining, 70099 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86500 7203.3941 13100.6009 5875.1199 104.9090 -31385.5865 99999999.9999 0.0000 0.0000 8359.1096 99999999.9999 298.4600 99999999.9999 99999999.9999 300.1532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86550 3.34269e+13 -2.73278e+08 2115.42 -4.69634e+13 7.7091e+07 -1651.31 3.72944e+13 3.94993e+07 14371.4 GPRESSURE: 86550 3.34269e+13 -2.73278e+08 2087.97 -4.69634e+13 7.7091e+07 -1657.43 3.72944e+13 3.94994e+07 14405.8 PRESSAVG: 86550 3.34269e+13 -2.73278e+08 1899.68 -4.69634e+13 7.70912e+07 -1424.57 3.72944e+13 3.94995e+07 14160.3 GPRESSAVG: 86550 3.34269e+13 -2.73278e+08 1897.64 -4.69634e+13 7.70912e+07 -1429.25 3.72944e+13 3.94995e+07 14154.8 ENERGY: 86550 7232.2500 13062.5068 5845.4723 97.4865 -31418.8988 99999999.9999 0.0000 0.0000 8391.7142 99999999.9999 299.6241 99999999.9999 99999999.9999 299.9045 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86600 3.34269e+13 -2.73279e+08 1417.55 -4.69634e+13 7.70912e+07 -812.614 3.72944e+13 3.9498e+07 15540.3 GPRESSURE: 86600 3.34269e+13 -2.73279e+08 1438.94 -4.69634e+13 7.70912e+07 -853.866 3.72944e+13 3.9498e+07 15551.4 PRESSAVG: 86600 3.34269e+13 -2.73278e+08 1757.89 -4.69634e+13 7.70915e+07 -1059.81 3.72944e+13 3.9499e+07 13979.2 GPRESSAVG: 86600 3.34269e+13 -2.73278e+08 1755.09 -4.69634e+13 7.70915e+07 -1059.29 3.72944e+13 3.94989e+07 13976.9 ENERGY: 86600 7179.7780 13100.4974 5848.1669 99.7812 -31414.7561 99999999.9999 0.0000 0.0000 8412.4608 99999999.9999 300.3649 99999999.9999 99999999.9999 299.6504 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86650 3.34269e+13 -2.73278e+08 2512.45 -4.69634e+13 7.70915e+07 -1439.59 3.72944e+13 3.94985e+07 14060.7 GPRESSURE: 86650 3.34269e+13 -2.73278e+08 2505.79 -4.69634e+13 7.70915e+07 -1482.74 3.72944e+13 3.94985e+07 14048.6 PRESSAVG: 86650 3.34269e+13 -2.73278e+08 1535.08 -4.69634e+13 7.70916e+07 -1103.82 3.72944e+13 3.94993e+07 14577 GPRESSAVG: 86650 3.34269e+13 -2.73278e+08 1537.43 -4.69634e+13 7.70916e+07 -1105.13 3.72944e+13 3.94993e+07 14571.6 ENERGY: 86650 7163.1039 13010.3979 5888.0193 94.3969 -31403.4076 99999999.9999 0.0000 0.0000 8425.8112 99999999.9999 300.8416 99999999.9999 99999999.9999 298.7326 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86700 3.34269e+13 -2.73279e+08 1584.49 -4.69634e+13 7.70912e+07 -1417 3.72944e+13 3.94991e+07 13838.5 GPRESSURE: 86700 3.34269e+13 -2.73279e+08 1590.37 -4.69634e+13 7.70913e+07 -1321.04 3.72944e+13 3.94991e+07 13914 PRESSAVG: 86700 3.34269e+13 -2.73278e+08 2097.09 -4.69634e+13 7.70918e+07 -1369.77 3.72944e+13 3.94997e+07 14293 GPRESSAVG: 86700 3.34269e+13 -2.73278e+08 2097.27 -4.69634e+13 7.70918e+07 -1365.71 3.72944e+13 3.94997e+07 14290.8 ENERGY: 86700 7221.3788 13036.2952 5857.4075 78.7970 -31378.6739 99999999.9999 0.0000 0.0000 8323.6496 99999999.9999 297.1939 99999999.9999 99999999.9999 298.5225 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86750 3.34269e+13 -2.73279e+08 1922.18 -4.69634e+13 7.70911e+07 -1449.46 3.72944e+13 3.95004e+07 14973.7 GPRESSURE: 86750 3.34269e+13 -2.73279e+08 1899.5 -4.69634e+13 7.70911e+07 -1455.97 3.72944e+13 3.95004e+07 15014.8 PRESSAVG: 86750 3.34269e+13 -2.73279e+08 2056.5 -4.69634e+13 7.70912e+07 -1504.12 3.72944e+13 3.94996e+07 14403.8 GPRESSAVG: 86750 3.34269e+13 -2.73279e+08 2052.42 -4.69634e+13 7.70912e+07 -1505.91 3.72944e+13 3.94996e+07 14406.1 ENERGY: 86750 7210.1738 13073.5263 5839.8483 94.6319 -31394.3670 99999999.9999 0.0000 0.0000 8373.0285 99999999.9999 298.9570 99999999.9999 99999999.9999 299.4344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86800 3.34269e+13 -2.7328e+08 1399.75 -4.69634e+13 7.70918e+07 -1204.63 3.72944e+13 3.94981e+07 14697.7 GPRESSURE: 86800 3.34269e+13 -2.7328e+08 1395.44 -4.69634e+13 7.70919e+07 -1241.21 3.72944e+13 3.94981e+07 14667 PRESSAVG: 86800 3.34269e+13 -2.73279e+08 1673.46 -4.69634e+13 7.70914e+07 -1065.2 3.72944e+13 3.9499e+07 14184.1 GPRESSAVG: 86800 3.34269e+13 -2.73279e+08 1679.56 -4.69634e+13 7.70914e+07 -1065.26 3.72944e+13 3.9499e+07 14178.5 ENERGY: 86800 7202.5416 13037.3474 5817.6596 90.6754 -31418.2188 99999999.9999 0.0000 0.0000 8437.9820 99999999.9999 301.2761 99999999.9999 99999999.9999 300.2825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86850 3.34269e+13 -2.73277e+08 2563.01 -4.69634e+13 7.70921e+07 -612.096 3.72944e+13 3.94995e+07 14153.2 GPRESSURE: 86850 3.34269e+13 -2.73277e+08 2528.19 -4.69634e+13 7.7092e+07 -676.308 3.72944e+13 3.94995e+07 14134.3 PRESSAVG: 86850 3.34269e+13 -2.73279e+08 1914.98 -4.69634e+13 7.70918e+07 -1063.18 3.72944e+13 3.94988e+07 14187.6 GPRESSAVG: 86850 3.34269e+13 -2.73279e+08 1914.72 -4.69634e+13 7.70918e+07 -1061.55 3.72944e+13 3.94988e+07 14185.4 ENERGY: 86850 7176.2099 13017.5353 5826.8373 88.2010 -31393.8489 99999999.9999 0.0000 0.0000 8444.4092 99999999.9999 301.5056 99999999.9999 99999999.9999 299.6606 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86900 3.34269e+13 -2.73279e+08 1572.71 -4.69634e+13 7.7091e+07 -1187.55 3.72944e+13 3.95006e+07 14056.1 GPRESSURE: 86900 3.34269e+13 -2.73279e+08 1585.95 -4.69634e+13 7.70909e+07 -1198.5 3.72944e+13 3.95007e+07 14063.5 PRESSAVG: 86900 3.34269e+13 -2.73278e+08 1801.27 -4.69634e+13 7.70912e+07 -1442.48 3.72944e+13 3.94991e+07 14365.1 GPRESSAVG: 86900 3.34269e+13 -2.73278e+08 1801.98 -4.69634e+13 7.70912e+07 -1447.35 3.72944e+13 3.94991e+07 14359.5 ENERGY: 86900 7193.7230 12995.6904 5833.6507 88.4578 -31361.7506 99999999.9999 0.0000 0.0000 8453.3794 99999999.9999 301.8259 99999999.9999 99999999.9999 300.8639 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 86950 3.34269e+13 -2.73278e+08 2138.81 -4.69634e+13 7.70909e+07 -856.873 3.72944e+13 3.94994e+07 15589.5 GPRESSURE: 86950 3.34269e+13 -2.73278e+08 2150.34 -4.69634e+13 7.7091e+07 -845.403 3.72944e+13 3.94994e+07 15566.3 PRESSAVG: 86950 3.34269e+13 -2.73279e+08 1691.53 -4.69634e+13 7.70918e+07 -1150.36 3.72944e+13 3.94999e+07 14433 GPRESSAVG: 86950 3.34269e+13 -2.73279e+08 1691.2 -4.69634e+13 7.70918e+07 -1147.37 3.72944e+13 3.94999e+07 14429.3 ENERGY: 86950 7191.5078 12985.9769 5815.1338 84.2175 -31386.2614 99999999.9999 0.0000 0.0000 8508.8172 99999999.9999 303.8053 99999999.9999 99999999.9999 301.3249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87000 3.34269e+13 -2.73278e+08 2589.03 -4.69634e+13 7.70911e+07 -1542.86 3.72944e+13 3.94991e+07 14504.9 GPRESSURE: 87000 3.34269e+13 -2.73278e+08 2562.32 -4.69634e+13 7.70911e+07 -1460.32 3.72944e+13 3.94992e+07 14483.1 PRESSAVG: 87000 3.34269e+13 -2.73279e+08 2056.2 -4.69634e+13 7.70917e+07 -1337.91 3.72944e+13 3.94995e+07 14372.4 GPRESSAVG: 87000 3.34269e+13 -2.73279e+08 2057.29 -4.69634e+13 7.70917e+07 -1337.09 3.72944e+13 3.94995e+07 14364.9 TIMING: 87000 CPU: 2934.22, 0.0331193/step Wall: 2934.22, 0.0331193/step, 1.50877 hours remaining, 70262 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87000 7275.2990 13056.5349 5862.9821 94.5595 -31366.6425 99999999.9999 0.0000 0.0000 8312.5558 99999999.9999 296.7978 99999999.9999 99999999.9999 300.8540 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 PRESSURE: 87050 3.34269e+13 -2.73279e+08 1778.57 -4.69634e+13 7.70917e+07 -1540.89 3.72944e+13 3.95e+07 14377 GPRESSURE: 87050 3.34269e+13 -2.73279e+08 1822 -4.69634e+13 7.70916e+07 -1585.85 3.72944e+13 3.95e+07 14428.2 PRESSAVG: 87050 3.34269e+13 -2.73279e+08 1998.42 -4.69634e+13 7.70917e+07 -1188.45 3.72944e+13 3.9499e+07 14502.1 GPRESSAVG: 87050 3.34269e+13 -2.73279e+08 1996.64 -4.69634e+13 7.70917e+07 -1191.1 3.72944e+13 3.9499e+07 14500.1 ENERGY: 87050 7224.6553 13099.9954 5893.4435 83.4002 -31379.7877 99999999.9999 0.0000 0.0000 8417.5214 99999999.9999 300.5456 99999999.9999 99999999.9999 300.3410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87100 3.34269e+13 -2.73279e+08 2189.23 -4.69634e+13 7.70912e+07 -1833.03 3.72944e+13 3.95e+07 14591.4 GPRESSURE: 87100 3.34269e+13 -2.73279e+08 2073.24 -4.69634e+13 7.70912e+07 -1742.68 3.72944e+13 3.95001e+07 14532.4 PRESSAVG: 87100 3.34269e+13 -2.73278e+08 2009.93 -4.69634e+13 7.70915e+07 -1038.71 3.72944e+13 3.94996e+07 13678.1 GPRESSAVG: 87100 3.34269e+13 -2.73278e+08 2006.89 -4.69634e+13 7.70915e+07 -1034.67 3.72944e+13 3.94996e+07 13671 ENERGY: 87100 7201.8536 13078.3268 5844.1028 91.0550 -31410.7507 99999999.9999 0.0000 0.0000 8419.7615 99999999.9999 300.6256 99999999.9999 99999999.9999 301.0409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87150 3.34269e+13 -2.73278e+08 2134.56 -4.69634e+13 7.70909e+07 -1104.17 3.72944e+13 3.94985e+07 14469.4 GPRESSURE: 87150 3.34269e+13 -2.73278e+08 2132.98 -4.69634e+13 7.7091e+07 -1117.03 3.72944e+13 3.94985e+07 14440.6 PRESSAVG: 87150 3.34269e+13 -2.73278e+08 2016.72 -4.69634e+13 7.70916e+07 -1358.83 3.72944e+13 3.94992e+07 14473.4 GPRESSAVG: 87150 3.34269e+13 -2.73278e+08 2014.73 -4.69634e+13 7.70916e+07 -1359.43 3.72944e+13 3.94992e+07 14469.2 ENERGY: 87150 7213.7153 12903.3147 5838.1144 99.5417 -31385.8517 99999999.9999 0.0000 0.0000 8512.7801 99999999.9999 303.9468 99999999.9999 99999999.9999 300.2752 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87200 3.34269e+13 -2.73278e+08 1384.95 -4.69634e+13 7.70909e+07 -1240.28 3.72944e+13 3.94993e+07 13907.7 GPRESSURE: 87200 3.34269e+13 -2.73278e+08 1411.79 -4.69634e+13 7.70909e+07 -1336.57 3.72944e+13 3.94992e+07 13905.3 PRESSAVG: 87200 3.34269e+13 -2.73278e+08 2083.63 -4.69634e+13 7.70915e+07 -1270.24 3.72944e+13 3.9499e+07 14164.4 GPRESSAVG: 87200 3.34269e+13 -2.73278e+08 2087.85 -4.69634e+13 7.70915e+07 -1275.35 3.72944e+13 3.9499e+07 14159.7 ENERGY: 87200 7188.4152 12966.0899 5858.4445 104.4316 -31374.5703 99999999.9999 0.0000 0.0000 8383.5969 99999999.9999 299.3343 99999999.9999 99999999.9999 300.6462 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87250 3.34269e+13 -2.73279e+08 1975.66 -4.69634e+13 7.70912e+07 -1252.24 3.72944e+13 3.94991e+07 14350.9 GPRESSURE: 87250 3.34269e+13 -2.73279e+08 2014.35 -4.69634e+13 7.70912e+07 -1244.62 3.72944e+13 3.94991e+07 14315 PRESSAVG: 87250 3.34269e+13 -2.73279e+08 2000.91 -4.69634e+13 7.70915e+07 -1175.89 3.72944e+13 3.94998e+07 14278.5 GPRESSAVG: 87250 3.34269e+13 -2.73279e+08 2002.69 -4.69634e+13 7.70915e+07 -1172.26 3.72944e+13 3.94998e+07 14275.2 ENERGY: 87250 7214.1958 13014.9441 5845.6429 83.9947 -31409.9886 99999999.9999 0.0000 0.0000 8437.3640 99999999.9999 301.2541 99999999.9999 99999999.9999 299.8224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87300 3.34269e+13 -2.73278e+08 1837.58 -4.69634e+13 7.70913e+07 -488.632 3.72944e+13 3.94997e+07 13919.2 GPRESSURE: 87300 3.34269e+13 -2.73278e+08 1827.29 -4.69634e+13 7.70913e+07 -495.513 3.72944e+13 3.94997e+07 13972.2 PRESSAVG: 87300 3.34269e+13 -2.73279e+08 2110.9 -4.69634e+13 7.70918e+07 -1129.83 3.72944e+13 3.94993e+07 14287.6 GPRESSAVG: 87300 3.34269e+13 -2.73279e+08 2108.82 -4.69634e+13 7.70918e+07 -1131.16 3.72944e+13 3.94993e+07 14286.7 ENERGY: 87300 7261.5026 13025.2154 5809.7860 81.1167 -31411.9790 99999999.9999 0.0000 0.0000 8449.9490 99999999.9999 301.7034 99999999.9999 99999999.9999 299.8770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87350 3.34269e+13 -2.73279e+08 2279.99 -4.69634e+13 7.70912e+07 -1523.49 3.72944e+13 3.95004e+07 14240.4 GPRESSURE: 87350 3.34269e+13 -2.73279e+08 2245.11 -4.69634e+13 7.70912e+07 -1508.3 3.72944e+13 3.95003e+07 14262.8 PRESSAVG: 87350 3.34269e+13 -2.73279e+08 1850.7 -4.69634e+13 7.70915e+07 -1390.32 3.72944e+13 3.94995e+07 14481.5 GPRESSAVG: 87350 3.34269e+13 -2.73279e+08 1850.99 -4.69634e+13 7.70915e+07 -1392.96 3.72944e+13 3.94995e+07 14477 ENERGY: 87350 7241.8253 13036.5417 5832.0330 90.4081 -31379.2124 99999999.9999 0.0000 0.0000 8372.7266 99999999.9999 298.9462 99999999.9999 99999999.9999 300.0810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87400 3.34269e+13 -2.73279e+08 1817.93 -4.69634e+13 7.70923e+07 -785.947 3.72944e+13 3.94994e+07 14188.9 GPRESSURE: 87400 3.34269e+13 -2.73279e+08 1855.11 -4.69634e+13 7.70923e+07 -737.054 3.72944e+13 3.94993e+07 14171.9 PRESSAVG: 87400 3.34269e+13 -2.73279e+08 1623.77 -4.69634e+13 7.70915e+07 -1168.63 3.72944e+13 3.94988e+07 14268.9 GPRESSAVG: 87400 3.34269e+13 -2.73279e+08 1624.13 -4.69634e+13 7.70915e+07 -1168.65 3.72944e+13 3.94988e+07 14265.7 ENERGY: 87400 7194.8723 13018.1961 5789.5519 90.0155 -31382.3619 99999999.9999 0.0000 0.0000 8554.9747 99999999.9999 305.4533 99999999.9999 99999999.9999 301.5357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87450 3.34269e+13 -2.73279e+08 1517.36 -4.69634e+13 7.70913e+07 -1684.73 3.72944e+13 3.94977e+07 13868.9 GPRESSURE: 87450 3.34269e+13 -2.73279e+08 1616.1 -4.69634e+13 7.70912e+07 -1683.63 3.72944e+13 3.94977e+07 13882.9 PRESSAVG: 87450 3.34269e+13 -2.73279e+08 1678.92 -4.69634e+13 7.70917e+07 -1320.11 3.72944e+13 3.94993e+07 14280 GPRESSAVG: 87450 3.34269e+13 -2.73279e+08 1678.62 -4.69634e+13 7.70917e+07 -1318.93 3.72944e+13 3.94993e+07 14278.2 ENERGY: 87450 7178.3980 13141.8805 5833.6732 107.7586 -31409.8396 99999999.9999 0.0000 0.0000 8328.6289 99999999.9999 297.3717 99999999.9999 99999999.9999 300.0773 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87500 3.34269e+13 -2.73279e+08 2247.98 -4.69634e+13 7.70916e+07 -1006.02 3.72944e+13 3.94993e+07 14776.3 GPRESSURE: 87500 3.34269e+13 -2.73279e+08 2282.62 -4.69634e+13 7.70916e+07 -1006 3.72944e+13 3.94992e+07 14733.3 PRESSAVG: 87500 3.34269e+13 -2.73279e+08 1873.46 -4.69634e+13 7.70915e+07 -1307.75 3.72944e+13 3.9499e+07 14365.6 GPRESSAVG: 87500 3.34269e+13 -2.73279e+08 1875.51 -4.69634e+13 7.70915e+07 -1306.74 3.72944e+13 3.9499e+07 14359.5 TIMING: 87500 CPU: 2950.79, 0.033139/step Wall: 2950.79, 0.033139/step, 1.50506 hours remaining, 70268 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87500 7224.5935 13124.9907 5826.9110 99.2059 -31389.3362 99999999.9999 0.0000 0.0000 8311.9612 99999999.9999 296.7766 99999999.9999 99999999.9999 300.1356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87550 3.34269e+13 -2.73278e+08 2450.82 -4.69634e+13 7.70915e+07 -1555.38 3.72944e+13 3.94986e+07 15508.9 GPRESSURE: 87550 3.34269e+13 -2.73278e+08 2348.81 -4.69634e+13 7.70915e+07 -1568.28 3.72944e+13 3.94986e+07 15481.6 PRESSAVG: 87550 3.34269e+13 -2.73278e+08 2263.16 -4.69634e+13 7.70912e+07 -1382.26 3.72944e+13 3.94995e+07 14328.3 GPRESSAVG: 87550 3.34269e+13 -2.73278e+08 2261.17 -4.69634e+13 7.70912e+07 -1385.82 3.72944e+13 3.94995e+07 14326 ENERGY: 87550 7224.1752 13072.6918 5809.5158 102.9169 -31365.6771 99999999.9999 0.0000 0.0000 8365.9681 99999999.9999 298.7049 99999999.9999 99999999.9999 300.9404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87600 3.34269e+13 -2.73279e+08 2281.46 -4.69634e+13 7.70921e+07 -1641.06 3.72944e+13 3.94995e+07 15075.2 GPRESSURE: 87600 3.34269e+13 -2.73279e+08 2264.14 -4.69634e+13 7.70921e+07 -1658.34 3.72944e+13 3.94996e+07 15119.4 PRESSAVG: 87600 3.34269e+13 -2.73279e+08 2120.43 -4.69634e+13 7.70915e+07 -1513.61 3.72944e+13 3.9499e+07 14315.5 GPRESSAVG: 87600 3.34269e+13 -2.73279e+08 2119.15 -4.69634e+13 7.70915e+07 -1515.05 3.72944e+13 3.9499e+07 14313.3 ENERGY: 87600 7205.7525 12983.0396 5811.4402 94.1079 -31359.5642 99999999.9999 0.0000 0.0000 8397.4943 99999999.9999 299.8305 99999999.9999 99999999.9999 300.4859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87650 3.34269e+13 -2.73279e+08 1222.86 -4.69634e+13 7.70916e+07 -594.276 3.72944e+13 3.95004e+07 14551 GPRESSURE: 87650 3.34269e+13 -2.73279e+08 1203.66 -4.69634e+13 7.70916e+07 -573.892 3.72944e+13 3.95004e+07 14526.7 PRESSAVG: 87650 3.34269e+13 -2.73278e+08 1927.31 -4.69634e+13 7.70912e+07 -1185.02 3.72944e+13 3.94996e+07 14134.7 GPRESSAVG: 87650 3.34269e+13 -2.73278e+08 1926.64 -4.69634e+13 7.70912e+07 -1181.92 3.72944e+13 3.94996e+07 14135.2 ENERGY: 87650 7215.7643 12997.8172 5825.8060 86.9485 -31347.8929 99999999.9999 0.0000 0.0000 8391.4637 99999999.9999 299.6152 99999999.9999 99999999.9999 299.6957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87700 3.34269e+13 -2.73279e+08 2114.58 -4.69634e+13 7.70907e+07 -1269.47 3.72944e+13 3.95007e+07 14988.5 GPRESSURE: 87700 3.34269e+13 -2.73279e+08 2138.38 -4.69634e+13 7.70907e+07 -1298.48 3.72944e+13 3.95007e+07 15000.3 PRESSAVG: 87700 3.34269e+13 -2.73279e+08 1977.3 -4.69634e+13 7.70915e+07 -1111.42 3.72944e+13 3.94995e+07 14221.5 GPRESSAVG: 87700 3.34269e+13 -2.73279e+08 1979.81 -4.69634e+13 7.70915e+07 -1115.39 3.72944e+13 3.94995e+07 14216.1 ENERGY: 87700 7239.9256 13048.0476 5813.1648 96.8664 -31386.3333 99999999.9999 0.0000 0.0000 8422.5341 99999999.9999 300.7246 99999999.9999 99999999.9999 300.0878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87750 3.34269e+13 -2.73279e+08 1662.6 -4.69634e+13 7.70925e+07 -1565.53 3.72944e+13 3.94998e+07 13471.6 GPRESSURE: 87750 3.34269e+13 -2.73279e+08 1642.86 -4.69634e+13 7.70925e+07 -1657.26 3.72944e+13 3.94998e+07 13513.5 PRESSAVG: 87750 3.34269e+13 -2.73279e+08 1878.69 -4.69634e+13 7.70912e+07 -1175.21 3.72944e+13 3.94989e+07 14403.6 GPRESSAVG: 87750 3.34269e+13 -2.73279e+08 1876.74 -4.69634e+13 7.70912e+07 -1175.7 3.72944e+13 3.94989e+07 14401.8 ENERGY: 87750 7218.7591 13072.0433 5825.8420 86.3068 -31419.2627 99999999.9999 0.0000 0.0000 8393.8419 99999999.9999 299.7001 99999999.9999 99999999.9999 300.7122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87800 3.34269e+13 -2.73278e+08 2124.63 -4.69634e+13 7.70915e+07 -1339.16 3.72944e+13 3.9499e+07 14263.5 GPRESSURE: 87800 3.34269e+13 -2.73278e+08 2123.82 -4.69634e+13 7.70915e+07 -1310.52 3.72944e+13 3.9499e+07 14304.3 PRESSAVG: 87800 3.34269e+13 -2.73279e+08 1796.31 -4.69634e+13 7.70916e+07 -1504.34 3.72944e+13 3.94989e+07 14368.9 GPRESSAVG: 87800 3.34269e+13 -2.73279e+08 1792.87 -4.69634e+13 7.70916e+07 -1502.8 3.72944e+13 3.94989e+07 14363.1 ENERGY: 87800 7227.7683 13041.2595 5847.8474 103.9335 -31389.7162 99999999.9999 0.0000 0.0000 8358.5654 99999999.9999 298.4406 99999999.9999 99999999.9999 300.6972 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87850 3.34269e+13 -2.73279e+08 1275.9 -4.69634e+13 7.70909e+07 -1299 3.72944e+13 3.94985e+07 13196.8 GPRESSURE: 87850 3.34269e+13 -2.73279e+08 1267.24 -4.69634e+13 7.70909e+07 -1250.54 3.72944e+13 3.94985e+07 13200.3 PRESSAVG: 87850 3.34269e+13 -2.73278e+08 2253.79 -4.69634e+13 7.70919e+07 -1293.7 3.72944e+13 3.94988e+07 14097.3 GPRESSAVG: 87850 3.34269e+13 -2.73278e+08 2258.74 -4.69634e+13 7.70919e+07 -1294.72 3.72944e+13 3.94988e+07 14097.1 ENERGY: 87850 7193.1519 12926.5006 5835.9623 96.3608 -31393.0943 99999999.9999 0.0000 0.0000 8555.1830 99999999.9999 305.4608 99999999.9999 99999999.9999 301.2618 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87900 3.34269e+13 -2.73278e+08 1447.83 -4.69634e+13 7.70914e+07 -591.813 3.72944e+13 3.94993e+07 14886 GPRESSURE: 87900 3.34269e+13 -2.73278e+08 1416.29 -4.69634e+13 7.70914e+07 -591.193 3.72944e+13 3.94994e+07 14861 PRESSAVG: 87900 3.34269e+13 -2.73279e+08 1482.81 -4.69634e+13 7.70914e+07 -1386.91 3.72944e+13 3.94993e+07 14238 GPRESSAVG: 87900 3.34269e+13 -2.73279e+08 1484.22 -4.69634e+13 7.70914e+07 -1384.53 3.72944e+13 3.94993e+07 14232.3 ENERGY: 87900 7186.6449 12943.9086 5863.9919 92.2388 -31370.7374 99999999.9999 0.0000 0.0000 8560.9009 99999999.9999 305.6649 99999999.9999 99999999.9999 301.1708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 87950 3.34269e+13 -2.73279e+08 2458.38 -4.69634e+13 7.70917e+07 -2229.37 3.72944e+13 3.94989e+07 13552.8 GPRESSURE: 87950 3.34269e+13 -2.73279e+08 2562.82 -4.69634e+13 7.70918e+07 -2262.57 3.72944e+13 3.94989e+07 13488.4 PRESSAVG: 87950 3.34269e+13 -2.73279e+08 2106.6 -4.69634e+13 7.70917e+07 -1184.48 3.72944e+13 3.94994e+07 14101.5 GPRESSAVG: 87950 3.34269e+13 -2.73279e+08 2108.65 -4.69634e+13 7.70917e+07 -1184.94 3.72944e+13 3.94994e+07 14097.8 ENERGY: 87950 7178.1126 13110.9310 5819.5197 93.5565 -31369.5461 99999999.9999 0.0000 0.0000 8427.1326 99999999.9999 300.8887 99999999.9999 99999999.9999 301.6485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88000 3.34269e+13 -2.73279e+08 1962.61 -4.69634e+13 7.70921e+07 -585.08 3.72944e+13 3.94994e+07 13941.5 GPRESSURE: 88000 3.34269e+13 -2.73279e+08 1946.01 -4.69634e+13 7.70921e+07 -583.088 3.72944e+13 3.94994e+07 14027.6 PRESSAVG: 88000 3.34269e+13 -2.73278e+08 1893.63 -4.69634e+13 7.70917e+07 -1274.61 3.72944e+13 3.94989e+07 14044.2 GPRESSAVG: 88000 3.34269e+13 -2.73278e+08 1892.92 -4.69634e+13 7.70917e+07 -1279.58 3.72944e+13 3.94989e+07 14044.5 TIMING: 88000 CPU: 2967.32, 0.0330596/step Wall: 2967.32, 0.0330596/step, 1.49687 hours remaining, 70321 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 7227.4204 13069.8676 5856.1239 91.7819 -31388.3070 99999999.9999 0.0000 0.0000 8332.4934 99999999.9999 297.5097 99999999.9999 99999999.9999 301.2604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88050 3.34269e+13 -2.73279e+08 2300.9 -4.69634e+13 7.70911e+07 -1182.45 3.72944e+13 3.94985e+07 14208.4 GPRESSURE: 88050 3.34269e+13 -2.73279e+08 2278.5 -4.69634e+13 7.70911e+07 -1161.77 3.72944e+13 3.94986e+07 14167.8 PRESSAVG: 88050 3.34269e+13 -2.73279e+08 1861.97 -4.69634e+13 7.70917e+07 -1271.05 3.72944e+13 3.9499e+07 14413.9 GPRESSAVG: 88050 3.34269e+13 -2.73279e+08 1858.81 -4.69634e+13 7.70917e+07 -1265.02 3.72944e+13 3.9499e+07 14410.4 ENERGY: 88050 7175.7296 13056.2526 5835.2150 92.6938 -31368.2746 99999999.9999 0.0000 0.0000 8399.1818 99999999.9999 299.8908 99999999.9999 99999999.9999 299.8705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88100 3.34269e+13 -2.73279e+08 1495.98 -4.69634e+13 7.70914e+07 -795.433 3.72944e+13 3.94992e+07 15462.5 GPRESSURE: 88100 3.34269e+13 -2.73279e+08 1545.57 -4.69634e+13 7.70914e+07 -842.626 3.72944e+13 3.94992e+07 15513.5 PRESSAVG: 88100 3.34269e+13 -2.73279e+08 1727.18 -4.69634e+13 7.70918e+07 -1003.24 3.72944e+13 3.94988e+07 14423.9 GPRESSAVG: 88100 3.34269e+13 -2.73279e+08 1726.3 -4.69634e+13 7.70918e+07 -1007.08 3.72944e+13 3.94988e+07 14421.6 ENERGY: 88100 7198.1995 12960.9617 5881.0087 104.5974 -31362.2464 99999999.9999 0.0000 0.0000 8397.3219 99999999.9999 299.8244 99999999.9999 99999999.9999 298.7935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88150 3.34269e+13 -2.73278e+08 2284.26 -4.69634e+13 7.70916e+07 -1438.12 3.72944e+13 3.94994e+07 13597.4 GPRESSURE: 88150 3.34269e+13 -2.73278e+08 2263.92 -4.69634e+13 7.70916e+07 -1463.65 3.72944e+13 3.94993e+07 13630.3 PRESSAVG: 88150 3.34269e+13 -2.73278e+08 2153.45 -4.69634e+13 7.70913e+07 -1133.21 3.72944e+13 3.94994e+07 14431.9 GPRESSAVG: 88150 3.34269e+13 -2.73278e+08 2153.82 -4.69634e+13 7.70913e+07 -1130.38 3.72944e+13 3.94994e+07 14428.2 ENERGY: 88150 7157.5879 13034.4404 5839.0615 99.8083 -31371.8385 99999999.9999 0.0000 0.0000 8419.5087 99999999.9999 300.6165 99999999.9999 99999999.9999 299.4264 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88200 3.34269e+13 -2.73278e+08 1817.58 -4.69634e+13 7.70909e+07 -1761.59 3.72944e+13 3.95e+07 15580.9 GPRESSURE: 88200 3.34269e+13 -2.73278e+08 1838.67 -4.69634e+13 7.70909e+07 -1756.63 3.72944e+13 3.94999e+07 15594.9 PRESSAVG: 88200 3.34269e+13 -2.73278e+08 1836.38 -4.69634e+13 7.70914e+07 -1405.52 3.72944e+13 3.94992e+07 14305.1 GPRESSAVG: 88200 3.34269e+13 -2.73278e+08 1833.85 -4.69634e+13 7.70914e+07 -1408.76 3.72944e+13 3.94992e+07 14303.3 ENERGY: 88200 7215.8214 12952.0172 5857.2245 96.0914 -31384.2823 99999999.9999 0.0000 0.0000 8382.4963 99999999.9999 299.2950 99999999.9999 99999999.9999 298.7021 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88250 3.34269e+13 -2.7328e+08 1501.98 -4.69634e+13 7.70908e+07 -1157.18 3.72944e+13 3.94993e+07 14348.9 GPRESSURE: 88250 3.34269e+13 -2.7328e+08 1470.16 -4.69634e+13 7.70907e+07 -1154.69 3.72944e+13 3.94993e+07 14342.4 PRESSAVG: 88250 3.34269e+13 -2.73279e+08 2124.4 -4.69634e+13 7.7091e+07 -1652.88 3.72944e+13 3.94992e+07 14607.4 GPRESSAVG: 88250 3.34269e+13 -2.73279e+08 2123.57 -4.69634e+13 7.7091e+07 -1651.98 3.72944e+13 3.94992e+07 14603.1 ENERGY: 88250 7231.6060 13007.6492 5849.2442 95.2641 -31364.1772 99999999.9999 0.0000 0.0000 8397.2822 99999999.9999 299.8229 99999999.9999 99999999.9999 298.6227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88300 3.34269e+13 -2.73279e+08 1965.04 -4.69634e+13 7.70925e+07 -1288.87 3.72944e+13 3.94991e+07 12672.5 GPRESSURE: 88300 3.34269e+13 -2.73279e+08 1927.54 -4.69634e+13 7.70925e+07 -1327.66 3.72944e+13 3.9499e+07 12629.9 PRESSAVG: 88300 3.34269e+13 -2.73279e+08 1828.8 -4.69634e+13 7.70915e+07 -1193.08 3.72944e+13 3.94993e+07 13999.5 GPRESSAVG: 88300 3.34269e+13 -2.73279e+08 1825.49 -4.69634e+13 7.70915e+07 -1190.15 3.72944e+13 3.94993e+07 13995.8 ENERGY: 88300 7207.1311 13034.3819 5823.5879 89.5738 -31388.2996 99999999.9999 0.0000 0.0000 8404.2287 99999999.9999 300.0710 99999999.9999 99999999.9999 299.3876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88350 3.34269e+13 -2.73279e+08 2416.65 -4.69634e+13 7.70927e+07 -1041.35 3.72944e+13 3.94996e+07 14780.5 GPRESSURE: 88350 3.34269e+13 -2.73279e+08 2400.51 -4.69634e+13 7.70927e+07 -993.528 3.72944e+13 3.94995e+07 14785.9 PRESSAVG: 88350 3.34269e+13 -2.73279e+08 1872.32 -4.69634e+13 7.70919e+07 -1001.19 3.72944e+13 3.94995e+07 14351.8 GPRESSAVG: 88350 3.34269e+13 -2.73279e+08 1878.4 -4.69634e+13 7.70919e+07 -1007.87 3.72944e+13 3.94995e+07 14350.2 ENERGY: 88350 7192.9339 13033.1233 5872.4672 90.1985 -31410.9436 99999999.9999 0.0000 0.0000 8379.6676 99999999.9999 299.1940 99999999.9999 99999999.9999 298.8630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3006.59 LOAD: AVG 3.00079 MAX 3.12982 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.971824 LDB: TIME 3006.59 LOAD: AVG 3.00079 MAX 3.06054 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.971824 PRESSURE: 88400 3.34269e+13 -2.73278e+08 1705.85 -4.69634e+13 7.70926e+07 -1359.01 3.72944e+13 3.94964e+07 14820.4 GPRESSURE: 88400 3.34269e+13 -2.73278e+08 1631.33 -4.69634e+13 7.70925e+07 -1357.26 3.72944e+13 3.94965e+07 14834.8 PRESSAVG: 88400 3.34269e+13 -2.73279e+08 1929.47 -4.69634e+13 7.70919e+07 -1225.18 3.72944e+13 3.94994e+07 14148.9 GPRESSAVG: 88400 3.34269e+13 -2.73279e+08 1928.02 -4.69634e+13 7.70919e+07 -1220.91 3.72944e+13 3.94994e+07 14144.8 ENERGY: 88400 7272.4550 13044.9465 5820.7099 86.5399 -31380.8171 99999999.9999 0.0000 0.0000 8441.7918 99999999.9999 301.4122 99999999.9999 99999999.9999 301.5316 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88450 3.34269e+13 -2.73278e+08 1663 -4.69634e+13 7.70902e+07 -1410.1 3.72944e+13 3.94998e+07 13870.1 GPRESSURE: 88450 3.34269e+13 -2.73279e+08 1630.08 -4.69634e+13 7.70903e+07 -1418.9 3.72944e+13 3.94998e+07 13909.7 PRESSAVG: 88450 3.34269e+13 -2.73278e+08 1706.55 -4.69634e+13 7.70915e+07 -1135.5 3.72944e+13 3.94994e+07 14238.6 GPRESSAVG: 88450 3.34269e+13 -2.73278e+08 1703.2 -4.69634e+13 7.70915e+07 -1132.96 3.72944e+13 3.94994e+07 14233 ENERGY: 88450 7186.0405 13073.6838 5843.5633 88.6995 -31396.5820 99999999.9999 0.0000 0.0000 8399.8144 99999999.9999 299.9134 99999999.9999 99999999.9999 301.1837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88500 3.34269e+13 -2.73278e+08 2420.59 -4.69634e+13 7.70915e+07 -1596.83 3.72944e+13 3.94983e+07 15280.6 GPRESSURE: 88500 3.34269e+13 -2.73278e+08 2481.6 -4.69634e+13 7.70915e+07 -1635.83 3.72944e+13 3.94983e+07 15349.9 PRESSAVG: 88500 3.34269e+13 -2.73278e+08 1768.92 -4.69634e+13 7.70914e+07 -1084.35 3.72944e+13 3.94987e+07 14103.5 GPRESSAVG: 88500 3.34269e+13 -2.73278e+08 1775.8 -4.69634e+13 7.70914e+07 -1093.07 3.72944e+13 3.94987e+07 14104 TIMING: 88500 CPU: 2983.93, 0.0332077/step Wall: 2983.93, 0.0332077/step, 1.49896 hours remaining, 70085 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88500 7153.7941 12935.3189 5841.7642 81.0535 -31391.3269 99999999.9999 0.0000 0.0000 8412.7457 99999999.9999 300.3751 99999999.9999 99999999.9999 299.5310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88550 3.34269e+13 -2.73279e+08 1560.21 -4.69634e+13 7.70903e+07 -633.79 3.72944e+13 3.95001e+07 13269.3 GPRESSURE: 88550 3.34269e+13 -2.73279e+08 1496.37 -4.69634e+13 7.70904e+07 -686.307 3.72944e+13 3.95001e+07 13225.7 PRESSAVG: 88550 3.34269e+13 -2.73279e+08 2110.6 -4.69634e+13 7.70916e+07 -1310.11 3.72944e+13 3.94997e+07 14280.4 GPRESSAVG: 88550 3.34269e+13 -2.73279e+08 2104.35 -4.69634e+13 7.70916e+07 -1306.8 3.72944e+13 3.94997e+07 14278.5 ENERGY: 88550 7181.0081 13036.9751 5842.3706 87.3452 -31392.0067 99999999.9999 0.0000 0.0000 8364.7784 99999999.9999 298.6624 99999999.9999 99999999.9999 298.5329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88600 3.34269e+13 -2.73278e+08 1347.83 -4.69634e+13 7.70921e+07 -1174.77 3.72944e+13 3.94988e+07 14218.3 GPRESSURE: 88600 3.34269e+13 -2.73278e+08 1323.07 -4.69634e+13 7.70921e+07 -1148.7 3.72944e+13 3.94989e+07 14263.8 PRESSAVG: 88600 3.34269e+13 -2.73279e+08 1574.77 -4.69634e+13 7.70914e+07 -1419.6 3.72944e+13 3.94997e+07 13895.3 GPRESSAVG: 88600 3.34269e+13 -2.73279e+08 1574.57 -4.69634e+13 7.70914e+07 -1417.85 3.72944e+13 3.94997e+07 13889.7 ENERGY: 88600 7187.2520 13026.3356 5827.1124 91.3014 -31374.7748 99999999.9999 0.0000 0.0000 8338.6286 99999999.9999 297.7287 99999999.9999 99999999.9999 299.7523 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88650 3.34269e+13 -2.73278e+08 1790.61 -4.69634e+13 7.70916e+07 -1420.37 3.72944e+13 3.94995e+07 14432.1 GPRESSURE: 88650 3.34269e+13 -2.73278e+08 1768.79 -4.69634e+13 7.70916e+07 -1423.53 3.72944e+13 3.94995e+07 14459.2 PRESSAVG: 88650 3.34269e+13 -2.73279e+08 2103.99 -4.69634e+13 7.70913e+07 -1353.64 3.72944e+13 3.94998e+07 14481.9 GPRESSAVG: 88650 3.34269e+13 -2.73279e+08 2101.56 -4.69634e+13 7.70913e+07 -1353.69 3.72944e+13 3.94998e+07 14477.7 ENERGY: 88650 7212.6900 13048.2275 5827.6332 90.2627 -31374.0274 99999999.9999 0.0000 0.0000 8363.7954 99999999.9999 298.6273 99999999.9999 99999999.9999 300.4076 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88700 3.34269e+13 -2.73279e+08 1850.48 -4.69634e+13 7.70914e+07 -1511.85 3.72944e+13 3.94992e+07 15452.7 GPRESSURE: 88700 3.34269e+13 -2.73279e+08 1799.95 -4.69634e+13 7.70914e+07 -1487.7 3.72944e+13 3.94992e+07 15419.1 PRESSAVG: 88700 3.34269e+13 -2.73278e+08 1920.97 -4.69634e+13 7.70913e+07 -1145.23 3.72944e+13 3.94994e+07 14569.5 GPRESSAVG: 88700 3.34269e+13 -2.73278e+08 1922.18 -4.69634e+13 7.70913e+07 -1147.38 3.72944e+13 3.94994e+07 14567.3 ENERGY: 88700 7220.3551 12981.6890 5837.4066 95.3670 -31409.6396 99999999.9999 0.0000 0.0000 8367.4013 99999999.9999 298.7561 99999999.9999 99999999.9999 297.8753 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88750 3.34269e+13 -2.73279e+08 1604.29 -4.69634e+13 7.70914e+07 -1051.09 3.72944e+13 3.94994e+07 14146.8 GPRESSURE: 88750 3.34269e+13 -2.73279e+08 1576.69 -4.69634e+13 7.70915e+07 -996.792 3.72944e+13 3.94995e+07 14047.3 PRESSAVG: 88750 3.34269e+13 -2.73278e+08 1806.08 -4.69634e+13 7.70918e+07 -1422.53 3.72944e+13 3.94992e+07 14089.7 GPRESSAVG: 88750 3.34269e+13 -2.73278e+08 1806.47 -4.69634e+13 7.70918e+07 -1421.98 3.72944e+13 3.94992e+07 14083.3 ENERGY: 88750 7172.8448 12894.1263 5839.7564 89.5370 -31367.4754 99999999.9999 0.0000 0.0000 8383.4802 99999999.9999 299.3302 99999999.9999 99999999.9999 298.1445 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88800 3.34269e+13 -2.73278e+08 2210.74 -4.69634e+13 7.70914e+07 -1082.33 3.72944e+13 3.94992e+07 14652.4 GPRESSURE: 88800 3.34269e+13 -2.73278e+08 2282.33 -4.69634e+13 7.70914e+07 -1072.12 3.72944e+13 3.94993e+07 14706.9 PRESSAVG: 88800 3.34269e+13 -2.73279e+08 1729.54 -4.69634e+13 7.70913e+07 -1022.37 3.72944e+13 3.9499e+07 14283.8 GPRESSAVG: 88800 3.34269e+13 -2.73279e+08 1729.08 -4.69634e+13 7.70913e+07 -1021.18 3.72944e+13 3.9499e+07 14283 ENERGY: 88800 7186.2794 12960.8161 5820.9338 93.1170 -31362.1396 99999999.9999 0.0000 0.0000 8345.0899 99999999.9999 297.9594 99999999.9999 99999999.9999 297.0914 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88850 3.34269e+13 -2.73278e+08 2302.7 -4.69634e+13 7.70922e+07 -950.877 3.72944e+13 3.9499e+07 14322.3 GPRESSURE: 88850 3.34269e+13 -2.73278e+08 2336.83 -4.69634e+13 7.70922e+07 -974.165 3.72944e+13 3.9499e+07 14221.1 PRESSAVG: 88850 3.34269e+13 -2.73278e+08 1849.54 -4.69634e+13 7.70913e+07 -1294.84 3.72944e+13 3.94998e+07 14253.4 GPRESSAVG: 88850 3.34269e+13 -2.73278e+08 1852.18 -4.69634e+13 7.70913e+07 -1296.24 3.72944e+13 3.94998e+07 14245.9 ENERGY: 88850 7153.5651 13048.1100 5838.8116 88.8670 -31374.2387 99999999.9999 0.0000 0.0000 8401.7995 99999999.9999 299.9842 99999999.9999 99999999.9999 299.4001 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88900 3.34269e+13 -2.73278e+08 2645.8 -4.69634e+13 7.70912e+07 -1599.8 3.72944e+13 3.94993e+07 13987.4 GPRESSURE: 88900 3.34269e+13 -2.73278e+08 2540.82 -4.69634e+13 7.70912e+07 -1599.82 3.72944e+13 3.94994e+07 13968 PRESSAVG: 88900 3.34269e+13 -2.73278e+08 2153.64 -4.69634e+13 7.70914e+07 -1236.14 3.72944e+13 3.9499e+07 14453 GPRESSAVG: 88900 3.34269e+13 -2.73278e+08 2145.48 -4.69634e+13 7.70914e+07 -1234.88 3.72944e+13 3.9499e+07 14449.9 ENERGY: 88900 7181.5727 13031.9915 5838.6794 91.2592 -31365.6412 99999999.9999 0.0000 0.0000 8325.3970 99999999.9999 297.2563 99999999.9999 99999999.9999 297.6894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 88950 3.34269e+13 -2.73278e+08 2020.32 -4.69634e+13 7.70913e+07 -1396.51 3.72944e+13 3.94995e+07 13705.4 GPRESSURE: 88950 3.34269e+13 -2.73278e+08 2044.4 -4.69634e+13 7.70913e+07 -1432.6 3.72944e+13 3.94996e+07 13814.9 PRESSAVG: 88950 3.34269e+13 -2.73279e+08 1972.52 -4.69634e+13 7.70918e+07 -1226.2 3.72944e+13 3.94989e+07 13950.6 GPRESSAVG: 88950 3.34269e+13 -2.73278e+08 1976.91 -4.69634e+13 7.70918e+07 -1227.43 3.72944e+13 3.94989e+07 13949.6 ENERGY: 88950 7202.7157 13040.8419 5801.5238 89.3381 -31383.0528 99999999.9999 0.0000 0.0000 8356.8367 99999999.9999 298.3789 99999999.9999 99999999.9999 298.6449 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89000 3.34269e+13 -2.73278e+08 2186.95 -4.69634e+13 7.70914e+07 -1429.57 3.72944e+13 3.94983e+07 14142 GPRESSURE: 89000 3.34269e+13 -2.73278e+08 2202.83 -4.69634e+13 7.70913e+07 -1411.43 3.72944e+13 3.94983e+07 14145.5 PRESSAVG: 89000 3.34269e+13 -2.73279e+08 1681.13 -4.69634e+13 7.70914e+07 -1100.79 3.72944e+13 3.94989e+07 14275 GPRESSAVG: 89000 3.34269e+13 -2.73279e+08 1677.68 -4.69634e+13 7.70914e+07 -1102 3.72944e+13 3.94989e+07 14269.6 TIMING: 89000 CPU: 3000.47, 0.0330842/step Wall: 3000.47, 0.0330842/step, 1.48879 hours remaining, 70350 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89000 7244.8308 13070.5337 5814.5469 87.7902 -31371.3160 99999999.9999 0.0000 0.0000 8303.8004 99999999.9999 296.4852 99999999.9999 99999999.9999 298.1539 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 PRESSURE: 89050 3.34269e+13 -2.73279e+08 1604.49 -4.69634e+13 7.70916e+07 -1515.96 3.72944e+13 3.95004e+07 14224.6 GPRESSURE: 89050 3.34269e+13 -2.73279e+08 1540.4 -4.69634e+13 7.70916e+07 -1434.62 3.72944e+13 3.95003e+07 14294.1 PRESSAVG: 89050 3.34269e+13 -2.73279e+08 1819.79 -4.69634e+13 7.70917e+07 -1432.66 3.72944e+13 3.94993e+07 14330.9 GPRESSAVG: 89050 3.34269e+13 -2.73279e+08 1820.45 -4.69634e+13 7.70917e+07 -1431 3.72944e+13 3.94993e+07 14330.1 ENERGY: 89050 7192.1451 12960.2804 5864.4842 97.8045 -31381.3267 99999999.9999 0.0000 0.0000 8332.9786 99999999.9999 297.5270 99999999.9999 99999999.9999 298.4229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89100 3.34269e+13 -2.73279e+08 2071.32 -4.69634e+13 7.7092e+07 -710.566 3.72944e+13 3.94986e+07 13274.5 GPRESSURE: 89100 3.34269e+13 -2.73279e+08 2075.28 -4.69634e+13 7.7092e+07 -718.564 3.72944e+13 3.94986e+07 13329.8 PRESSAVG: 89100 3.34269e+13 -2.73279e+08 1952.94 -4.69634e+13 7.70915e+07 -1281.26 3.72944e+13 3.94992e+07 14119.8 GPRESSAVG: 89100 3.34269e+13 -2.73279e+08 1953.57 -4.69634e+13 7.70915e+07 -1283.48 3.72944e+13 3.94992e+07 14114.5 ENERGY: 89100 7180.3673 13008.5510 5830.3141 84.7689 -31386.9548 99999999.9999 0.0000 0.0000 8412.6163 99999999.9999 300.3704 99999999.9999 99999999.9999 299.3670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89150 3.34269e+13 -2.73278e+08 1346.48 -4.69634e+13 7.70907e+07 -1308.01 3.72944e+13 3.94994e+07 15544 GPRESSURE: 89150 3.34269e+13 -2.73278e+08 1387.39 -4.69634e+13 7.70907e+07 -1259.98 3.72944e+13 3.94993e+07 15533.2 PRESSAVG: 89150 3.34269e+13 -2.73279e+08 1817.69 -4.69634e+13 7.70918e+07 -1158.81 3.72944e+13 3.9499e+07 14567.7 GPRESSAVG: 89150 3.34269e+13 -2.73279e+08 1820.83 -4.69634e+13 7.70918e+07 -1154.38 3.72944e+13 3.9499e+07 14565.2 ENERGY: 89150 7250.8381 13031.4328 5806.4354 89.4648 -31394.2432 99999999.9999 0.0000 0.0000 8363.4584 99999999.9999 298.6153 99999999.9999 99999999.9999 300.6397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89200 3.34269e+13 -2.73278e+08 2306 -4.69634e+13 7.70902e+07 -1337.72 3.72944e+13 3.94987e+07 14208.7 GPRESSURE: 89200 3.34269e+13 -2.73278e+08 2313.47 -4.69634e+13 7.70901e+07 -1328.95 3.72944e+13 3.94987e+07 14223.5 PRESSAVG: 89200 3.34269e+13 -2.73278e+08 1999.23 -4.69634e+13 7.70915e+07 -1099.88 3.72944e+13 3.94995e+07 13936.5 GPRESSAVG: 89200 3.34269e+13 -2.73278e+08 1999.86 -4.69634e+13 7.70915e+07 -1103.8 3.72944e+13 3.94995e+07 13932 ENERGY: 89200 7245.6939 13030.6194 5801.3463 86.9059 -31364.4330 99999999.9999 0.0000 0.0000 8336.9102 99999999.9999 297.6674 99999999.9999 99999999.9999 299.8154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89250 3.34269e+13 -2.73279e+08 1823.2 -4.69634e+13 7.70917e+07 -1344.13 3.72944e+13 3.94993e+07 13076.5 GPRESSURE: 89250 3.34269e+13 -2.73279e+08 1791.98 -4.69634e+13 7.70917e+07 -1286.48 3.72944e+13 3.94993e+07 13104.2 PRESSAVG: 89250 3.34269e+13 -2.73279e+08 2135.21 -4.69634e+13 7.70914e+07 -1328.7 3.72944e+13 3.94995e+07 14117.4 GPRESSAVG: 89250 3.34269e+13 -2.73279e+08 2130.6 -4.69634e+13 7.70914e+07 -1327.67 3.72944e+13 3.94995e+07 14113.6 ENERGY: 89250 7222.0627 12912.5152 5828.8190 91.9304 -31364.4416 99999999.9999 0.0000 0.0000 8496.8141 99999999.9999 303.3767 99999999.9999 99999999.9999 301.0036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89300 3.34269e+13 -2.73278e+08 2476.79 -4.69634e+13 7.70918e+07 -1264.79 3.72944e+13 3.9499e+07 14390.7 GPRESSURE: 89300 3.34269e+13 -2.73278e+08 2503.51 -4.69634e+13 7.70917e+07 -1238.4 3.72944e+13 3.94991e+07 14413.1 PRESSAVG: 89300 3.34269e+13 -2.73279e+08 1889.07 -4.69634e+13 7.70916e+07 -1294.3 3.72944e+13 3.94993e+07 14134.6 GPRESSAVG: 89300 3.34269e+13 -2.73279e+08 1896.75 -4.69634e+13 7.70916e+07 -1290.8 3.72944e+13 3.94993e+07 14130.3 ENERGY: 89300 7188.2542 13004.5946 5863.1948 81.1361 -31359.0794 99999999.9999 0.0000 0.0000 8449.5966 99999999.9999 301.6908 99999999.9999 99999999.9999 300.0821 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89350 3.34269e+13 -2.73279e+08 1525.67 -4.69634e+13 7.70919e+07 -1501.21 3.72944e+13 3.94983e+07 14363.9 GPRESSURE: 89350 3.34269e+13 -2.73279e+08 1479.19 -4.69634e+13 7.70918e+07 -1462.16 3.72944e+13 3.94984e+07 14418.3 PRESSAVG: 89350 3.34269e+13 -2.73279e+08 1616.51 -4.69634e+13 7.70913e+07 -1231.75 3.72944e+13 3.94991e+07 14266.3 GPRESSAVG: 89350 3.34269e+13 -2.73279e+08 1611.42 -4.69634e+13 7.70913e+07 -1232.9 3.72944e+13 3.94991e+07 14259.6 ENERGY: 89350 7215.8230 13043.7317 5857.7467 90.2681 -31343.3236 99999999.9999 0.0000 0.0000 8449.8802 99999999.9999 301.7009 99999999.9999 99999999.9999 301.3188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89400 3.34269e+13 -2.73279e+08 1943.98 -4.69634e+13 7.70921e+07 -1063.25 3.72944e+13 3.95005e+07 14875.4 GPRESSURE: 89400 3.34269e+13 -2.73279e+08 1864.28 -4.69634e+13 7.70921e+07 -1078.27 3.72944e+13 3.95004e+07 14884.4 PRESSAVG: 89400 3.34269e+13 -2.73279e+08 1874.29 -4.69634e+13 7.70912e+07 -1534.6 3.72944e+13 3.94993e+07 14836.3 GPRESSAVG: 89400 3.34269e+13 -2.73279e+08 1875.43 -4.69634e+13 7.70912e+07 -1536.06 3.72944e+13 3.94993e+07 14837.7 ENERGY: 89400 7193.4471 13053.7027 5856.0751 82.7001 -31379.7112 99999999.9999 0.0000 0.0000 8504.9030 99999999.9999 303.6655 99999999.9999 99999999.9999 301.4717 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89450 3.34269e+13 -2.73279e+08 2413.8 -4.69634e+13 7.70905e+07 -1237.02 3.72944e+13 3.94998e+07 14597.8 GPRESSURE: 89450 3.34269e+13 -2.73279e+08 2508.53 -4.69634e+13 7.70905e+07 -1200.02 3.72944e+13 3.94998e+07 14596.2 PRESSAVG: 89450 3.34269e+13 -2.73278e+08 1933.58 -4.69634e+13 7.70914e+07 -1065.19 3.72944e+13 3.94994e+07 14163.6 GPRESSAVG: 89450 3.34269e+13 -2.73278e+08 1933.09 -4.69634e+13 7.70914e+07 -1063.38 3.72944e+13 3.94994e+07 14156.2 ENERGY: 89450 7227.8788 13045.0826 5856.1780 98.3489 -31381.6261 99999999.9999 0.0000 0.0000 8411.5622 99999999.9999 300.3328 99999999.9999 99999999.9999 301.2846 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89500 3.34269e+13 -2.73278e+08 2849.85 -4.69634e+13 7.70913e+07 -532.402 3.72944e+13 3.95004e+07 14310.3 GPRESSURE: 89500 3.34269e+13 -2.73278e+08 2859.23 -4.69634e+13 7.70913e+07 -565.524 3.72944e+13 3.95005e+07 14319.7 PRESSAVG: 89500 3.34269e+13 -2.73278e+08 2193.37 -4.69634e+13 7.70919e+07 -1303.75 3.72944e+13 3.94989e+07 14300.6 GPRESSAVG: 89500 3.34269e+13 -2.73278e+08 2194.67 -4.69634e+13 7.70919e+07 -1305.58 3.72944e+13 3.94989e+07 14295.2 TIMING: 89500 CPU: 3017.02, 0.0330954/step Wall: 3017.02, 0.0330954/step, 1.4847 hours remaining, 70079 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89500 7209.8774 13127.0077 5859.1081 77.6057 -31427.9891 99999999.9999 0.0000 0.0000 8363.9423 99999999.9999 298.6326 99999999.9999 99999999.9999 300.6199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89550 3.34269e+13 -2.73278e+08 2236.71 -4.69634e+13 7.70918e+07 -1117.44 3.72944e+13 3.94987e+07 14349.7 GPRESSURE: 89550 3.34269e+13 -2.73278e+08 2261.32 -4.69634e+13 7.70917e+07 -1060.12 3.72944e+13 3.94987e+07 14360.7 PRESSAVG: 89550 3.34269e+13 -2.73278e+08 2041.01 -4.69634e+13 7.70915e+07 -1100.68 3.72944e+13 3.94994e+07 14039.8 GPRESSAVG: 89550 3.34269e+13 -2.73278e+08 2043.39 -4.69634e+13 7.70915e+07 -1096.51 3.72944e+13 3.94994e+07 14040.2 ENERGY: 89550 7167.7526 13024.8836 5895.4677 94.2030 -31384.0553 99999999.9999 0.0000 0.0000 8368.1513 99999999.9999 298.7828 99999999.9999 99999999.9999 299.8984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89600 3.34269e+13 -2.73278e+08 1810.78 -4.69634e+13 7.70925e+07 -791.744 3.72944e+13 3.94993e+07 14166.1 GPRESSURE: 89600 3.34269e+13 -2.73278e+08 1782.33 -4.69634e+13 7.70925e+07 -807.161 3.72944e+13 3.94993e+07 14116.5 PRESSAVG: 89600 3.34269e+13 -2.73279e+08 1556.3 -4.69634e+13 7.70916e+07 -1319.46 3.72944e+13 3.94991e+07 14363.3 GPRESSAVG: 89600 3.34269e+13 -2.73279e+08 1551.11 -4.69634e+13 7.70916e+07 -1318.1 3.72944e+13 3.94991e+07 14359.5 ENERGY: 89600 7185.1160 13117.4250 5865.2860 101.7727 -31401.5027 99999999.9999 0.0000 0.0000 8397.8302 99999999.9999 299.8425 99999999.9999 99999999.9999 300.1168 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89650 3.34269e+13 -2.73279e+08 2204.49 -4.69634e+13 7.70918e+07 -1155.1 3.72944e+13 3.94985e+07 14417.2 GPRESSURE: 89650 3.34269e+13 -2.73279e+08 2205.69 -4.69634e+13 7.70918e+07 -1187.88 3.72944e+13 3.94986e+07 14355.8 PRESSAVG: 89650 3.34269e+13 -2.73279e+08 1967.63 -4.69634e+13 7.70917e+07 -1100.95 3.72944e+13 3.94995e+07 14409.3 GPRESSAVG: 89650 3.34269e+13 -2.73279e+08 1966.96 -4.69634e+13 7.70917e+07 -1106.67 3.72944e+13 3.94995e+07 14405.7 ENERGY: 89650 7207.9057 13100.8492 5786.4528 89.4801 -31376.8469 99999999.9999 0.0000 0.0000 8503.6279 99999999.9999 303.6200 99999999.9999 99999999.9999 302.0085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89700 3.34269e+13 -2.73278e+08 2164.4 -4.69634e+13 7.70908e+07 -1288.25 3.72944e+13 3.94997e+07 15498.6 GPRESSURE: 89700 3.34269e+13 -2.73278e+08 2114.64 -4.69634e+13 7.70908e+07 -1323.95 3.72944e+13 3.94996e+07 15476.8 PRESSAVG: 89700 3.34269e+13 -2.73279e+08 2145.66 -4.69634e+13 7.70915e+07 -1212.98 3.72944e+13 3.94994e+07 14087.2 GPRESSAVG: 89700 3.34269e+13 -2.73279e+08 2144.73 -4.69634e+13 7.70915e+07 -1205.23 3.72944e+13 3.94994e+07 14082.7 ENERGY: 89700 7170.8017 13127.8193 5823.9373 97.4888 -31390.8945 99999999.9999 0.0000 0.0000 8415.1818 99999999.9999 300.4620 99999999.9999 99999999.9999 301.7969 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89750 3.34269e+13 -2.73278e+08 1900.64 -4.69634e+13 7.70907e+07 -1155.1 3.72944e+13 3.94983e+07 14204 GPRESSURE: 89750 3.34269e+13 -2.73278e+08 1875.8 -4.69634e+13 7.70907e+07 -1160.41 3.72944e+13 3.94983e+07 14219.3 PRESSAVG: 89750 3.34269e+13 -2.73279e+08 2085.01 -4.69634e+13 7.70913e+07 -1296.48 3.72944e+13 3.94993e+07 14230.5 GPRESSAVG: 89750 3.34269e+13 -2.73279e+08 2084.05 -4.69634e+13 7.70913e+07 -1301.31 3.72944e+13 3.94994e+07 14231.5 ENERGY: 89750 7194.7951 13033.5070 5862.8305 99.9047 -31383.3773 99999999.9999 0.0000 0.0000 8424.7293 99999999.9999 300.8029 99999999.9999 99999999.9999 300.5049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89800 3.34269e+13 -2.73279e+08 2261 -4.69634e+13 7.70906e+07 -670.542 3.72944e+13 3.94992e+07 14018 GPRESSURE: 89800 3.34269e+13 -2.73279e+08 2260.94 -4.69634e+13 7.70906e+07 -749.256 3.72944e+13 3.94992e+07 13945.4 PRESSAVG: 89800 3.34269e+13 -2.73278e+08 2069.54 -4.69634e+13 7.70917e+07 -1466.53 3.72944e+13 3.94992e+07 14444.9 GPRESSAVG: 89800 3.34269e+13 -2.73278e+08 2067.98 -4.69634e+13 7.70917e+07 -1464.58 3.72944e+13 3.94992e+07 14439.6 ENERGY: 89800 7261.0519 12893.7888 5840.5273 100.0943 -31404.5138 99999999.9999 0.0000 0.0000 8494.1742 99999999.9999 303.2825 99999999.9999 99999999.9999 300.7167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89850 3.34269e+13 -2.73278e+08 1250.11 -4.69634e+13 7.70909e+07 -876.432 3.72944e+13 3.94987e+07 14968 GPRESSURE: 89850 3.34269e+13 -2.73278e+08 1319.1 -4.69634e+13 7.70909e+07 -823.161 3.72944e+13 3.94987e+07 14933.1 PRESSAVG: 89850 3.34269e+13 -2.73278e+08 1888.44 -4.69634e+13 7.70915e+07 -1350.6 3.72944e+13 3.94993e+07 14503.7 GPRESSAVG: 89850 3.34269e+13 -2.73278e+08 1897.35 -4.69634e+13 7.70915e+07 -1350.42 3.72944e+13 3.94993e+07 14496.3 ENERGY: 89850 7177.4576 13045.5838 5855.4147 90.2006 -31400.0919 99999999.9999 0.0000 0.0000 8479.2538 99999999.9999 302.7497 99999999.9999 99999999.9999 301.7346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89900 3.34269e+13 -2.73278e+08 1276.82 -4.69634e+13 7.70913e+07 -947.863 3.72944e+13 3.94992e+07 13750.6 GPRESSURE: 89900 3.34269e+13 -2.73278e+08 1274.58 -4.69634e+13 7.70912e+07 -994.486 3.72944e+13 3.94993e+07 13740.7 PRESSAVG: 89900 3.34269e+13 -2.73279e+08 1619.5 -4.69634e+13 7.70914e+07 -1203.72 3.72944e+13 3.94993e+07 14494.1 GPRESSAVG: 89900 3.34269e+13 -2.73279e+08 1615.06 -4.69634e+13 7.70914e+07 -1205.48 3.72944e+13 3.94993e+07 14492.2 ENERGY: 89900 7157.3704 13142.7869 5798.0172 83.6306 -31385.9431 99999999.9999 0.0000 0.0000 8441.9524 99999999.9999 301.4179 99999999.9999 99999999.9999 301.7543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 89950 3.34269e+13 -2.73278e+08 1936.9 -4.69634e+13 7.70907e+07 -1873.9 3.72944e+13 3.95001e+07 13694.4 GPRESSURE: 89950 3.34269e+13 -2.73279e+08 1939.62 -4.69634e+13 7.70907e+07 -1899.53 3.72944e+13 3.95001e+07 13666.5 PRESSAVG: 89950 3.34269e+13 -2.73278e+08 1913.11 -4.69634e+13 7.70914e+07 -994.205 3.72944e+13 3.94995e+07 14282.3 GPRESSAVG: 89950 3.34269e+13 -2.73278e+08 1913.45 -4.69634e+13 7.70914e+07 -996.555 3.72944e+13 3.94995e+07 14279 ENERGY: 89950 7132.6288 13025.8939 5816.8012 93.9507 -31363.2342 99999999.9999 0.0000 0.0000 8414.8242 99999999.9999 300.4493 99999999.9999 99999999.9999 300.2883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 3.34269e+13 -2.73279e+08 1693.14 -4.69634e+13 7.70918e+07 -1300.74 3.72944e+13 3.94998e+07 14076 GPRESSURE: 90000 3.34269e+13 -2.73279e+08 1625.89 -4.69634e+13 7.70917e+07 -1235.88 3.72944e+13 3.94998e+07 14095 PRESSAVG: 90000 3.34269e+13 -2.73279e+08 1844.22 -4.69634e+13 7.70914e+07 -1460.61 3.72944e+13 3.94991e+07 14301.3 GPRESSAVG: 90000 3.34269e+13 -2.73279e+08 1845.55 -4.69634e+13 7.70914e+07 -1453.09 3.72944e+13 3.94991e+07 14297.3 TIMING: 90000 CPU: 3033.61, 0.0331929/step Wall: 3033.61, 0.0331929/step, 1.48446 hours remaining, 70338 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 7268.0736 12948.0952 5822.3325 79.2044 -31417.5812 99999999.9999 0.0000 0.0000 8458.4179 99999999.9999 302.0058 99999999.9999 99999999.9999 300.7048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 90050 3.34269e+13 -2.73279e+08 1927 -4.69634e+13 7.70915e+07 -2289.36 3.72944e+13 3.94987e+07 14507.9 GPRESSURE: 90050 3.34269e+13 -2.73279e+08 1852.42 -4.69634e+13 7.70916e+07 -2331.5 3.72944e+13 3.94987e+07 14511.1 PRESSAVG: 90050 3.34269e+13 -2.73279e+08 1995.2 -4.69634e+13 7.70916e+07 -1366.03 3.72944e+13 3.94993e+07 14217.2 GPRESSAVG: 90050 3.34269e+13 -2.73279e+08 1995.13 -4.69634e+13 7.70916e+07 -1370.19 3.72944e+13 3.94993e+07 14216.2 ENERGY: 90050 7164.3166 13081.6580 5836.1607 77.1702 -31398.9882 99999999.9999 0.0000 0.0000 8496.4426 99999999.9999 303.3634 99999999.9999 99999999.9999 301.4784 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90100 3.34269e+13 -2.73279e+08 1885.85 -4.69634e+13 7.70919e+07 -1078.66 3.72944e+13 3.94989e+07 13843.9 GPRESSURE: 90100 3.34269e+13 -2.73279e+08 1826.86 -4.69634e+13 7.70919e+07 -1190.96 3.72944e+13 3.94988e+07 13874.6 PRESSAVG: 90100 3.34269e+13 -2.73278e+08 1854.79 -4.69634e+13 7.70916e+07 -1468.24 3.72944e+13 3.94986e+07 14102 GPRESSAVG: 90100 3.34269e+13 -2.73278e+08 1854.51 -4.69634e+13 7.70916e+07 -1465.64 3.72944e+13 3.94986e+07 14096 ENERGY: 90100 7186.9738 13027.8776 5841.2185 86.7348 -31367.6119 99999999.9999 0.0000 0.0000 8449.3549 99999999.9999 301.6822 99999999.9999 99999999.9999 300.9110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90150 3.34269e+13 -2.73278e+08 1884.6 -4.69634e+13 7.70928e+07 -1108.35 3.72944e+13 3.94998e+07 14024.8 GPRESSURE: 90150 3.34269e+13 -2.73278e+08 1873.45 -4.69634e+13 7.70929e+07 -1030.28 3.72944e+13 3.94999e+07 14029.2 PRESSAVG: 90150 3.34269e+13 -2.73279e+08 2121.86 -4.69634e+13 7.70919e+07 -1263.92 3.72944e+13 3.94995e+07 14506.8 GPRESSAVG: 90150 3.34269e+13 -2.73279e+08 2121.46 -4.69634e+13 7.70919e+07 -1266.23 3.72944e+13 3.94995e+07 14503.2 ENERGY: 90150 7174.5755 12973.6220 5842.6811 95.5180 -31386.7656 99999999.9999 0.0000 0.0000 8474.0012 99999999.9999 302.5622 99999999.9999 99999999.9999 299.7840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90200 3.34269e+13 -2.7328e+08 2428.36 -4.69634e+13 7.70911e+07 -1707.11 3.72944e+13 3.94985e+07 14999.7 GPRESSURE: 90200 3.34269e+13 -2.7328e+08 2320.08 -4.69634e+13 7.70911e+07 -1701.18 3.72944e+13 3.94985e+07 15033.1 PRESSAVG: 90200 3.34269e+13 -2.73279e+08 2015.55 -4.69634e+13 7.70917e+07 -1164.04 3.72944e+13 3.94996e+07 14075.1 GPRESSAVG: 90200 3.34269e+13 -2.73279e+08 2014.98 -4.69634e+13 7.70917e+07 -1161.33 3.72944e+13 3.94997e+07 14071.5 ENERGY: 90200 7180.8948 12938.8263 5862.5422 87.0908 -31365.8331 99999999.9999 0.0000 0.0000 8471.4769 99999999.9999 302.4721 99999999.9999 99999999.9999 299.5962 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90250 3.34269e+13 -2.73278e+08 1375.46 -4.69634e+13 7.70924e+07 -1352.98 3.72944e+13 3.94988e+07 14889 GPRESSURE: 90250 3.34269e+13 -2.73278e+08 1229.05 -4.69634e+13 7.70924e+07 -1373.89 3.72944e+13 3.94989e+07 14904.3 PRESSAVG: 90250 3.34269e+13 -2.73279e+08 2037.89 -4.69634e+13 7.70914e+07 -1461.11 3.72944e+13 3.94993e+07 14537.2 GPRESSAVG: 90250 3.34269e+13 -2.73279e+08 2038.15 -4.69634e+13 7.70914e+07 -1466.8 3.72944e+13 3.94993e+07 14535.6 ENERGY: 90250 7154.3145 13080.3689 5861.8582 86.6922 -31384.3270 99999999.9999 0.0000 0.0000 8404.8934 99999999.9999 300.0947 99999999.9999 99999999.9999 300.1061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90300 3.34269e+13 -2.73278e+08 2242.39 -4.69634e+13 7.70924e+07 -1400.66 3.72944e+13 3.94989e+07 14186.8 GPRESSURE: 90300 3.34269e+13 -2.73278e+08 2232.31 -4.69634e+13 7.70925e+07 -1414.37 3.72944e+13 3.94989e+07 14140.3 PRESSAVG: 90300 3.34269e+13 -2.73279e+08 1706.11 -4.69634e+13 7.70916e+07 -1126.12 3.72944e+13 3.94991e+07 14202.5 GPRESSAVG: 90300 3.34269e+13 -2.73279e+08 1706.01 -4.69634e+13 7.70916e+07 -1126.8 3.72944e+13 3.94991e+07 14200 ENERGY: 90300 7184.3257 12960.3656 5821.8107 93.4984 -31361.9601 99999999.9999 0.0000 0.0000 8451.5794 99999999.9999 301.7616 99999999.9999 99999999.9999 299.6206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90350 3.34269e+13 -2.73279e+08 1916.43 -4.69634e+13 7.70917e+07 -479.663 3.72944e+13 3.94998e+07 13507.3 GPRESSURE: 90350 3.34269e+13 -2.73279e+08 1889.19 -4.69634e+13 7.70918e+07 -468.42 3.72944e+13 3.94998e+07 13485.6 PRESSAVG: 90350 3.34269e+13 -2.73279e+08 1779.48 -4.69634e+13 7.70918e+07 -1186.18 3.72944e+13 3.9499e+07 14136.1 GPRESSAVG: 90350 3.34269e+13 -2.73279e+08 1777.43 -4.69634e+13 7.70918e+07 -1183.33 3.72944e+13 3.9499e+07 14132 ENERGY: 90350 7199.7894 13149.5169 5791.3233 91.4114 -31382.1055 99999999.9999 0.0000 0.0000 8380.1071 99999999.9999 299.2097 99999999.9999 99999999.9999 300.5651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90400 3.34269e+13 -2.73278e+08 1292.31 -4.69634e+13 7.70912e+07 -1072.65 3.72944e+13 3.94994e+07 14333.8 GPRESSURE: 90400 3.34269e+13 -2.73278e+08 1270.06 -4.69634e+13 7.70912e+07 -1035.82 3.72944e+13 3.94993e+07 14388 PRESSAVG: 90400 3.34269e+13 -2.73278e+08 2322.2 -4.69634e+13 7.70913e+07 -1099.01 3.72944e+13 3.94993e+07 14404.3 GPRESSAVG: 90400 3.34269e+13 -2.73278e+08 2324.25 -4.69634e+13 7.70913e+07 -1097.73 3.72944e+13 3.94993e+07 14403.5 ENERGY: 90400 7203.6236 13056.8072 5828.6823 99.5570 -31390.6373 99999999.9999 0.0000 0.0000 8438.4328 99999999.9999 301.2922 99999999.9999 99999999.9999 301.0840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90450 3.34269e+13 -2.73278e+08 1919.56 -4.69634e+13 7.7091e+07 -1159.34 3.72944e+13 3.94996e+07 13542.9 GPRESSURE: 90450 3.34269e+13 -2.73278e+08 1982.05 -4.69634e+13 7.7091e+07 -1162.85 3.72944e+13 3.94995e+07 13503.3 PRESSAVG: 90450 3.34269e+13 -2.73279e+08 1934.92 -4.69634e+13 7.70916e+07 -1379.87 3.72944e+13 3.94996e+07 13915.6 GPRESSAVG: 90450 3.34269e+13 -2.73279e+08 1934.27 -4.69634e+13 7.70916e+07 -1377.81 3.72944e+13 3.94996e+07 13910.1 ENERGY: 90450 7206.1383 13074.8821 5785.5230 90.3859 -31409.3489 99999999.9999 0.0000 0.0000 8485.7879 99999999.9999 302.9830 99999999.9999 99999999.9999 300.9117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90500 3.34269e+13 -2.73278e+08 1922.21 -4.69634e+13 7.70906e+07 -968.238 3.72944e+13 3.95001e+07 14279.7 GPRESSURE: 90500 3.34269e+13 -2.73278e+08 1980.49 -4.69634e+13 7.70906e+07 -986.357 3.72944e+13 3.95001e+07 14299.6 PRESSAVG: 90500 3.34269e+13 -2.73279e+08 1897.91 -4.69634e+13 7.70913e+07 -1020.36 3.72944e+13 3.94989e+07 14253.2 GPRESSAVG: 90500 3.34269e+13 -2.73279e+08 1900.06 -4.69634e+13 7.70912e+07 -1020.65 3.72944e+13 3.94989e+07 14251 TIMING: 90500 CPU: 3050.17, 0.0331185/step Wall: 3050.17, 0.0331185/step, 1.47653 hours remaining, 70156 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90500 7250.1849 12987.9129 5839.3877 85.4502 -31423.0258 99999999.9999 0.0000 0.0000 8568.5230 99999999.9999 305.9371 99999999.9999 99999999.9999 301.8285 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90550 3.34269e+13 -2.73278e+08 2398.31 -4.69634e+13 7.70907e+07 -1165.16 3.72944e+13 3.94998e+07 14776.1 GPRESSURE: 90550 3.34269e+13 -2.73278e+08 2361.95 -4.69634e+13 7.70907e+07 -1143.87 3.72944e+13 3.94999e+07 14744 PRESSAVG: 90550 3.34269e+13 -2.73279e+08 1597.69 -4.69634e+13 7.70912e+07 -1267.12 3.72944e+13 3.94998e+07 14521.4 GPRESSAVG: 90550 3.34269e+13 -2.73279e+08 1597.36 -4.69634e+13 7.70912e+07 -1267.62 3.72944e+13 3.94998e+07 14516.7 ENERGY: 90550 7223.7827 13053.9006 5820.8424 86.3733 -31402.0784 99999999.9999 0.0000 0.0000 8471.0028 99999999.9999 302.4551 99999999.9999 99999999.9999 302.6795 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90600 3.34269e+13 -2.73279e+08 2565.78 -4.69634e+13 7.70918e+07 -1712.79 3.72944e+13 3.94991e+07 13797.4 GPRESSURE: 90600 3.34269e+13 -2.73279e+08 2561.6 -4.69634e+13 7.70917e+07 -1692.43 3.72944e+13 3.94991e+07 13802.5 PRESSAVG: 90600 3.34269e+13 -2.73279e+08 2055.74 -4.69634e+13 7.70915e+07 -1008.43 3.72944e+13 3.94997e+07 14185.8 GPRESSAVG: 90600 3.34269e+13 -2.73279e+08 2057.5 -4.69634e+13 7.70915e+07 -1008.73 3.72944e+13 3.94997e+07 14182.2 ENERGY: 90600 7203.5324 13107.4179 5847.2932 87.2988 -31444.2867 99999999.9999 0.0000 0.0000 8410.5521 99999999.9999 300.2967 99999999.9999 99999999.9999 301.3757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90650 3.34269e+13 -2.73279e+08 1191.61 -4.69634e+13 7.70918e+07 -1768.78 3.72944e+13 3.94974e+07 15757.5 GPRESSURE: 90650 3.34269e+13 -2.73279e+08 1226.91 -4.69634e+13 7.70918e+07 -1762.35 3.72944e+13 3.94974e+07 15705.5 PRESSAVG: 90650 3.34269e+13 -2.73279e+08 1978.17 -4.69634e+13 7.70916e+07 -1778.49 3.72944e+13 3.94988e+07 14196 GPRESSAVG: 90650 3.34269e+13 -2.73279e+08 1983.03 -4.69634e+13 7.70916e+07 -1777.48 3.72944e+13 3.94988e+07 14191 ENERGY: 90650 7232.6855 13023.7868 5837.1007 88.0373 -31376.6622 99999999.9999 0.0000 0.0000 8385.1671 99999999.9999 299.3904 99999999.9999 99999999.9999 300.2998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90700 3.34269e+13 -2.7328e+08 2269.85 -4.69634e+13 7.70924e+07 -1231.25 3.72944e+13 3.94987e+07 13737 GPRESSURE: 90700 3.34269e+13 -2.7328e+08 2253 -4.69634e+13 7.70925e+07 -1181.32 3.72944e+13 3.94986e+07 13767.7 PRESSAVG: 90700 3.34269e+13 -2.73279e+08 1879.74 -4.69634e+13 7.70916e+07 -1295.13 3.72944e+13 3.94996e+07 14812.7 GPRESSAVG: 90700 3.34269e+13 -2.73279e+08 1880.51 -4.69634e+13 7.70916e+07 -1292.02 3.72944e+13 3.94996e+07 14808 ENERGY: 90700 7204.1344 13041.3684 5863.6034 84.2315 -31418.0830 99999999.9999 0.0000 0.0000 8346.9640 99999999.9999 298.0263 99999999.9999 99999999.9999 300.4056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90750 3.34269e+13 -2.73279e+08 1987.94 -4.69634e+13 7.70919e+07 -1634.38 3.72944e+13 3.95003e+07 13865.8 GPRESSURE: 90750 3.34269e+13 -2.73279e+08 1945.6 -4.69634e+13 7.70919e+07 -1689.45 3.72944e+13 3.95003e+07 13890.7 PRESSAVG: 90750 3.34269e+13 -2.73279e+08 1898.41 -4.69634e+13 7.70915e+07 -1296.41 3.72944e+13 3.94994e+07 13825 GPRESSAVG: 90750 3.34269e+13 -2.73279e+08 1900.09 -4.69634e+13 7.70915e+07 -1295.52 3.72944e+13 3.94994e+07 13823.6 ENERGY: 90750 7203.6900 13028.1229 5815.6942 92.6173 -31394.4784 99999999.9999 0.0000 0.0000 8332.2861 99999999.9999 297.5023 99999999.9999 99999999.9999 298.3518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90800 3.34269e+13 -2.73279e+08 1686.58 -4.69634e+13 7.70923e+07 -709.93 3.72944e+13 3.94991e+07 15150.6 GPRESSURE: 90800 3.34269e+13 -2.73279e+08 1694.45 -4.69634e+13 7.70923e+07 -765.94 3.72944e+13 3.94991e+07 15172.5 PRESSAVG: 90800 3.34269e+13 -2.73279e+08 1759.4 -4.69634e+13 7.70916e+07 -1048.4 3.72944e+13 3.94989e+07 14368.7 GPRESSAVG: 90800 3.34269e+13 -2.73279e+08 1758.68 -4.69634e+13 7.70916e+07 -1047.23 3.72944e+13 3.94989e+07 14362.2 ENERGY: 90800 7206.7434 13057.0696 5838.8601 80.2632 -31384.0623 99999999.9999 0.0000 0.0000 8331.3537 99999999.9999 297.4690 99999999.9999 99999999.9999 298.6452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90850 3.34269e+13 -2.73278e+08 2641.54 -4.69634e+13 7.70911e+07 -1451.41 3.72944e+13 3.94995e+07 13380.8 GPRESSURE: 90850 3.34269e+13 -2.73278e+08 2653.87 -4.69634e+13 7.70912e+07 -1419.08 3.72944e+13 3.94995e+07 13403.2 PRESSAVG: 90850 3.34269e+13 -2.73278e+08 2025.02 -4.69634e+13 7.70918e+07 -1205.44 3.72944e+13 3.9499e+07 14286.5 GPRESSAVG: 90850 3.34269e+13 -2.73278e+08 2026.84 -4.69634e+13 7.70918e+07 -1207.43 3.72944e+13 3.9499e+07 14287.3 ENERGY: 90850 7169.6323 12963.8521 5848.3055 78.8936 -31391.5956 99999999.9999 0.0000 0.0000 8423.4766 99999999.9999 300.7582 99999999.9999 99999999.9999 297.9462 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90900 3.34269e+13 -2.73278e+08 2240.44 -4.69634e+13 7.70911e+07 -1894.45 3.72944e+13 3.95006e+07 15062.6 GPRESSURE: 90900 3.34269e+13 -2.73278e+08 2221 -4.69634e+13 7.70911e+07 -1873.31 3.72944e+13 3.95006e+07 15079.5 PRESSAVG: 90900 3.34269e+13 -2.73279e+08 2100.94 -4.69634e+13 7.70912e+07 -1099.59 3.72944e+13 3.94992e+07 14280.5 GPRESSAVG: 90900 3.34269e+13 -2.73279e+08 2095.48 -4.69634e+13 7.70912e+07 -1098.21 3.72944e+13 3.94992e+07 14279.1 ENERGY: 90900 7216.4996 13097.7717 5841.5715 85.2565 -31386.3664 99999999.9999 0.0000 0.0000 8381.4336 99999999.9999 299.2571 99999999.9999 99999999.9999 299.1521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 90950 3.34269e+13 -2.73278e+08 1030.82 -4.69634e+13 7.70911e+07 -1121.32 3.72944e+13 3.94985e+07 13060.3 GPRESSURE: 90950 3.34269e+13 -2.73278e+08 1022.81 -4.69634e+13 7.7091e+07 -1198.63 3.72944e+13 3.94985e+07 13005.4 PRESSAVG: 90950 3.34269e+13 -2.73278e+08 1971.05 -4.69634e+13 7.70916e+07 -1423.14 3.72944e+13 3.94992e+07 14189.2 GPRESSAVG: 90950 3.34269e+13 -2.73278e+08 1972.17 -4.69634e+13 7.70916e+07 -1423.42 3.72944e+13 3.94992e+07 14183.3 ENERGY: 90950 7216.4113 12974.2632 5824.1994 92.0385 -31366.2293 99999999.9999 0.0000 0.0000 8429.5905 99999999.9999 300.9765 99999999.9999 99999999.9999 300.2453 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91000 3.34269e+13 -2.73278e+08 2086.32 -4.69634e+13 7.70917e+07 -1572.48 3.72944e+13 3.95002e+07 14509.1 GPRESSURE: 91000 3.34269e+13 -2.73278e+08 2133.33 -4.69634e+13 7.70917e+07 -1583.46 3.72944e+13 3.95003e+07 14491.6 PRESSAVG: 91000 3.34269e+13 -2.73278e+08 1980.72 -4.69634e+13 7.70916e+07 -1123.73 3.72944e+13 3.94998e+07 14216.5 GPRESSAVG: 91000 3.34269e+13 -2.73278e+08 1981.45 -4.69634e+13 7.70916e+07 -1127.06 3.72944e+13 3.94998e+07 14217.3 TIMING: 91000 CPU: 3066.7, 0.0330477/step Wall: 3066.7, 0.0330477/step, 1.46879 hours remaining, 71643 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91000 7156.7041 13038.6295 5829.2037 86.1973 -31358.5756 99999999.9999 0.0000 0.0000 8525.4537 99999999.9999 304.3993 99999999.9999 99999999.9999 301.7982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91050 3.34269e+13 -2.73279e+08 1618.77 -4.69634e+13 7.70923e+07 -930.907 3.72944e+13 3.94989e+07 14622.7 GPRESSURE: 91050 3.34269e+13 -2.73279e+08 1588.18 -4.69634e+13 7.70922e+07 -925.619 3.72944e+13 3.9499e+07 14582.2 PRESSAVG: 91050 3.34269e+13 -2.73279e+08 1848.56 -4.69634e+13 7.70915e+07 -1288.79 3.72944e+13 3.94992e+07 14424.1 GPRESSAVG: 91050 3.34269e+13 -2.73279e+08 1848.83 -4.69634e+13 7.70915e+07 -1285.76 3.72944e+13 3.94992e+07 14418.5 ENERGY: 91050 7191.3903 13064.9947 5816.8266 95.9433 -31394.5444 99999999.9999 0.0000 0.0000 8554.1913 99999999.9999 305.4254 99999999.9999 99999999.9999 301.1311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91100 3.34269e+13 -2.73279e+08 2499.5 -4.69634e+13 7.7092e+07 -1306.51 3.72944e+13 3.94987e+07 13921.3 GPRESSURE: 91100 3.34269e+13 -2.73279e+08 2548.77 -4.69634e+13 7.70919e+07 -1295.4 3.72944e+13 3.94986e+07 13942.1 PRESSAVG: 91100 3.34269e+13 -2.73279e+08 1912.68 -4.69634e+13 7.70916e+07 -1040.05 3.72944e+13 3.94997e+07 14137.7 GPRESSAVG: 91100 3.34269e+13 -2.73279e+08 1911.23 -4.69634e+13 7.70916e+07 -1044.95 3.72944e+13 3.94997e+07 14133.8 ENERGY: 91100 7240.8192 13164.1274 5853.6796 91.3452 -31380.0804 99999999.9999 0.0000 0.0000 8447.4033 99999999.9999 301.6125 99999999.9999 99999999.9999 303.2809 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91150 3.34269e+13 -2.73279e+08 1872.1 -4.69634e+13 7.70913e+07 -960.237 3.72944e+13 3.9499e+07 15036 GPRESSURE: 91150 3.34269e+13 -2.73279e+08 1920.22 -4.69634e+13 7.70913e+07 -931.886 3.72944e+13 3.94991e+07 15021.4 PRESSAVG: 91150 3.34269e+13 -2.73279e+08 1846.47 -4.69634e+13 7.70918e+07 -1277.63 3.72944e+13 3.94993e+07 14413.8 GPRESSAVG: 91150 3.34269e+13 -2.73279e+08 1852.58 -4.69634e+13 7.70918e+07 -1277.07 3.72944e+13 3.94993e+07 14409.8 ENERGY: 91150 7207.1421 13003.9342 5859.2156 97.7789 -31409.7981 99999999.9999 0.0000 0.0000 8499.0873 99999999.9999 303.4579 99999999.9999 99999999.9999 302.5312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91200 3.34269e+13 -2.73279e+08 1463.13 -4.69634e+13 7.70918e+07 -1734.61 3.72944e+13 3.9499e+07 14432 GPRESSURE: 91200 3.34269e+13 -2.73279e+08 1411.34 -4.69634e+13 7.70918e+07 -1756.91 3.72944e+13 3.9499e+07 14376.5 PRESSAVG: 91200 3.34269e+13 -2.73279e+08 2064.98 -4.69634e+13 7.70915e+07 -1343.61 3.72944e+13 3.94994e+07 13971.9 GPRESSAVG: 91200 3.34269e+13 -2.73279e+08 2063.45 -4.69634e+13 7.70915e+07 -1342.72 3.72944e+13 3.94994e+07 13965.6 ENERGY: 91200 7190.7220 13084.0108 5880.0297 92.1305 -31410.0494 99999999.9999 0.0000 0.0000 8403.9745 99999999.9999 300.0619 99999999.9999 99999999.9999 301.8070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91250 3.34269e+13 -2.73279e+08 1699.56 -4.69634e+13 7.70917e+07 -1058.68 3.72944e+13 3.94994e+07 14578.7 GPRESSURE: 91250 3.34269e+13 -2.73279e+08 1681.3 -4.69634e+13 7.70917e+07 -1064.67 3.72944e+13 3.94994e+07 14584.5 PRESSAVG: 91250 3.34269e+13 -2.73279e+08 1885.2 -4.69634e+13 7.70915e+07 -1240.48 3.72944e+13 3.94992e+07 14541.6 GPRESSAVG: 91250 3.34269e+13 -2.73279e+08 1878.44 -4.69634e+13 7.70915e+07 -1245.49 3.72944e+13 3.94992e+07 14539.7 ENERGY: 91250 7231.7314 13042.7893 5851.9490 93.1312 -31368.2432 99999999.9999 0.0000 0.0000 8448.3701 99999999.9999 301.6470 99999999.9999 99999999.9999 301.9365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91300 3.34269e+13 -2.73278e+08 1306.97 -4.69634e+13 7.70911e+07 -1627.53 3.72944e+13 3.95003e+07 13788.6 GPRESSURE: 91300 3.34269e+13 -2.73278e+08 1404.13 -4.69634e+13 7.70911e+07 -1632.72 3.72944e+13 3.95003e+07 13799.9 PRESSAVG: 91300 3.34269e+13 -2.73278e+08 1378.98 -4.69634e+13 7.70913e+07 -1157.75 3.72944e+13 3.94994e+07 14470.7 GPRESSAVG: 91300 3.34269e+13 -2.73278e+08 1382.64 -4.69634e+13 7.70913e+07 -1157.13 3.72944e+13 3.94994e+07 14468.3 ENERGY: 91300 7233.5106 13060.1893 5838.0620 87.0807 -31343.4926 99999999.9999 0.0000 0.0000 8495.2342 99999999.9999 303.3203 99999999.9999 99999999.9999 303.2667 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91350 3.34269e+13 -2.73278e+08 1662.52 -4.69634e+13 7.70926e+07 -1266.47 3.72944e+13 3.94995e+07 14260.6 GPRESSURE: 91350 3.34269e+13 -2.73278e+08 1640.97 -4.69634e+13 7.70926e+07 -1256.54 3.72944e+13 3.94996e+07 14240.8 PRESSAVG: 91350 3.34269e+13 -2.73278e+08 2020.05 -4.69634e+13 7.70917e+07 -1462.92 3.72944e+13 3.94993e+07 14053.7 GPRESSAVG: 91350 3.34269e+13 -2.73278e+08 2023.2 -4.69634e+13 7.70917e+07 -1460.95 3.72944e+13 3.94993e+07 14049.8 ENERGY: 91350 7104.4724 13127.9431 5843.3323 80.9324 -31381.5433 99999999.9999 0.0000 0.0000 8469.6188 99999999.9999 302.4057 99999999.9999 99999999.9999 302.9480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91400 3.34269e+13 -2.73279e+08 1740.17 -4.69634e+13 7.70922e+07 -833.899 3.72944e+13 3.94999e+07 13494.1 GPRESSURE: 91400 3.34269e+13 -2.73279e+08 1727.09 -4.69634e+13 7.70921e+07 -834.581 3.72944e+13 3.94999e+07 13546.1 PRESSAVG: 91400 3.34269e+13 -2.73278e+08 1954.52 -4.69634e+13 7.70917e+07 -1291.51 3.72944e+13 3.94993e+07 14167.7 GPRESSAVG: 91400 3.34269e+13 -2.73278e+08 1947.63 -4.69634e+13 7.70917e+07 -1290 3.72944e+13 3.94993e+07 14162.7 ENERGY: 91400 7142.0076 13015.2847 5840.9684 90.9867 -31371.1210 99999999.9999 0.0000 0.0000 8457.2190 99999999.9999 301.9630 99999999.9999 99999999.9999 302.6939 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91450 3.34269e+13 -2.73278e+08 1725.58 -4.69634e+13 7.70915e+07 -1632.8 3.72944e+13 3.94982e+07 14664.1 GPRESSURE: 91450 3.34269e+13 -2.73278e+08 1736.12 -4.69634e+13 7.70915e+07 -1627.74 3.72944e+13 3.94982e+07 14720.6 PRESSAVG: 91450 3.34269e+13 -2.73279e+08 1895.51 -4.69634e+13 7.70917e+07 -1193.09 3.72944e+13 3.9499e+07 14127.1 GPRESSAVG: 91450 3.34269e+13 -2.73279e+08 1899.36 -4.69634e+13 7.70917e+07 -1194.06 3.72944e+13 3.9499e+07 14130.1 ENERGY: 91450 7267.7543 13095.1537 5841.8026 90.5463 -31343.0438 99999999.9999 0.0000 0.0000 8368.7680 99999999.9999 298.8049 99999999.9999 99999999.9999 300.5986 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91500 3.34269e+13 -2.73279e+08 2225.64 -4.69634e+13 7.70914e+07 -1013.44 3.72944e+13 3.95001e+07 14657.3 GPRESSURE: 91500 3.34269e+13 -2.73279e+08 2264.28 -4.69634e+13 7.70914e+07 -1049.75 3.72944e+13 3.95002e+07 14675.9 PRESSAVG: 91500 3.34269e+13 -2.73279e+08 1964.78 -4.69634e+13 7.70912e+07 -1277.02 3.72944e+13 3.9499e+07 14698.8 GPRESSAVG: 91500 3.34269e+13 -2.73279e+08 1961.97 -4.69634e+13 7.70912e+07 -1275.72 3.72944e+13 3.9499e+07 14695.2 TIMING: 91500 CPU: 3083.26, 0.0331302/step Wall: 3083.26, 0.0331302/step, 1.46785 hours remaining, 71338 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91500 7210.9531 12966.8175 5869.0172 91.1057 -31379.2868 99999999.9999 0.0000 0.0000 8480.2731 99999999.9999 302.7861 99999999.9999 99999999.9999 300.2118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91550 3.34269e+13 -2.73279e+08 1753.35 -4.69634e+13 7.70911e+07 -1092.56 3.72944e+13 3.94979e+07 14789.8 GPRESSURE: 91550 3.34269e+13 -2.73278e+08 1785.19 -4.69634e+13 7.70911e+07 -995.765 3.72944e+13 3.94979e+07 14796.9 PRESSAVG: 91550 3.34269e+13 -2.73278e+08 1894.09 -4.69634e+13 7.70916e+07 -1217.94 3.72944e+13 3.94999e+07 14321 GPRESSAVG: 91550 3.34269e+13 -2.73278e+08 1898.72 -4.69634e+13 7.70916e+07 -1219.56 3.72944e+13 3.94999e+07 14316.1 ENERGY: 91550 7169.7209 13040.4616 5867.7299 86.5562 -31392.3153 99999999.9999 0.0000 0.0000 8372.3534 99999999.9999 298.9329 99999999.9999 99999999.9999 299.3328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91600 3.34269e+13 -2.7328e+08 2300.92 -4.69634e+13 7.70923e+07 -1162.31 3.72944e+13 3.95002e+07 13381.9 GPRESSURE: 91600 3.34269e+13 -2.7328e+08 2342.41 -4.69634e+13 7.70922e+07 -1197.21 3.72944e+13 3.95002e+07 13407.9 PRESSAVG: 91600 3.34269e+13 -2.73279e+08 2055.86 -4.69634e+13 7.70913e+07 -1323.17 3.72944e+13 3.94993e+07 14099.7 GPRESSAVG: 91600 3.34269e+13 -2.73279e+08 2053.82 -4.69634e+13 7.70913e+07 -1322.1 3.72944e+13 3.94993e+07 14096.4 ENERGY: 91600 7228.0861 13017.4647 5860.4580 102.9828 -31384.8916 99999999.9999 0.0000 0.0000 8369.0537 99999999.9999 298.8151 99999999.9999 99999999.9999 300.5147 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91650 3.34269e+13 -2.73279e+08 1390.91 -4.69634e+13 7.70907e+07 -565.839 3.72944e+13 3.94977e+07 15535.8 GPRESSURE: 91650 3.34269e+13 -2.73279e+08 1371.24 -4.69634e+13 7.70907e+07 -594.328 3.72944e+13 3.94976e+07 15520.5 PRESSAVG: 91650 3.34269e+13 -2.73279e+08 1823.06 -4.69634e+13 7.70916e+07 -1160.1 3.72944e+13 3.94992e+07 14257 GPRESSAVG: 91650 3.34269e+13 -2.73279e+08 1823.46 -4.69634e+13 7.70916e+07 -1163.26 3.72944e+13 3.94992e+07 14253.6 ENERGY: 91650 7155.2852 13107.0684 5833.3339 89.2095 -31375.1995 99999999.9999 0.0000 0.0000 8277.0182 99999999.9999 295.5289 99999999.9999 99999999.9999 299.5443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91700 3.34269e+13 -2.73279e+08 1822.43 -4.69634e+13 7.70913e+07 -1237.22 3.72944e+13 3.95005e+07 14665.9 GPRESSURE: 91700 3.34269e+13 -2.73279e+08 1809.8 -4.69634e+13 7.70914e+07 -1272.18 3.72944e+13 3.95005e+07 14653.9 PRESSAVG: 91700 3.34269e+13 -2.73278e+08 1900.35 -4.69634e+13 7.70915e+07 -1338.46 3.72944e+13 3.94995e+07 14428.6 GPRESSAVG: 91700 3.34269e+13 -2.73278e+08 1896.91 -4.69634e+13 7.70915e+07 -1336.91 3.72944e+13 3.94995e+07 14424.1 ENERGY: 91700 7177.4161 13009.3953 5842.6934 86.7036 -31387.3224 99999999.9999 0.0000 0.0000 8325.1344 99999999.9999 297.2469 99999999.9999 99999999.9999 299.0659 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91750 3.34269e+13 -2.73279e+08 1658.36 -4.69634e+13 7.70914e+07 -551.924 3.72944e+13 3.95007e+07 14647.2 GPRESSURE: 91750 3.34269e+13 -2.73279e+08 1681.45 -4.69634e+13 7.70913e+07 -524.572 3.72944e+13 3.95007e+07 14713.2 PRESSAVG: 91750 3.34269e+13 -2.73278e+08 1727.48 -4.69634e+13 7.70915e+07 -911.72 3.72944e+13 3.94993e+07 14410.1 GPRESSAVG: 91750 3.34269e+13 -2.73278e+08 1728.65 -4.69634e+13 7.70915e+07 -914.897 3.72944e+13 3.94993e+07 14406.9 ENERGY: 91750 7223.2598 12957.5191 5852.2506 97.4216 -31403.5560 99999999.9999 0.0000 0.0000 8360.4830 99999999.9999 298.5090 99999999.9999 99999999.9999 298.4093 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91800 3.34269e+13 -2.73278e+08 2450.39 -4.69634e+13 7.70916e+07 -1564.16 3.72944e+13 3.9499e+07 13527.5 GPRESSURE: 91800 3.34269e+13 -2.73278e+08 2452.06 -4.69634e+13 7.70915e+07 -1527.69 3.72944e+13 3.9499e+07 13514.9 PRESSAVG: 91800 3.34269e+13 -2.73279e+08 1882.46 -4.69634e+13 7.70917e+07 -1188.91 3.72944e+13 3.94994e+07 14513.6 GPRESSAVG: 91800 3.34269e+13 -2.73279e+08 1885.95 -4.69634e+13 7.70917e+07 -1192.84 3.72944e+13 3.94994e+07 14512 ENERGY: 91800 7174.6717 13030.4432 5835.7283 97.8853 -31390.1874 99999999.9999 0.0000 0.0000 8335.8252 99999999.9999 297.6286 99999999.9999 99999999.9999 297.7739 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91850 3.34269e+13 -2.73279e+08 2509.72 -4.69634e+13 7.70916e+07 -1877.63 3.72944e+13 3.94997e+07 13311.3 GPRESSURE: 91850 3.34269e+13 -2.73279e+08 2515.35 -4.69634e+13 7.70916e+07 -1892.8 3.72944e+13 3.94997e+07 13339.2 PRESSAVG: 91850 3.34269e+13 -2.73279e+08 2154.45 -4.69634e+13 7.70912e+07 -1464.41 3.72944e+13 3.94991e+07 14303 GPRESSAVG: 91850 3.34269e+13 -2.73279e+08 2155.86 -4.69634e+13 7.70912e+07 -1460.4 3.72944e+13 3.94991e+07 14301 ENERGY: 91850 7188.1004 12900.3346 5875.3239 93.1059 -31405.7105 99999999.9999 0.0000 0.0000 8385.2084 99999999.9999 299.3919 99999999.9999 99999999.9999 297.5510 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91900 3.34269e+13 -2.73279e+08 2550.17 -4.69634e+13 7.70927e+07 -820.364 3.72944e+13 3.94998e+07 14627.3 GPRESSURE: 91900 3.34269e+13 -2.73279e+08 2493.3 -4.69634e+13 7.70927e+07 -780.056 3.72944e+13 3.94998e+07 14671 PRESSAVG: 91900 3.34269e+13 -2.73279e+08 1819.91 -4.69634e+13 7.70914e+07 -1383.41 3.72944e+13 3.94993e+07 14238.3 GPRESSAVG: 91900 3.34269e+13 -2.73279e+08 1817.19 -4.69634e+13 7.70914e+07 -1381.24 3.72944e+13 3.94993e+07 14234.5 ENERGY: 91900 7184.3059 12987.8863 5860.6055 88.5715 -31367.0974 99999999.9999 0.0000 0.0000 8408.0337 99999999.9999 300.2068 99999999.9999 99999999.9999 298.8311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 91950 3.34269e+13 -2.73278e+08 2230.11 -4.69634e+13 7.70924e+07 -1581.63 3.72944e+13 3.94997e+07 13817.3 GPRESSURE: 91950 3.34269e+13 -2.73278e+08 2213.59 -4.69634e+13 7.70923e+07 -1613.28 3.72944e+13 3.94998e+07 13820.8 PRESSAVG: 91950 3.34269e+13 -2.73278e+08 1931.25 -4.69634e+13 7.70915e+07 -985.218 3.72944e+13 3.94996e+07 14148.1 GPRESSAVG: 91950 3.34269e+13 -2.73278e+08 1933.69 -4.69634e+13 7.70915e+07 -992.158 3.72944e+13 3.94996e+07 14144.4 ENERGY: 91950 7143.3160 12998.7449 5871.1957 87.9884 -31397.3942 99999999.9999 0.0000 0.0000 8394.6771 99999999.9999 299.7299 99999999.9999 99999999.9999 297.7753 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92000 3.34269e+13 -2.73278e+08 2085.1 -4.69634e+13 7.70907e+07 -901.657 3.72944e+13 3.94994e+07 14006.2 GPRESSURE: 92000 3.34269e+13 -2.73278e+08 2014.08 -4.69634e+13 7.70907e+07 -886.567 3.72944e+13 3.94995e+07 14013.2 PRESSAVG: 92000 3.34269e+13 -2.73278e+08 1795.71 -4.69634e+13 7.70914e+07 -1259.66 3.72944e+13 3.94994e+07 14118 GPRESSAVG: 92000 3.34269e+13 -2.73278e+08 1791.36 -4.69634e+13 7.70914e+07 -1258.45 3.72944e+13 3.94994e+07 14115.2 TIMING: 92000 CPU: 3099.79, 0.0330618/step Wall: 3099.79, 0.0330617/step, 1.46023 hours remaining, 71472 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 7202.2426 13084.2476 5845.8683 89.0319 -31381.6327 99999999.9999 0.0000 0.0000 8362.5627 99999999.9999 298.5833 99999999.9999 99999999.9999 299.2350 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92050 3.34269e+13 -2.73278e+08 1701.17 -4.69634e+13 7.70904e+07 -1462.76 3.72944e+13 3.94982e+07 14584.3 GPRESSURE: 92050 3.34269e+13 -2.73278e+08 1673.86 -4.69634e+13 7.70904e+07 -1443.38 3.72944e+13 3.94982e+07 14570.4 PRESSAVG: 92050 3.34269e+13 -2.73278e+08 2108.28 -4.69634e+13 7.70916e+07 -1299.97 3.72944e+13 3.94991e+07 14291.1 GPRESSAVG: 92050 3.34269e+13 -2.73278e+08 2108.95 -4.69634e+13 7.70916e+07 -1300.58 3.72944e+13 3.94991e+07 14288.2 ENERGY: 92050 7185.7470 13061.4408 5896.9679 97.1029 -31350.7650 99999999.9999 0.0000 0.0000 8350.9304 99999999.9999 298.1680 99999999.9999 99999999.9999 299.2572 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92100 3.34269e+13 -2.73279e+08 1927.73 -4.69634e+13 7.70911e+07 -774.304 3.72944e+13 3.94983e+07 14548.9 GPRESSURE: 92100 3.34269e+13 -2.73279e+08 1848.41 -4.69634e+13 7.70911e+07 -830.578 3.72944e+13 3.94984e+07 14570.2 PRESSAVG: 92100 3.34269e+13 -2.73278e+08 1731.25 -4.69634e+13 7.70914e+07 -1394.3 3.72944e+13 3.94995e+07 14423.9 GPRESSAVG: 92100 3.34269e+13 -2.73278e+08 1730.66 -4.69634e+13 7.70914e+07 -1394.73 3.72944e+13 3.94995e+07 14420.9 ENERGY: 92100 7181.1757 13081.3027 5814.6975 91.1037 -31361.3700 99999999.9999 0.0000 0.0000 8465.2506 99999999.9999 302.2497 99999999.9999 99999999.9999 300.2851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92150 3.34269e+13 -2.73279e+08 1831.1 -4.69634e+13 7.7092e+07 -1631.61 3.72944e+13 3.95002e+07 14012.7 GPRESSURE: 92150 3.34269e+13 -2.73279e+08 1824.05 -4.69634e+13 7.7092e+07 -1691.67 3.72944e+13 3.95002e+07 13998.6 PRESSAVG: 92150 3.34269e+13 -2.73279e+08 1996.39 -4.69634e+13 7.70917e+07 -1365.07 3.72944e+13 3.94998e+07 14360.8 GPRESSAVG: 92150 3.34269e+13 -2.73279e+08 1995.34 -4.69634e+13 7.70917e+07 -1365.37 3.72944e+13 3.94998e+07 14355.3 ENERGY: 92150 7135.6429 13012.3601 5842.6649 88.3153 -31371.0771 99999999.9999 0.0000 0.0000 8480.3740 99999999.9999 302.7897 99999999.9999 99999999.9999 300.9535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92200 3.34269e+13 -2.73279e+08 1842.91 -4.69634e+13 7.7091e+07 -1308.42 3.72944e+13 3.95005e+07 13806 GPRESSURE: 92200 3.34269e+13 -2.73279e+08 1767.74 -4.69634e+13 7.7091e+07 -1311.36 3.72944e+13 3.95006e+07 13798.6 PRESSAVG: 92200 3.34269e+13 -2.73279e+08 1759.13 -4.69634e+13 7.70913e+07 -1192.08 3.72944e+13 3.94994e+07 14013.5 GPRESSAVG: 92200 3.34269e+13 -2.73279e+08 1758.03 -4.69634e+13 7.70913e+07 -1193.33 3.72944e+13 3.94994e+07 14009.6 ENERGY: 92200 7180.7554 13084.2929 5862.8874 92.4142 -31377.6034 99999999.9999 0.0000 0.0000 8370.3836 99999999.9999 298.8625 99999999.9999 99999999.9999 300.6489 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92250 3.34269e+13 -2.73279e+08 1734.78 -4.69634e+13 7.70916e+07 -972.387 3.72944e+13 3.94998e+07 14705.2 GPRESSURE: 92250 3.34269e+13 -2.73279e+08 1727.06 -4.69634e+13 7.70916e+07 -1006.07 3.72944e+13 3.94998e+07 14733.9 PRESSAVG: 92250 3.34269e+13 -2.73279e+08 1650.88 -4.69634e+13 7.70914e+07 -932.406 3.72944e+13 3.94991e+07 14717.9 GPRESSAVG: 92250 3.34269e+13 -2.73279e+08 1650.17 -4.69634e+13 7.70914e+07 -932.857 3.72944e+13 3.94991e+07 14714 ENERGY: 92250 7248.3496 13006.1693 5826.6596 92.2294 -31396.6451 99999999.9999 0.0000 0.0000 8479.5824 99999999.9999 302.7615 99999999.9999 99999999.9999 300.3586 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92300 3.34269e+13 -2.73279e+08 2436.75 -4.69634e+13 7.70916e+07 -2033.06 3.72944e+13 3.94999e+07 13903.9 GPRESSURE: 92300 3.34269e+13 -2.73279e+08 2548.46 -4.69634e+13 7.70915e+07 -2017.33 3.72944e+13 3.94999e+07 13981.1 PRESSAVG: 92300 3.34269e+13 -2.73279e+08 2053.01 -4.69634e+13 7.70912e+07 -1116.15 3.72944e+13 3.94994e+07 14147 GPRESSAVG: 92300 3.34269e+13 -2.73279e+08 2053.52 -4.69634e+13 7.70912e+07 -1118.02 3.72944e+13 3.94994e+07 14145.5 ENERGY: 92300 7202.3206 13066.4091 5865.4702 90.6043 -31372.2351 99999999.9999 0.0000 0.0000 8356.0204 99999999.9999 298.3497 99999999.9999 99999999.9999 301.1949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92350 3.34269e+13 -2.73278e+08 1428.06 -4.69634e+13 7.70909e+07 1.03843 3.72944e+13 3.94986e+07 13644.1 GPRESSURE: 92350 3.34269e+13 -2.73278e+08 1371.81 -4.69634e+13 7.70911e+07 43.7768 3.72944e+13 3.94985e+07 13574.2 PRESSAVG: 92350 3.34269e+13 -2.73278e+08 1884.48 -4.69634e+13 7.70916e+07 -1150.79 3.72944e+13 3.94993e+07 14210 GPRESSAVG: 92350 3.34269e+13 -2.73278e+08 1882.47 -4.69634e+13 7.70916e+07 -1151.78 3.72944e+13 3.94993e+07 14205.1 ENERGY: 92350 7164.2773 13057.4619 5853.8092 94.6827 -31377.3208 99999999.9999 0.0000 0.0000 8392.6945 99999999.9999 299.6591 99999999.9999 99999999.9999 299.9699 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3139.76 LOAD: AVG 2.99825 MAX 3.15572 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.967251 LDB: TIME 3139.76 LOAD: AVG 2.99825 MAX 3.05785 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.967251 PRESSURE: 92400 3.34269e+13 -2.73279e+08 2143.51 -4.69634e+13 7.709e+07 -1223.68 3.72944e+13 3.94996e+07 14487.9 GPRESSURE: 92400 3.34269e+13 -2.73279e+08 2170.14 -4.69634e+13 7.70899e+07 -1151.17 3.72944e+13 3.94995e+07 14519.3 PRESSAVG: 92400 3.34269e+13 -2.73279e+08 2014.9 -4.69634e+13 7.70914e+07 -1393.48 3.72944e+13 3.94987e+07 14447.4 GPRESSAVG: 92400 3.34269e+13 -2.73279e+08 2018.46 -4.69634e+13 7.70914e+07 -1391.38 3.72944e+13 3.94987e+07 14441.2 ENERGY: 92400 7214.3824 13053.5736 5837.9346 90.9658 -31366.8601 99999999.9999 0.0000 0.0000 8353.7267 99999999.9999 298.2678 99999999.9999 99999999.9999 299.2246 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92450 3.34269e+13 -2.73279e+08 1828.81 -4.69634e+13 7.70906e+07 -920.29 3.72944e+13 3.94974e+07 13435.2 GPRESSURE: 92450 3.34269e+13 -2.73279e+08 1882.45 -4.69634e+13 7.70907e+07 -912.413 3.72944e+13 3.94974e+07 13394.2 PRESSAVG: 92450 3.34269e+13 -2.73278e+08 2102.2 -4.69634e+13 7.70912e+07 -1523.95 3.72944e+13 3.94996e+07 14493.9 GPRESSAVG: 92450 3.34269e+13 -2.73278e+08 2100.77 -4.69634e+13 7.70912e+07 -1524.23 3.72944e+13 3.94996e+07 14488.9 ENERGY: 92450 7213.3864 12952.5069 5869.9869 96.1923 -31422.6976 99999999.9999 0.0000 0.0000 8391.5456 99999999.9999 299.6181 99999999.9999 99999999.9999 298.5554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92500 3.34269e+13 -2.73279e+08 2107.61 -4.69634e+13 7.70925e+07 -1442.88 3.72944e+13 3.94985e+07 14422.9 GPRESSURE: 92500 3.34269e+13 -2.73279e+08 2081.48 -4.69634e+13 7.70925e+07 -1446.32 3.72944e+13 3.94985e+07 14404.9 PRESSAVG: 92500 3.34269e+13 -2.73279e+08 2079.65 -4.69634e+13 7.70914e+07 -1308.45 3.72944e+13 3.94994e+07 14173.7 GPRESSAVG: 92500 3.34269e+13 -2.73279e+08 2078.14 -4.69634e+13 7.70914e+07 -1304.97 3.72944e+13 3.94994e+07 14170 TIMING: 92500 CPU: 3117.13, 0.0346744/step Wall: 3117.13, 0.0346744/step, 1.52664 hours remaining, 71441 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92500 7257.4393 12944.0356 5860.0870 86.3746 -31436.6314 99999999.9999 0.0000 0.0000 8390.5187 99999999.9999 299.5815 99999999.9999 99999999.9999 298.5046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92550 3.34269e+13 -2.73278e+08 1821.51 -4.69634e+13 7.70923e+07 -1429.72 3.72944e+13 3.95003e+07 14964.5 GPRESSURE: 92550 3.34269e+13 -2.73278e+08 1882.96 -4.69634e+13 7.70923e+07 -1453 3.72944e+13 3.95002e+07 15012 PRESSAVG: 92550 3.34269e+13 -2.73279e+08 1581.48 -4.69634e+13 7.70916e+07 -1275.45 3.72944e+13 3.94992e+07 14381.5 GPRESSAVG: 92550 3.34269e+13 -2.73279e+08 1583.79 -4.69634e+13 7.70916e+07 -1273.28 3.72944e+13 3.94992e+07 14376.6 ENERGY: 92550 7202.4097 12924.3562 5845.0097 77.3923 -31345.5367 99999999.9999 0.0000 0.0000 8483.7955 99999999.9999 302.9119 99999999.9999 99999999.9999 299.4940 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92600 3.34269e+13 -2.73279e+08 2017.82 -4.69634e+13 7.70918e+07 -1478.09 3.72944e+13 3.94999e+07 14363.5 GPRESSURE: 92600 3.34269e+13 -2.73279e+08 2061.23 -4.69634e+13 7.70918e+07 -1415.13 3.72944e+13 3.94999e+07 14374.2 PRESSAVG: 92600 3.34269e+13 -2.73278e+08 2021.23 -4.69634e+13 7.70914e+07 -1320.54 3.72944e+13 3.94991e+07 14115.8 GPRESSAVG: 92600 3.34269e+13 -2.73278e+08 2024.04 -4.69634e+13 7.70914e+07 -1321.73 3.72944e+13 3.94991e+07 14116.2 ENERGY: 92600 7212.8125 13012.8134 5824.5262 80.6014 -31350.7687 99999999.9999 0.0000 0.0000 8430.6778 99999999.9999 301.0153 99999999.9999 99999999.9999 299.4260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92650 3.34269e+13 -2.73278e+08 2312.96 -4.69634e+13 7.70913e+07 -685.524 3.72944e+13 3.94994e+07 13870 GPRESSURE: 92650 3.34269e+13 -2.73278e+08 2320.91 -4.69634e+13 7.70912e+07 -693.086 3.72944e+13 3.94994e+07 13827.6 PRESSAVG: 92650 3.34269e+13 -2.73279e+08 1828.83 -4.69634e+13 7.70914e+07 -1193.92 3.72944e+13 3.94995e+07 14083.4 GPRESSAVG: 92650 3.34269e+13 -2.73279e+08 1828.47 -4.69634e+13 7.70913e+07 -1190.44 3.72944e+13 3.94995e+07 14078.3 ENERGY: 92650 7205.0842 13067.9695 5844.8068 84.7462 -31337.9884 99999999.9999 0.0000 0.0000 8418.6214 99999999.9999 300.5849 99999999.9999 99999999.9999 299.7865 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92700 3.34269e+13 -2.73278e+08 891.128 -4.69634e+13 7.70896e+07 -1381.31 3.72944e+13 3.95014e+07 14187 GPRESSURE: 92700 3.34269e+13 -2.73279e+08 972.438 -4.69634e+13 7.70896e+07 -1442.9 3.72944e+13 3.95014e+07 14176.7 PRESSAVG: 92700 3.34269e+13 -2.73278e+08 2142.92 -4.69634e+13 7.70914e+07 -1315.59 3.72944e+13 3.94996e+07 14237.8 GPRESSAVG: 92700 3.34269e+13 -2.73278e+08 2146.38 -4.69634e+13 7.70914e+07 -1321.45 3.72944e+13 3.94996e+07 14232.8 ENERGY: 92700 7198.2726 13083.2407 5782.3133 100.8910 -31366.1888 99999999.9999 0.0000 0.0000 8461.0882 99999999.9999 302.1011 99999999.9999 99999999.9999 302.4372 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92750 3.34269e+13 -2.73278e+08 1677.39 -4.69634e+13 7.70904e+07 -635.03 3.72944e+13 3.94988e+07 13452.9 GPRESSURE: 92750 3.34269e+13 -2.73278e+08 1701.86 -4.69634e+13 7.70904e+07 -580.595 3.72944e+13 3.94989e+07 13441.3 PRESSAVG: 92750 3.34269e+13 -2.73279e+08 1485.12 -4.69634e+13 7.70915e+07 -1045.84 3.72944e+13 3.94996e+07 14181.9 GPRESSAVG: 92750 3.34269e+13 -2.73279e+08 1483.41 -4.69634e+13 7.70915e+07 -1038.42 3.72944e+13 3.94996e+07 14178.6 ENERGY: 92750 7187.6765 13080.9211 5837.7726 90.6772 -31369.4733 99999999.9999 0.0000 0.0000 8339.2252 99999999.9999 297.7500 99999999.9999 99999999.9999 300.3773 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92800 3.34269e+13 -2.73278e+08 1277.76 -4.69634e+13 7.7091e+07 -958.938 3.72944e+13 3.94985e+07 14169 GPRESSURE: 92800 3.34269e+13 -2.73278e+08 1345.24 -4.69634e+13 7.7091e+07 -995.919 3.72944e+13 3.94984e+07 14193.5 PRESSAVG: 92800 3.34269e+13 -2.73278e+08 2026.8 -4.69634e+13 7.70914e+07 -1408.45 3.72944e+13 3.94993e+07 14253.5 GPRESSAVG: 92800 3.34269e+13 -2.73278e+08 2024.98 -4.69634e+13 7.70914e+07 -1408.62 3.72944e+13 3.94993e+07 14249.8 ENERGY: 92800 7197.7054 12916.8970 5885.4918 97.9862 -31380.6796 99999999.9999 0.0000 0.0000 8402.2237 99999999.9999 299.9994 99999999.9999 99999999.9999 299.2280 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92850 3.34269e+13 -2.73278e+08 1390.47 -4.69634e+13 7.70923e+07 -1849.35 3.72944e+13 3.94994e+07 14543.8 GPRESSURE: 92850 3.34269e+13 -2.73278e+08 1370.06 -4.69634e+13 7.70923e+07 -1879.16 3.72944e+13 3.94994e+07 14526.2 PRESSAVG: 92850 3.34269e+13 -2.73279e+08 1691.92 -4.69634e+13 7.70913e+07 -1109.48 3.72944e+13 3.94995e+07 14227.7 GPRESSAVG: 92850 3.34269e+13 -2.73279e+08 1693.52 -4.69634e+13 7.70913e+07 -1113.64 3.72944e+13 3.94995e+07 14224 ENERGY: 92850 7268.3810 12987.7134 5862.9603 93.4171 -31354.0276 99999999.9999 0.0000 0.0000 8282.4474 99999999.9999 295.7228 99999999.9999 99999999.9999 298.6415 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92900 3.34269e+13 -2.73278e+08 2134.51 -4.69634e+13 7.70921e+07 -1543.61 3.72944e+13 3.94994e+07 14771.6 GPRESSURE: 92900 3.34269e+13 -2.73278e+08 2162.01 -4.69634e+13 7.70921e+07 -1478.77 3.72944e+13 3.94994e+07 14803.8 PRESSAVG: 92900 3.34269e+13 -2.73279e+08 1948.88 -4.69634e+13 7.70916e+07 -1443.07 3.72944e+13 3.94991e+07 14415.7 GPRESSAVG: 92900 3.34269e+13 -2.73279e+08 1948.04 -4.69634e+13 7.70916e+07 -1448.01 3.72944e+13 3.94991e+07 14411.1 ENERGY: 92900 7194.7904 13038.9962 5849.5919 79.7413 -31366.1180 99999999.9999 0.0000 0.0000 8306.7859 99999999.9999 296.5918 99999999.9999 99999999.9999 297.7845 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 92950 3.34269e+13 -2.73279e+08 1804.84 -4.69634e+13 7.7091e+07 -1174.7 3.72944e+13 3.94991e+07 13462.3 GPRESSURE: 92950 3.34269e+13 -2.73279e+08 1836.89 -4.69634e+13 7.7091e+07 -1134.11 3.72944e+13 3.9499e+07 13466 PRESSAVG: 92950 3.34269e+13 -2.73279e+08 2049.48 -4.69634e+13 7.70915e+07 -1117.42 3.72944e+13 3.94996e+07 14404.8 GPRESSAVG: 92950 3.34269e+13 -2.73279e+08 2047.79 -4.69634e+13 7.70915e+07 -1110.48 3.72944e+13 3.94996e+07 14397.2 ENERGY: 92950 7166.5793 12994.2060 5852.6223 88.0361 -31355.5203 99999999.9999 0.0000 0.0000 8335.8206 99999999.9999 297.6285 99999999.9999 99999999.9999 298.1197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93000 3.34269e+13 -2.73278e+08 1664.64 -4.69634e+13 7.70908e+07 -1177.21 3.72944e+13 3.95005e+07 13957.1 GPRESSURE: 93000 3.34269e+13 -2.73278e+08 1730.58 -4.69634e+13 7.70908e+07 -1211.1 3.72944e+13 3.95005e+07 14016.7 PRESSAVG: 93000 3.34269e+13 -2.73279e+08 1360.41 -4.69634e+13 7.70916e+07 -1296.59 3.72944e+13 3.94993e+07 14384 GPRESSAVG: 93000 3.34269e+13 -2.73279e+08 1363.38 -4.69634e+13 7.70916e+07 -1302.62 3.72944e+13 3.94993e+07 14382.6 TIMING: 93000 CPU: 3133.87, 0.0334787/step Wall: 3133.87, 0.0334787/step, 1.46934 hours remaining, 71506 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93000 7183.3072 13103.4646 5818.1384 83.8813 -31372.7487 99999999.9999 0.0000 0.0000 8266.7211 99999999.9999 295.1613 99999999.9999 99999999.9999 297.8200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 PRESSURE: 93050 3.34269e+13 -2.7328e+08 2508.78 -4.69634e+13 7.70908e+07 -1314.04 3.72944e+13 3.94974e+07 13362.6 GPRESSURE: 93050 3.34269e+13 -2.7328e+08 2524.09 -4.69634e+13 7.70909e+07 -1317.33 3.72944e+13 3.94974e+07 13318.4 PRESSAVG: 93050 3.34269e+13 -2.73279e+08 1991.09 -4.69634e+13 7.70914e+07 -1089.84 3.72944e+13 3.94991e+07 13811.9 GPRESSAVG: 93050 3.34269e+13 -2.73279e+08 1991.17 -4.69634e+13 7.70914e+07 -1089.61 3.72944e+13 3.94991e+07 13804.8 ENERGY: 93050 7145.8007 13010.7625 5791.6535 95.0700 -31376.1729 99999999.9999 0.0000 0.0000 8390.6724 99999999.9999 299.5869 99999999.9999 99999999.9999 297.2340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93100 3.34269e+13 -2.73278e+08 1765.78 -4.69634e+13 7.70911e+07 -1144.77 3.72944e+13 3.95003e+07 14727.4 GPRESSURE: 93100 3.34269e+13 -2.73278e+08 1784.33 -4.69634e+13 7.70911e+07 -1165.57 3.72944e+13 3.95004e+07 14751.4 PRESSAVG: 93100 3.34269e+13 -2.73278e+08 2259.03 -4.69634e+13 7.70916e+07 -1539.21 3.72944e+13 3.94992e+07 14215.8 GPRESSAVG: 93100 3.34269e+13 -2.73278e+08 2251.51 -4.69634e+13 7.70916e+07 -1538.88 3.72944e+13 3.94992e+07 14212.3 ENERGY: 93100 7174.7125 12960.5014 5832.9975 102.0474 -31367.6990 99999999.9999 0.0000 0.0000 8332.1440 99999999.9999 297.4972 99999999.9999 99999999.9999 296.5452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93150 3.34269e+13 -2.73278e+08 1568.02 -4.69634e+13 7.7092e+07 -619.984 3.72944e+13 3.94988e+07 13501.4 GPRESSURE: 93150 3.34269e+13 -2.73278e+08 1625.78 -4.69634e+13 7.7092e+07 -676.466 3.72944e+13 3.94989e+07 13516.7 PRESSAVG: 93150 3.34269e+13 -2.73278e+08 1972.14 -4.69634e+13 7.70914e+07 -1023.24 3.72944e+13 3.9499e+07 14092.7 GPRESSAVG: 93150 3.34269e+13 -2.73278e+08 1976.69 -4.69634e+13 7.70914e+07 -1026.94 3.72944e+13 3.9499e+07 14090.2 ENERGY: 93150 7206.0971 13089.2486 5814.3240 95.2306 -31380.2954 99999999.9999 0.0000 0.0000 8309.7604 99999999.9999 296.6980 99999999.9999 99999999.9999 296.4790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93200 3.34269e+13 -2.73279e+08 1407.07 -4.69634e+13 7.70925e+07 -2024.96 3.72944e+13 3.94997e+07 14628.5 GPRESSURE: 93200 3.34269e+13 -2.73279e+08 1415.31 -4.69634e+13 7.70924e+07 -1954.35 3.72944e+13 3.94998e+07 14661.4 PRESSAVG: 93200 3.34269e+13 -2.73279e+08 1737.81 -4.69634e+13 7.70914e+07 -1549.96 3.72944e+13 3.9499e+07 14487 GPRESSAVG: 93200 3.34269e+13 -2.73279e+08 1739.62 -4.69634e+13 7.70914e+07 -1547.68 3.72944e+13 3.9499e+07 14483 ENERGY: 93200 7197.7930 13020.3013 5830.5819 92.0416 -31339.6121 99999999.9999 0.0000 0.0000 8330.2492 99999999.9999 297.4296 99999999.9999 99999999.9999 298.0281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93250 3.34269e+13 -2.73279e+08 1972.71 -4.69634e+13 7.70911e+07 -1232.18 3.72944e+13 3.95008e+07 14729.7 GPRESSURE: 93250 3.34269e+13 -2.73279e+08 2015.81 -4.69634e+13 7.70911e+07 -1161.31 3.72944e+13 3.95008e+07 14754.1 PRESSAVG: 93250 3.34269e+13 -2.73279e+08 1880.41 -4.69634e+13 7.70917e+07 -1191.78 3.72944e+13 3.94992e+07 14346.9 GPRESSAVG: 93250 3.34269e+13 -2.73279e+08 1879.2 -4.69634e+13 7.70917e+07 -1188.61 3.72944e+13 3.94992e+07 14343.9 ENERGY: 93250 7185.4704 13058.5212 5822.9954 88.0947 -31379.3903 99999999.9999 0.0000 0.0000 8435.3399 99999999.9999 301.1818 99999999.9999 99999999.9999 298.7545 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93300 3.34269e+13 -2.73279e+08 1812.15 -4.69634e+13 7.70912e+07 -837.838 3.72944e+13 3.94989e+07 14395.4 GPRESSURE: 93300 3.34269e+13 -2.73279e+08 1826.26 -4.69634e+13 7.70913e+07 -892.73 3.72944e+13 3.94989e+07 14341.8 PRESSAVG: 93300 3.34269e+13 -2.73279e+08 1930.44 -4.69634e+13 7.70912e+07 -1356.59 3.72944e+13 3.9499e+07 14510.9 GPRESSAVG: 93300 3.34269e+13 -2.73279e+08 1928.58 -4.69634e+13 7.70912e+07 -1360.72 3.72944e+13 3.9499e+07 14506.8 ENERGY: 93300 7214.7515 13090.3957 5842.6813 98.0523 -31409.6077 99999999.9999 0.0000 0.0000 8366.2374 99999999.9999 298.7145 99999999.9999 99999999.9999 299.8681 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93350 3.34269e+13 -2.73279e+08 2183.31 -4.69634e+13 7.7091e+07 -956.884 3.72944e+13 3.94988e+07 14943.6 GPRESSURE: 93350 3.34269e+13 -2.73279e+08 2166.76 -4.69634e+13 7.7091e+07 -881.004 3.72944e+13 3.94989e+07 14923.1 PRESSAVG: 93350 3.34269e+13 -2.73279e+08 2026.67 -4.69634e+13 7.70915e+07 -1154.03 3.72944e+13 3.94994e+07 14261.8 GPRESSAVG: 93350 3.34269e+13 -2.73279e+08 2031.56 -4.69634e+13 7.70915e+07 -1148.61 3.72944e+13 3.94994e+07 14258.2 ENERGY: 93350 7174.9343 13046.2659 5846.3767 91.5097 -31372.5567 99999999.9999 0.0000 0.0000 8398.1957 99999999.9999 299.8556 99999999.9999 99999999.9999 299.7938 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93400 3.34269e+13 -2.73278e+08 2099.58 -4.69634e+13 7.70919e+07 -1486.95 3.72944e+13 3.94978e+07 13967.8 GPRESSURE: 93400 3.34269e+13 -2.73278e+08 2103.6 -4.69634e+13 7.70919e+07 -1413.92 3.72944e+13 3.94979e+07 14038.8 PRESSAVG: 93400 3.34269e+13 -2.73279e+08 1990.33 -4.69634e+13 7.70918e+07 -779.187 3.72944e+13 3.94993e+07 13957.2 GPRESSAVG: 93400 3.34269e+13 -2.73279e+08 1991.88 -4.69634e+13 7.70918e+07 -781.19 3.72944e+13 3.94993e+07 13954.1 ENERGY: 93400 7188.9706 13059.9022 5823.7760 98.8349 -31390.0005 99999999.9999 0.0000 0.0000 8492.1535 99999999.9999 303.2103 99999999.9999 99999999.9999 300.2185 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93450 3.34269e+13 -2.73279e+08 3180.28 -4.69634e+13 7.70914e+07 -991.696 3.72944e+13 3.94999e+07 14517.3 GPRESSURE: 93450 3.34269e+13 -2.73279e+08 3147.85 -4.69634e+13 7.70915e+07 -1026.08 3.72944e+13 3.94998e+07 14503.7 PRESSAVG: 93450 3.34269e+13 -2.73279e+08 1958.77 -4.69634e+13 7.70913e+07 -1326.27 3.72944e+13 3.94993e+07 14457.3 GPRESSAVG: 93450 3.34269e+13 -2.73279e+08 1955.33 -4.69634e+13 7.70913e+07 -1328.14 3.72944e+13 3.94993e+07 14453.2 ENERGY: 93450 7226.4298 13037.9037 5825.1355 90.3528 -31394.1614 99999999.9999 0.0000 0.0000 8498.1989 99999999.9999 303.4262 99999999.9999 99999999.9999 300.4298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93500 3.34269e+13 -2.73279e+08 2283.38 -4.69634e+13 7.70913e+07 -1750.14 3.72944e+13 3.94996e+07 14192.2 GPRESSURE: 93500 3.34269e+13 -2.73279e+08 2292.77 -4.69634e+13 7.70913e+07 -1714.95 3.72944e+13 3.94996e+07 14118 PRESSAVG: 93500 3.34269e+13 -2.73279e+08 2066.27 -4.69634e+13 7.70911e+07 -1381.91 3.72944e+13 3.94999e+07 14152.7 GPRESSAVG: 93500 3.34269e+13 -2.73279e+08 2070.92 -4.69634e+13 7.70911e+07 -1382.32 3.72944e+13 3.94999e+07 14149.2 TIMING: 93500 CPU: 3150.44, 0.0331483/step Wall: 3150.44, 0.0331483/step, 1.45024 hours remaining, 71421 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93500 7215.4654 13126.7096 5798.8599 95.8817 -31397.4931 99999999.9999 0.0000 0.0000 8416.4371 99999999.9999 300.5069 99999999.9999 99999999.9999 300.9321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93550 3.34269e+13 -2.73279e+08 1982.7 -4.69634e+13 7.70922e+07 -607.339 3.72944e+13 3.94985e+07 13336 GPRESSURE: 93550 3.34269e+13 -2.73279e+08 2030.3 -4.69634e+13 7.70923e+07 -542.476 3.72944e+13 3.94985e+07 13383.6 PRESSAVG: 93550 3.34269e+13 -2.73279e+08 1472.5 -4.69634e+13 7.70918e+07 -1099.41 3.72944e+13 3.9499e+07 14328.1 GPRESSAVG: 93550 3.34269e+13 -2.73279e+08 1472.29 -4.69634e+13 7.70918e+07 -1093.81 3.72944e+13 3.9499e+07 14330 ENERGY: 93550 7236.5456 13089.3396 5852.1107 98.1838 -31379.3667 99999999.9999 0.0000 0.0000 8357.0471 99999999.9999 298.3864 99999999.9999 99999999.9999 301.0203 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93600 3.34269e+13 -2.73278e+08 2646.68 -4.69634e+13 7.70911e+07 -1929.35 3.72944e+13 3.95004e+07 13957.6 GPRESSURE: 93600 3.34269e+13 -2.73278e+08 2604.21 -4.69634e+13 7.70911e+07 -1942.47 3.72944e+13 3.95004e+07 13981.2 PRESSAVG: 93600 3.34269e+13 -2.73278e+08 2010.47 -4.69634e+13 7.70916e+07 -1429.56 3.72944e+13 3.94991e+07 14180.4 GPRESSAVG: 93600 3.34269e+13 -2.73278e+08 2007.3 -4.69634e+13 7.70916e+07 -1433.07 3.72944e+13 3.94991e+07 14171.8 ENERGY: 93600 7236.0042 13016.7778 5851.4342 92.2549 -31400.5109 99999999.9999 0.0000 0.0000 8522.8094 99999999.9999 304.3049 99999999.9999 99999999.9999 301.2850 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93650 3.34269e+13 -2.73278e+08 1601.4 -4.69634e+13 7.70915e+07 -693.998 3.72944e+13 3.94984e+07 14695.6 GPRESSURE: 93650 3.34269e+13 -2.73278e+08 1618.71 -4.69634e+13 7.70915e+07 -717.081 3.72944e+13 3.94984e+07 14658.9 PRESSAVG: 93650 3.34269e+13 -2.73278e+08 2050.87 -4.69634e+13 7.70915e+07 -1583.22 3.72944e+13 3.94991e+07 14614.5 GPRESSAVG: 93650 3.34269e+13 -2.73278e+08 2046.59 -4.69634e+13 7.70915e+07 -1583.24 3.72944e+13 3.94991e+07 14611.4 ENERGY: 93650 7192.6667 12978.0046 5818.1874 93.9396 -31374.5502 99999999.9999 0.0000 0.0000 8587.5312 99999999.9999 306.6157 99999999.9999 99999999.9999 301.4074 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93700 3.34269e+13 -2.73278e+08 1043.99 -4.69634e+13 7.70902e+07 -559.958 3.72944e+13 3.94983e+07 13299.1 GPRESSURE: 93700 3.34269e+13 -2.73278e+08 1009.85 -4.69634e+13 7.70902e+07 -570.48 3.72944e+13 3.94982e+07 13319.5 PRESSAVG: 93700 3.34269e+13 -2.73279e+08 1798.94 -4.69634e+13 7.70914e+07 -1156.21 3.72944e+13 3.94992e+07 14034.8 GPRESSAVG: 93700 3.34269e+13 -2.73279e+08 1803.42 -4.69634e+13 7.70914e+07 -1157.58 3.72944e+13 3.94992e+07 14035.2 ENERGY: 93700 7188.4789 13104.6883 5856.3864 94.7708 -31379.3346 99999999.9999 0.0000 0.0000 8462.8454 99999999.9999 302.1639 99999999.9999 99999999.9999 302.5738 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93750 3.34269e+13 -2.73278e+08 2138.08 -4.69634e+13 7.70907e+07 -2084.4 3.72944e+13 3.9499e+07 14505.4 GPRESSURE: 93750 3.34269e+13 -2.73278e+08 2153.88 -4.69634e+13 7.70907e+07 -2093.51 3.72944e+13 3.9499e+07 14523.1 PRESSAVG: 93750 3.34269e+13 -2.73279e+08 1830.56 -4.69634e+13 7.70914e+07 -1225.72 3.72944e+13 3.94991e+07 14386.7 GPRESSAVG: 93750 3.34269e+13 -2.73279e+08 1833.42 -4.69634e+13 7.70914e+07 -1220.63 3.72944e+13 3.94991e+07 14382 ENERGY: 93750 7226.0405 13167.0074 5861.2978 102.3765 -31412.0388 99999999.9999 0.0000 0.0000 8328.7349 99999999.9999 297.3755 99999999.9999 99999999.9999 301.1905 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93800 3.34269e+13 -2.73279e+08 1992.46 -4.69634e+13 7.70925e+07 -1610.57 3.72944e+13 3.95005e+07 13293.8 GPRESSURE: 93800 3.34269e+13 -2.73279e+08 2041.19 -4.69634e+13 7.70924e+07 -1602.16 3.72944e+13 3.95006e+07 13268.4 PRESSAVG: 93800 3.34269e+13 -2.73279e+08 1775.39 -4.69634e+13 7.70914e+07 -1198.22 3.72944e+13 3.94989e+07 14022.8 GPRESSAVG: 93800 3.34269e+13 -2.73279e+08 1770.69 -4.69634e+13 7.70914e+07 -1201.96 3.72944e+13 3.94989e+07 14018.6 ENERGY: 93800 7195.5967 13137.8838 5822.7722 87.7149 -31392.6542 99999999.9999 0.0000 0.0000 8406.3569 99999999.9999 300.1470 99999999.9999 99999999.9999 300.5107 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93850 3.34269e+13 -2.73279e+08 2078.8 -4.69634e+13 7.70926e+07 -1291.75 3.72944e+13 3.94993e+07 15275 GPRESSURE: 93850 3.34269e+13 -2.73279e+08 2239.51 -4.69634e+13 7.70926e+07 -1343.2 3.72944e+13 3.94993e+07 15340.7 PRESSAVG: 93850 3.34269e+13 -2.73278e+08 1980.7 -4.69634e+13 7.70917e+07 -1352.42 3.72944e+13 3.94996e+07 14479.5 GPRESSAVG: 93850 3.34269e+13 -2.73278e+08 1980.67 -4.69634e+13 7.70917e+07 -1347.91 3.72944e+13 3.94996e+07 14475.1 ENERGY: 93850 7205.5323 13061.7389 5829.5281 93.3702 -31371.6326 99999999.9999 0.0000 0.0000 8407.5966 99999999.9999 300.1912 99999999.9999 99999999.9999 299.8360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93900 3.34269e+13 -2.73278e+08 1170.36 -4.69634e+13 7.70921e+07 -1586.2 3.72944e+13 3.9499e+07 13347.3 GPRESSURE: 93900 3.34269e+13 -2.73278e+08 1185.6 -4.69634e+13 7.70921e+07 -1734.27 3.72944e+13 3.94991e+07 13320.2 PRESSAVG: 93900 3.34269e+13 -2.73278e+08 1932.49 -4.69634e+13 7.70915e+07 -1277.04 3.72944e+13 3.94993e+07 14346 GPRESSAVG: 93900 3.34269e+13 -2.73278e+08 1935.56 -4.69634e+13 7.70915e+07 -1280.27 3.72944e+13 3.94993e+07 14343 ENERGY: 93900 7184.4028 13035.2137 5807.2599 90.9582 -31355.5251 99999999.9999 0.0000 0.0000 8488.8997 99999999.9999 303.0941 99999999.9999 99999999.9999 300.9046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 93950 3.34269e+13 -2.73279e+08 1336.55 -4.69634e+13 7.70915e+07 -1271.76 3.72944e+13 3.94988e+07 14686.4 GPRESSURE: 93950 3.34269e+13 -2.73279e+08 1398.05 -4.69634e+13 7.70915e+07 -1308.35 3.72944e+13 3.94988e+07 14730.4 PRESSAVG: 93950 3.34269e+13 -2.73279e+08 1670.72 -4.69634e+13 7.70917e+07 -1340.95 3.72944e+13 3.94992e+07 13957.5 GPRESSAVG: 93950 3.34269e+13 -2.73279e+08 1665.15 -4.69634e+13 7.70917e+07 -1345.25 3.72944e+13 3.94992e+07 13956.7 ENERGY: 93950 7187.3719 13078.7050 5819.4463 92.7128 -31383.3685 99999999.9999 0.0000 0.0000 8468.7784 99999999.9999 302.3757 99999999.9999 99999999.9999 301.3469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94000 3.34269e+13 -2.73279e+08 2475.39 -4.69634e+13 7.70912e+07 -1310.54 3.72944e+13 3.94987e+07 14054.6 GPRESSURE: 94000 3.34269e+13 -2.73279e+08 2512.28 -4.69634e+13 7.70913e+07 -1282.77 3.72944e+13 3.94987e+07 14047.5 PRESSAVG: 94000 3.34269e+13 -2.73279e+08 1981.89 -4.69634e+13 7.70914e+07 -1251.49 3.72944e+13 3.94997e+07 14314.5 GPRESSAVG: 94000 3.34269e+13 -2.73279e+08 1984.11 -4.69634e+13 7.70914e+07 -1246.57 3.72944e+13 3.94997e+07 14309.4 TIMING: 94000 CPU: 3167.12, 0.0333497/step Wall: 3167.12, 0.0333497/step, 1.45442 hours remaining, 71602 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94000 7174.4906 12947.1278 5848.5028 108.0931 -31387.1628 99999999.9999 0.0000 0.0000 8493.7410 99999999.9999 303.2670 99999999.9999 99999999.9999 301.3819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94050 3.34269e+13 -2.73279e+08 1825.51 -4.69634e+13 7.70913e+07 -1387.54 3.72944e+13 3.94989e+07 14467 GPRESSURE: 94050 3.34269e+13 -2.73279e+08 1898.23 -4.69634e+13 7.70914e+07 -1417.51 3.72944e+13 3.94988e+07 14430.5 PRESSAVG: 94050 3.34269e+13 -2.73279e+08 1879.9 -4.69634e+13 7.70914e+07 -1181.32 3.72944e+13 3.94992e+07 14433.9 GPRESSAVG: 94050 3.34269e+13 -2.73279e+08 1879.4 -4.69634e+13 7.70914e+07 -1182.01 3.72944e+13 3.94991e+07 14430.2 ENERGY: 94050 7221.9273 13080.5083 5857.4134 80.0998 -31357.0561 99999999.9999 0.0000 0.0000 8396.3419 99999999.9999 299.7894 99999999.9999 99999999.9999 300.5056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94100 3.34269e+13 -2.73279e+08 2440.21 -4.69634e+13 7.7091e+07 -1143.44 3.72944e+13 3.9498e+07 15177.3 GPRESSURE: 94100 3.34269e+13 -2.73279e+08 2391.61 -4.69634e+13 7.70911e+07 -1129.32 3.72944e+13 3.9498e+07 15105.2 PRESSAVG: 94100 3.34269e+13 -2.73279e+08 1668.28 -4.69634e+13 7.70914e+07 -1368.03 3.72944e+13 3.94994e+07 14333.4 GPRESSAVG: 94100 3.34269e+13 -2.73279e+08 1662.37 -4.69634e+13 7.70914e+07 -1371.64 3.72944e+13 3.94994e+07 14328.8 ENERGY: 94100 7262.8248 13017.3620 5831.6302 98.6662 -31384.7569 99999999.9999 0.0000 0.0000 8342.1863 99999999.9999 297.8558 99999999.9999 99999999.9999 299.2901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94150 3.34269e+13 -2.73279e+08 2247.58 -4.69634e+13 7.70914e+07 -1942.64 3.72944e+13 3.94984e+07 14297 GPRESSURE: 94150 3.34269e+13 -2.73279e+08 2268.22 -4.69634e+13 7.70914e+07 -1853.86 3.72944e+13 3.94985e+07 14254.5 PRESSAVG: 94150 3.34269e+13 -2.73279e+08 1981.43 -4.69634e+13 7.70912e+07 -1466.66 3.72944e+13 3.94992e+07 13991.1 GPRESSAVG: 94150 3.34269e+13 -2.73279e+08 1983.63 -4.69634e+13 7.70912e+07 -1462.38 3.72944e+13 3.94992e+07 13987.2 ENERGY: 94150 7232.8607 13064.0941 5826.7812 79.9605 -31379.2194 99999999.9999 0.0000 0.0000 8312.1598 99999999.9999 296.7837 99999999.9999 99999999.9999 299.0733 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94200 3.34269e+13 -2.73279e+08 2276.62 -4.69634e+13 7.70911e+07 -1247.74 3.72944e+13 3.94994e+07 13820.3 GPRESSURE: 94200 3.34269e+13 -2.73279e+08 2247.6 -4.69634e+13 7.70911e+07 -1318.95 3.72944e+13 3.94995e+07 13803.6 PRESSAVG: 94200 3.34269e+13 -2.73278e+08 2021.5 -4.69634e+13 7.70917e+07 -1109.73 3.72944e+13 3.94995e+07 14352.5 GPRESSAVG: 94200 3.34269e+13 -2.73278e+08 2023.26 -4.69634e+13 7.70917e+07 -1109.14 3.72944e+13 3.94995e+07 14353.8 ENERGY: 94200 7220.0117 13000.5855 5843.2587 89.0467 -31405.0152 99999999.9999 0.0000 0.0000 8437.3720 99999999.9999 301.2543 99999999.9999 99999999.9999 300.0455 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94250 3.34269e+13 -2.73279e+08 1641.25 -4.69634e+13 7.70918e+07 -1497.23 3.72944e+13 3.94993e+07 15370.4 GPRESSURE: 94250 3.34269e+13 -2.73279e+08 1637.26 -4.69634e+13 7.70917e+07 -1535.64 3.72944e+13 3.94993e+07 15375.6 PRESSAVG: 94250 3.34269e+13 -2.73278e+08 1942.88 -4.69634e+13 7.70914e+07 -1288.77 3.72944e+13 3.94991e+07 14495.4 GPRESSAVG: 94250 3.34269e+13 -2.73278e+08 1943.64 -4.69634e+13 7.70914e+07 -1293.51 3.72944e+13 3.94991e+07 14490.2 ENERGY: 94250 7199.8417 12926.7623 5818.0947 86.9304 -31395.7374 99999999.9999 0.0000 0.0000 8415.9158 99999999.9999 300.4883 99999999.9999 99999999.9999 299.0949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94300 3.34269e+13 -2.73279e+08 2298.36 -4.69634e+13 7.70911e+07 -607.59 3.72944e+13 3.94987e+07 13552.3 GPRESSURE: 94300 3.34269e+13 -2.73279e+08 2231.97 -4.69634e+13 7.70911e+07 -623.338 3.72944e+13 3.94988e+07 13530.9 PRESSAVG: 94300 3.34269e+13 -2.73279e+08 2181.56 -4.69634e+13 7.70919e+07 -1349.75 3.72944e+13 3.94992e+07 14349.4 GPRESSAVG: 94300 3.34269e+13 -2.73279e+08 2180.45 -4.69634e+13 7.70919e+07 -1346.13 3.72944e+13 3.94992e+07 14344.8 ENERGY: 94300 7188.1780 13000.4737 5791.2563 89.9758 -31349.8865 99999999.9999 0.0000 0.0000 8340.3951 99999999.9999 297.7918 99999999.9999 99999999.9999 298.7931 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94350 3.34269e+13 -2.73278e+08 1699.79 -4.69634e+13 7.70907e+07 -768.929 3.72944e+13 3.94997e+07 16002.4 GPRESSURE: 94350 3.34269e+13 -2.73278e+08 1712.93 -4.69634e+13 7.70908e+07 -773.826 3.72944e+13 3.94997e+07 16025.7 PRESSAVG: 94350 3.34269e+13 -2.73279e+08 1798.87 -4.69634e+13 7.70915e+07 -991.96 3.72944e+13 3.94993e+07 14516.6 GPRESSAVG: 94350 3.34269e+13 -2.73279e+08 1796.24 -4.69634e+13 7.70915e+07 -993.556 3.72944e+13 3.94993e+07 14512.6 ENERGY: 94350 7221.4612 13016.3075 5838.6111 97.4159 -31388.8704 99999999.9999 0.0000 0.0000 8323.5783 99999999.9999 297.1914 99999999.9999 99999999.9999 298.4086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94400 3.34269e+13 -2.73279e+08 2232.28 -4.69634e+13 7.70911e+07 -715.692 3.72944e+13 3.94986e+07 13645.4 GPRESSURE: 94400 3.34269e+13 -2.73279e+08 2180.67 -4.69634e+13 7.7091e+07 -772.723 3.72944e+13 3.94985e+07 13670 PRESSAVG: 94400 3.34269e+13 -2.73278e+08 1913.07 -4.69634e+13 7.70914e+07 -1261.64 3.72944e+13 3.94993e+07 14162.3 GPRESSAVG: 94400 3.34269e+13 -2.73278e+08 1912.02 -4.69634e+13 7.70913e+07 -1261.24 3.72944e+13 3.94993e+07 14164.6 ENERGY: 94400 7236.1160 13077.4757 5851.1573 100.9159 -31379.5636 99999999.9999 0.0000 0.0000 8303.4797 99999999.9999 296.4738 99999999.9999 99999999.9999 299.4229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94450 3.34269e+13 -2.73279e+08 1875.25 -4.69634e+13 7.70915e+07 -1131.67 3.72944e+13 3.94995e+07 14231.8 GPRESSURE: 94450 3.34269e+13 -2.73279e+08 1902.45 -4.69634e+13 7.70915e+07 -1180.92 3.72944e+13 3.94996e+07 14212.9 PRESSAVG: 94450 3.34269e+13 -2.73279e+08 1896.6 -4.69634e+13 7.70911e+07 -1136.55 3.72944e+13 3.94993e+07 14331.3 GPRESSAVG: 94450 3.34269e+13 -2.73279e+08 1895.52 -4.69634e+13 7.70911e+07 -1138.14 3.72944e+13 3.94993e+07 14327 ENERGY: 94450 7198.8034 13027.4362 5829.2906 94.0694 -31398.9538 99999999.9999 0.0000 0.0000 8434.3887 99999999.9999 301.1478 99999999.9999 99999999.9999 300.7036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94500 3.34269e+13 -2.73279e+08 1972.07 -4.69634e+13 7.70916e+07 -993.789 3.72944e+13 3.94976e+07 15318 GPRESSURE: 94500 3.34269e+13 -2.73279e+08 2109.17 -4.69634e+13 7.70916e+07 -996.727 3.72944e+13 3.94977e+07 15286.3 PRESSAVG: 94500 3.34269e+13 -2.73279e+08 1941.37 -4.69634e+13 7.70915e+07 -1431.13 3.72944e+13 3.94988e+07 14108 GPRESSAVG: 94500 3.34269e+13 -2.73279e+08 1944.8 -4.69634e+13 7.70915e+07 -1429.74 3.72944e+13 3.94988e+07 14103 TIMING: 94500 CPU: 3183.88, 0.0335316/step Wall: 3183.88, 0.0335316/step, 1.45769 hours remaining, 71510 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94500 7180.6023 12990.9202 5807.1280 87.6075 -31374.0669 99999999.9999 0.0000 0.0000 8497.6809 99999999.9999 303.4077 99999999.9999 99999999.9999 300.1551 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94550 3.34269e+13 -2.73279e+08 1937.79 -4.69634e+13 7.70915e+07 -1473.44 3.72944e+13 3.94984e+07 14571.7 GPRESSURE: 94550 3.34269e+13 -2.73279e+08 1956.87 -4.69634e+13 7.70915e+07 -1614.54 3.72944e+13 3.94985e+07 14537.7 PRESSAVG: 94550 3.34269e+13 -2.73278e+08 1854.94 -4.69634e+13 7.70914e+07 -1408.12 3.72944e+13 3.94991e+07 14261.2 GPRESSAVG: 94550 3.34269e+13 -2.73278e+08 1855.95 -4.69634e+13 7.70914e+07 -1407.45 3.72944e+13 3.94991e+07 14256.6 ENERGY: 94550 7209.2745 13012.5617 5819.5807 90.3534 -31366.0516 99999999.9999 0.0000 0.0000 8432.2776 99999999.9999 301.0725 99999999.9999 99999999.9999 300.6002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94600 3.34269e+13 -2.73278e+08 1829.82 -4.69634e+13 7.70911e+07 -1095.35 3.72944e+13 3.95013e+07 14994.9 GPRESSURE: 94600 3.34269e+13 -2.73278e+08 1777.91 -4.69634e+13 7.70912e+07 -1119.34 3.72944e+13 3.95012e+07 14986.1 PRESSAVG: 94600 3.34269e+13 -2.73278e+08 1778.64 -4.69634e+13 7.70916e+07 -1346.84 3.72944e+13 3.94991e+07 14495.2 GPRESSAVG: 94600 3.34269e+13 -2.73278e+08 1774.62 -4.69634e+13 7.70916e+07 -1352.04 3.72944e+13 3.94991e+07 14493.3 ENERGY: 94600 7195.5297 13091.4099 5801.5382 90.3595 -31351.7299 99999999.9999 0.0000 0.0000 8369.7986 99999999.9999 298.8417 99999999.9999 99999999.9999 299.1179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94650 3.34269e+13 -2.73279e+08 1739.83 -4.69634e+13 7.70913e+07 -962.724 3.72944e+13 3.94986e+07 13576 GPRESSURE: 94650 3.34269e+13 -2.73279e+08 1831.05 -4.69634e+13 7.70913e+07 -898.412 3.72944e+13 3.94985e+07 13549.7 PRESSAVG: 94650 3.34269e+13 -2.73278e+08 2407.84 -4.69634e+13 7.70915e+07 -1260.28 3.72944e+13 3.94989e+07 14303 GPRESSAVG: 94650 3.34269e+13 -2.73278e+08 2409.95 -4.69634e+13 7.70915e+07 -1260.45 3.72944e+13 3.94989e+07 14295.1 ENERGY: 94650 7217.0626 13024.9233 5838.0808 88.5033 -31388.4132 99999999.9999 0.0000 0.0000 8344.1857 99999999.9999 297.9272 99999999.9999 99999999.9999 299.3210 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94700 3.34269e+13 -2.73279e+08 1877.42 -4.69634e+13 7.70919e+07 -1208.87 3.72944e+13 3.94996e+07 13942.8 GPRESSURE: 94700 3.34269e+13 -2.73279e+08 1837.61 -4.69634e+13 7.70918e+07 -1178.46 3.72944e+13 3.94995e+07 13976.9 PRESSAVG: 94700 3.34269e+13 -2.73279e+08 1931.14 -4.69634e+13 7.70919e+07 -1203.63 3.72944e+13 3.94996e+07 14328.9 GPRESSAVG: 94700 3.34269e+13 -2.73279e+08 1929.38 -4.69634e+13 7.70919e+07 -1203.3 3.72944e+13 3.94996e+07 14327.1 ENERGY: 94700 7248.9136 13088.9839 5799.5081 90.9383 -31386.0121 99999999.9999 0.0000 0.0000 8352.3399 99999999.9999 298.2183 99999999.9999 99999999.9999 299.5362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94750 3.34269e+13 -2.73278e+08 1965.23 -4.69634e+13 7.70914e+07 -1518.13 3.72944e+13 3.94997e+07 14046.3 GPRESSURE: 94750 3.34269e+13 -2.73278e+08 2012.19 -4.69634e+13 7.70914e+07 -1555.51 3.72944e+13 3.94997e+07 14020.7 PRESSAVG: 94750 3.34269e+13 -2.73279e+08 1857.99 -4.69634e+13 7.70918e+07 -1326.44 3.72944e+13 3.94995e+07 14362.4 GPRESSAVG: 94750 3.34269e+13 -2.73279e+08 1861.3 -4.69634e+13 7.70918e+07 -1326.97 3.72944e+13 3.94995e+07 14359.6 ENERGY: 94750 7204.6960 13050.9548 5793.8878 83.4570 -31370.9384 99999999.9999 0.0000 0.0000 8377.6721 99999999.9999 299.1228 99999999.9999 99999999.9999 300.1968 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94800 3.34269e+13 -2.7328e+08 2025.35 -4.69634e+13 7.70926e+07 -974.449 3.72944e+13 3.94993e+07 15461.4 GPRESSURE: 94800 3.34269e+13 -2.7328e+08 2058.35 -4.69634e+13 7.70926e+07 -957.845 3.72944e+13 3.94993e+07 15513.4 PRESSAVG: 94800 3.34269e+13 -2.73279e+08 1859.21 -4.69634e+13 7.70917e+07 -1065.16 3.72944e+13 3.94993e+07 14421.1 GPRESSAVG: 94800 3.34269e+13 -2.73279e+08 1858.18 -4.69634e+13 7.70916e+07 -1064.74 3.72944e+13 3.94993e+07 14420.3 ENERGY: 94800 7190.1659 13067.3498 5810.3331 97.6753 -31360.4893 99999999.9999 0.0000 0.0000 8506.7314 99999999.9999 303.7308 99999999.9999 99999999.9999 301.0341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94850 3.34269e+13 -2.73279e+08 1872.12 -4.69634e+13 7.70905e+07 -1447.32 3.72944e+13 3.94989e+07 13727.3 GPRESSURE: 94850 3.34269e+13 -2.73279e+08 1911.02 -4.69634e+13 7.70905e+07 -1442.16 3.72944e+13 3.9499e+07 13631.1 PRESSAVG: 94850 3.34269e+13 -2.73279e+08 1710 -4.69634e+13 7.70913e+07 -1263.08 3.72944e+13 3.94994e+07 14266.3 GPRESSAVG: 94850 3.34269e+13 -2.73279e+08 1711.63 -4.69634e+13 7.70913e+07 -1261.24 3.72944e+13 3.94994e+07 14255.2 ENERGY: 94850 7181.6167 13059.5114 5857.2156 95.4527 -31376.9120 99999999.9999 0.0000 0.0000 8468.1678 99999999.9999 302.3539 99999999.9999 99999999.9999 300.4223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94900 3.34269e+13 -2.73279e+08 2265.91 -4.69634e+13 7.70916e+07 -1565.99 3.72944e+13 3.95e+07 15988.4 GPRESSURE: 94900 3.34269e+13 -2.73279e+08 2234.51 -4.69634e+13 7.70916e+07 -1607.31 3.72944e+13 3.94999e+07 15999.7 PRESSAVG: 94900 3.34269e+13 -2.73279e+08 1882.64 -4.69634e+13 7.70914e+07 -1495.2 3.72944e+13 3.94994e+07 13907.6 GPRESSAVG: 94900 3.34269e+13 -2.73279e+08 1884.02 -4.69634e+13 7.70914e+07 -1498.63 3.72944e+13 3.94994e+07 13906.2 ENERGY: 94900 7125.6629 13043.7061 5867.3301 93.0496 -31378.7142 99999999.9999 0.0000 0.0000 8542.7388 99999999.9999 305.0164 99999999.9999 99999999.9999 301.3030 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 94950 3.34269e+13 -2.73278e+08 2458.04 -4.69634e+13 7.7091e+07 -583.105 3.72944e+13 3.94999e+07 13461.7 GPRESSURE: 94950 3.34269e+13 -2.73278e+08 2463.78 -4.69634e+13 7.7091e+07 -604.751 3.72944e+13 3.94999e+07 13405.6 PRESSAVG: 94950 3.34269e+13 -2.73279e+08 2015.43 -4.69634e+13 7.70914e+07 -1504.36 3.72944e+13 3.94995e+07 14585.8 GPRESSAVG: 94950 3.34269e+13 -2.73279e+08 2014.08 -4.69634e+13 7.70914e+07 -1501.89 3.72944e+13 3.94995e+07 14582.3 ENERGY: 94950 7192.5488 13082.6634 5873.4829 101.0683 -31356.1763 99999999.9999 0.0000 0.0000 8323.9300 99999999.9999 297.2039 99999999.9999 99999999.9999 301.7773 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 3.34269e+13 -2.73278e+08 1914.18 -4.69634e+13 7.70912e+07 -749.424 3.72944e+13 3.94993e+07 15187.6 GPRESSURE: 95000 3.34269e+13 -2.73278e+08 1898.39 -4.69634e+13 7.70912e+07 -762.847 3.72944e+13 3.94993e+07 15246.2 PRESSAVG: 95000 3.34269e+13 -2.73279e+08 2093.87 -4.69634e+13 7.70914e+07 -1039.63 3.72944e+13 3.94988e+07 14233.8 GPRESSAVG: 95000 3.34269e+13 -2.73279e+08 2094.66 -4.69634e+13 7.70914e+07 -1037.91 3.72944e+13 3.94988e+07 14232.2 TIMING: 95000 CPU: 3200.58, 0.0333895/step Wall: 3200.58, 0.0333895/step, 1.44688 hours remaining, 71659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 7220.8857 12992.7066 5860.5751 87.5774 -31369.5914 99999999.9999 0.0000 0.0000 8449.4799 99999999.9999 301.6867 99999999.9999 99999999.9999 299.2894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 95050 3.34269e+13 -2.73279e+08 1791.08 -4.69634e+13 7.70917e+07 -1380.59 3.72944e+13 3.9499e+07 13843.2 GPRESSURE: 95050 3.34269e+13 -2.73279e+08 1807.29 -4.69634e+13 7.70917e+07 -1390.59 3.72944e+13 3.94991e+07 13825.4 PRESSAVG: 95050 3.34269e+13 -2.73278e+08 1906.91 -4.69634e+13 7.70914e+07 -1069.76 3.72944e+13 3.94994e+07 14481.1 GPRESSAVG: 95050 3.34269e+13 -2.73278e+08 1905.68 -4.69634e+13 7.70914e+07 -1070.04 3.72944e+13 3.94993e+07 14477.4 ENERGY: 95050 7202.3347 12925.6359 5853.8933 97.3225 -31371.6167 99999999.9999 0.0000 0.0000 8443.3999 99999999.9999 301.4696 99999999.9999 99999999.9999 300.1453 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95100 3.34269e+13 -2.73278e+08 1467.66 -4.69634e+13 7.70916e+07 -991.661 3.72944e+13 3.94987e+07 14347.1 GPRESSURE: 95100 3.34269e+13 -2.73278e+08 1463.79 -4.69634e+13 7.70916e+07 -923.728 3.72944e+13 3.94987e+07 14290.3 PRESSAVG: 95100 3.34269e+13 -2.73278e+08 1682.27 -4.69634e+13 7.70915e+07 -1550.54 3.72944e+13 3.94996e+07 14247 GPRESSAVG: 95100 3.34269e+13 -2.73278e+08 1685.81 -4.69634e+13 7.70915e+07 -1550.41 3.72944e+13 3.94996e+07 14242.3 ENERGY: 95100 7198.1774 13062.9560 5881.3215 93.4415 -31386.9763 99999999.9999 0.0000 0.0000 8443.0331 99999999.9999 301.4565 99999999.9999 99999999.9999 302.0727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95150 3.34269e+13 -2.73278e+08 1939.62 -4.69634e+13 7.70923e+07 -1538.91 3.72944e+13 3.95002e+07 15811.8 GPRESSURE: 95150 3.34269e+13 -2.73278e+08 1959.53 -4.69634e+13 7.70923e+07 -1488.73 3.72944e+13 3.95001e+07 15882.7 PRESSAVG: 95150 3.34269e+13 -2.73279e+08 1997.84 -4.69634e+13 7.70911e+07 -1320.12 3.72944e+13 3.94994e+07 14032.4 GPRESSAVG: 95150 3.34269e+13 -2.73279e+08 1993.18 -4.69634e+13 7.70911e+07 -1313.57 3.72944e+13 3.94994e+07 14030 ENERGY: 95150 7200.8212 13140.8560 5898.4027 96.1419 -31418.8737 99999999.9999 0.0000 0.0000 8433.5125 99999999.9999 301.1165 99999999.9999 99999999.9999 302.3062 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95200 3.34269e+13 -2.73278e+08 2483.94 -4.69634e+13 7.70916e+07 -1041.95 3.72944e+13 3.9499e+07 14074.7 GPRESSURE: 95200 3.34269e+13 -2.73278e+08 2527.84 -4.69634e+13 7.70916e+07 -1123.08 3.72944e+13 3.9499e+07 14023.5 PRESSAVG: 95200 3.34269e+13 -2.73279e+08 2106.79 -4.69634e+13 7.70914e+07 -993.406 3.72944e+13 3.94991e+07 14204.5 GPRESSAVG: 95200 3.34269e+13 -2.73279e+08 2110.98 -4.69634e+13 7.70914e+07 -996.11 3.72944e+13 3.94991e+07 14201.3 ENERGY: 95200 7154.4077 13088.9760 5834.7947 87.1427 -31390.6667 99999999.9999 0.0000 0.0000 8455.5719 99999999.9999 301.9042 99999999.9999 99999999.9999 302.8506 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95250 3.34269e+13 -2.73278e+08 2047.44 -4.69634e+13 7.70921e+07 -1062.67 3.72944e+13 3.9499e+07 14722.5 GPRESSURE: 95250 3.34269e+13 -2.73278e+08 1991.18 -4.69634e+13 7.70921e+07 -987.64 3.72944e+13 3.9499e+07 14757.1 PRESSAVG: 95250 3.34269e+13 -2.73278e+08 1943.57 -4.69634e+13 7.70915e+07 -1206.74 3.72944e+13 3.94993e+07 14424.8 GPRESSAVG: 95250 3.34269e+13 -2.73278e+08 1943.22 -4.69634e+13 7.70915e+07 -1209.57 3.72944e+13 3.94993e+07 14418.4 ENERGY: 95250 7195.0930 13103.4739 5851.4247 91.1224 -31392.4724 99999999.9999 0.0000 0.0000 8433.5245 99999999.9999 301.1170 99999999.9999 99999999.9999 301.7238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95300 3.34269e+13 -2.73279e+08 1751.5 -4.69634e+13 7.70917e+07 -1383.01 3.72944e+13 3.95002e+07 15348.5 GPRESSURE: 95300 3.34269e+13 -2.73279e+08 1733 -4.69634e+13 7.70918e+07 -1336.97 3.72944e+13 3.95003e+07 15373.8 PRESSAVG: 95300 3.34269e+13 -2.73278e+08 1724.47 -4.69634e+13 7.70916e+07 -1111.77 3.72944e+13 3.94988e+07 14513.5 GPRESSAVG: 95300 3.34269e+13 -2.73278e+08 1724.43 -4.69634e+13 7.70916e+07 -1111.22 3.72944e+13 3.94988e+07 14511 ENERGY: 95300 7236.6164 13096.2914 5853.0637 82.6722 -31417.9509 99999999.9999 0.0000 0.0000 8383.6440 99999999.9999 299.3360 99999999.9999 99999999.9999 302.0664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95350 3.34269e+13 -2.73278e+08 1978.16 -4.69634e+13 7.70918e+07 -1004.92 3.72944e+13 3.94994e+07 14203.9 GPRESSURE: 95350 3.34269e+13 -2.73278e+08 1949.17 -4.69634e+13 7.70918e+07 -1038.74 3.72944e+13 3.94993e+07 14197.8 PRESSAVG: 95350 3.34269e+13 -2.73279e+08 1693.35 -4.69634e+13 7.70916e+07 -1311.36 3.72944e+13 3.94994e+07 14108.8 GPRESSAVG: 95350 3.34269e+13 -2.73279e+08 1695.64 -4.69634e+13 7.70916e+07 -1312.16 3.72944e+13 3.94994e+07 14105.5 ENERGY: 95350 7205.0392 13139.2431 5865.7888 91.1720 -31429.5306 99999999.9999 0.0000 0.0000 8349.7288 99999999.9999 298.1251 99999999.9999 99999999.9999 301.8679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95400 3.34269e+13 -2.73279e+08 2362.28 -4.69634e+13 7.70906e+07 -1225.89 3.72944e+13 3.94999e+07 14724.8 GPRESSURE: 95400 3.34269e+13 -2.73279e+08 2317.6 -4.69634e+13 7.70906e+07 -1281.6 3.72944e+13 3.94998e+07 14682.8 PRESSAVG: 95400 3.34269e+13 -2.73279e+08 2148.22 -4.69634e+13 7.70913e+07 -1240.35 3.72944e+13 3.94994e+07 14637.6 GPRESSAVG: 95400 3.34269e+13 -2.73279e+08 2147.25 -4.69634e+13 7.70913e+07 -1235.68 3.72944e+13 3.94994e+07 14633.8 ENERGY: 95400 7223.2907 13016.0676 5829.7273 90.1008 -31387.9713 99999999.9999 0.0000 0.0000 8400.1569 99999999.9999 299.9256 99999999.9999 99999999.9999 300.7603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95450 3.34269e+13 -2.73279e+08 1933.19 -4.69634e+13 7.70916e+07 -1382.16 3.72944e+13 3.9498e+07 14374.6 GPRESSURE: 95450 3.34269e+13 -2.73279e+08 1947.71 -4.69634e+13 7.70916e+07 -1432.03 3.72944e+13 3.9498e+07 14364.9 PRESSAVG: 95450 3.34269e+13 -2.73278e+08 1886.84 -4.69634e+13 7.70915e+07 -1226.06 3.72944e+13 3.94995e+07 14188 GPRESSAVG: 95450 3.34269e+13 -2.73278e+08 1887.89 -4.69634e+13 7.70915e+07 -1230.83 3.72944e+13 3.94995e+07 14185.1 ENERGY: 95450 7222.6794 13024.4807 5848.6922 99.0443 -31399.6588 99999999.9999 0.0000 0.0000 8470.8418 99999999.9999 302.4494 99999999.9999 99999999.9999 300.4021 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95500 3.34269e+13 -2.73278e+08 2167.62 -4.69634e+13 7.70909e+07 -609.816 3.72944e+13 3.94992e+07 14502.2 GPRESSURE: 95500 3.34269e+13 -2.73278e+08 2114.84 -4.69634e+13 7.70909e+07 -587.699 3.72944e+13 3.94992e+07 14505.8 PRESSAVG: 95500 3.34269e+13 -2.73279e+08 2027.18 -4.69634e+13 7.70914e+07 -1074.84 3.72944e+13 3.94995e+07 14080.3 GPRESSAVG: 95500 3.34269e+13 -2.73279e+08 2027.02 -4.69634e+13 7.70914e+07 -1074.87 3.72944e+13 3.94995e+07 14079.5 TIMING: 95500 CPU: 3217.22, 0.0332857/step Wall: 3217.22, 0.0332857/step, 1.43776 hours remaining, 71483 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95500 7214.0579 12988.3378 5825.0619 92.3187 -31409.3229 99999999.9999 0.0000 0.0000 8445.6574 99999999.9999 301.5502 99999999.9999 99999999.9999 300.4209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95550 3.34269e+13 -2.73279e+08 1962.07 -4.69634e+13 7.70911e+07 -961.557 3.72944e+13 3.94992e+07 14522 GPRESSURE: 95550 3.34269e+13 -2.73279e+08 2073.55 -4.69634e+13 7.70911e+07 -979.299 3.72944e+13 3.94992e+07 14522.8 PRESSAVG: 95550 3.34269e+13 -2.73278e+08 1914.94 -4.69634e+13 7.70913e+07 -1279.28 3.72944e+13 3.94994e+07 14143.3 GPRESSAVG: 95550 3.34269e+13 -2.73278e+08 1915.86 -4.69634e+13 7.70913e+07 -1279.17 3.72944e+13 3.94994e+07 14141.3 ENERGY: 95550 7216.0574 13057.8189 5868.4852 93.3145 -31419.3014 99999999.9999 0.0000 0.0000 8352.0475 99999999.9999 298.2079 99999999.9999 99999999.9999 298.4827 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95600 3.34269e+13 -2.73278e+08 1382.98 -4.69634e+13 7.70911e+07 -1874.53 3.72944e+13 3.95e+07 15030 GPRESSURE: 95600 3.34269e+13 -2.73278e+08 1388.2 -4.69634e+13 7.70911e+07 -1911.43 3.72944e+13 3.95e+07 15014.5 PRESSAVG: 95600 3.34269e+13 -2.73279e+08 1936.2 -4.69634e+13 7.70913e+07 -1401.76 3.72944e+13 3.94995e+07 14452.8 GPRESSAVG: 95600 3.34269e+13 -2.73279e+08 1932.85 -4.69634e+13 7.70913e+07 -1397.61 3.72944e+13 3.94995e+07 14444.9 ENERGY: 95600 7203.1680 12994.2312 5859.9956 106.8193 -31333.8649 99999999.9999 0.0000 0.0000 8356.7964 99999999.9999 298.3774 99999999.9999 99999999.9999 299.1775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95650 3.34269e+13 -2.73278e+08 2145.33 -4.69634e+13 7.7091e+07 -1304.36 3.72944e+13 3.95001e+07 15211.2 GPRESSURE: 95650 3.34269e+13 -2.73278e+08 2132.37 -4.69634e+13 7.7091e+07 -1297.98 3.72944e+13 3.95001e+07 15204.5 PRESSAVG: 95650 3.34269e+13 -2.73279e+08 1979.23 -4.69634e+13 7.70916e+07 -1475.66 3.72944e+13 3.94993e+07 14346.6 GPRESSAVG: 95650 3.34269e+13 -2.73279e+08 1979.96 -4.69634e+13 7.70916e+07 -1475.74 3.72944e+13 3.94993e+07 14342.7 ENERGY: 95650 7193.1246 12971.8735 5824.4696 96.5673 -31368.7951 99999999.9999 0.0000 0.0000 8475.3008 99999999.9999 302.6086 99999999.9999 99999999.9999 299.5509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95700 3.34269e+13 -2.73279e+08 1398.8 -4.69634e+13 7.70917e+07 -1407.04 3.72944e+13 3.94986e+07 12736.4 GPRESSURE: 95700 3.34269e+13 -2.73279e+08 1469.81 -4.69634e+13 7.70917e+07 -1450.86 3.72944e+13 3.94986e+07 12753.5 PRESSAVG: 95700 3.34269e+13 -2.73279e+08 1824.05 -4.69634e+13 7.70914e+07 -1439.76 3.72944e+13 3.94989e+07 14229.5 GPRESSAVG: 95700 3.34269e+13 -2.73279e+08 1823.55 -4.69634e+13 7.70914e+07 -1441.91 3.72944e+13 3.94989e+07 14228 ENERGY: 95700 7178.2443 13033.1749 5839.2432 89.7817 -31387.0668 99999999.9999 0.0000 0.0000 8434.8946 99999999.9999 301.1659 99999999.9999 99999999.9999 299.5919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95750 3.34269e+13 -2.73279e+08 1459.25 -4.69634e+13 7.70915e+07 -1721.27 3.72944e+13 3.94995e+07 14096.8 GPRESSURE: 95750 3.34269e+13 -2.73279e+08 1438.22 -4.69634e+13 7.70916e+07 -1757.53 3.72944e+13 3.94995e+07 14064 PRESSAVG: 95750 3.34269e+13 -2.73279e+08 1826.95 -4.69634e+13 7.70917e+07 -1433.4 3.72944e+13 3.94992e+07 14096.5 GPRESSAVG: 95750 3.34269e+13 -2.73279e+08 1830.45 -4.69634e+13 7.70917e+07 -1430.05 3.72944e+13 3.94992e+07 14088.2 ENERGY: 95750 7185.2694 12999.9168 5885.6087 89.0808 -31405.4894 99999999.9999 0.0000 0.0000 8474.2990 99999999.9999 302.5728 99999999.9999 99999999.9999 300.1792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95800 3.34269e+13 -2.73278e+08 2620.65 -4.69634e+13 7.70915e+07 -1237.35 3.72944e+13 3.94986e+07 15582.8 GPRESSURE: 95800 3.34269e+13 -2.73278e+08 2680.07 -4.69634e+13 7.70915e+07 -1166.45 3.72944e+13 3.94986e+07 15620.5 PRESSAVG: 95800 3.34269e+13 -2.73279e+08 1831.04 -4.69634e+13 7.70913e+07 -990.354 3.72944e+13 3.94992e+07 14595 GPRESSAVG: 95800 3.34269e+13 -2.73279e+08 1830.23 -4.69634e+13 7.70913e+07 -995.258 3.72944e+13 3.94992e+07 14592.4 ENERGY: 95800 7257.4685 13027.0533 5798.0521 90.5160 -31381.6448 99999999.9999 0.0000 0.0000 8432.2888 99999999.9999 301.0728 99999999.9999 99999999.9999 300.3962 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95850 3.34269e+13 -2.73279e+08 2016.35 -4.69634e+13 7.70927e+07 -1010.1 3.72944e+13 3.94988e+07 12982.9 GPRESSURE: 95850 3.34269e+13 -2.73279e+08 1952.98 -4.69634e+13 7.70927e+07 -1025.7 3.72944e+13 3.94988e+07 13029.6 PRESSAVG: 95850 3.34269e+13 -2.73278e+08 2200.48 -4.69634e+13 7.70917e+07 -1227.82 3.72944e+13 3.94999e+07 13941.7 GPRESSAVG: 95850 3.34269e+13 -2.73278e+08 2200.01 -4.69634e+13 7.70917e+07 -1227.67 3.72944e+13 3.94999e+07 13942.5 ENERGY: 95850 7164.7837 12982.0183 5834.8440 100.1791 -31406.8095 99999999.9999 0.0000 0.0000 8389.1069 99999999.9999 299.5311 99999999.9999 99999999.9999 300.7789 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95900 3.34269e+13 -2.73279e+08 1318.96 -4.69634e+13 7.70914e+07 -1525.82 3.72944e+13 3.94977e+07 14717.5 GPRESSURE: 95900 3.34269e+13 -2.73279e+08 1331.83 -4.69634e+13 7.70914e+07 -1484.07 3.72944e+13 3.94977e+07 14678.6 PRESSAVG: 95900 3.34269e+13 -2.73279e+08 2108.98 -4.69634e+13 7.70913e+07 -1095.55 3.72944e+13 3.94993e+07 14384.2 GPRESSAVG: 95900 3.34269e+13 -2.73279e+08 2104.28 -4.69634e+13 7.70913e+07 -1096.55 3.72944e+13 3.94993e+07 14376.9 ENERGY: 95900 7191.8814 12995.5564 5871.0507 90.7714 -31371.8971 99999999.9999 0.0000 0.0000 8417.9582 99999999.9999 300.5612 99999999.9999 99999999.9999 298.4422 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 95950 3.34269e+13 -2.73279e+08 2305.12 -4.69634e+13 7.70908e+07 -837.389 3.72944e+13 3.94989e+07 13672 GPRESSURE: 95950 3.34269e+13 -2.73279e+08 2424.86 -4.69634e+13 7.70909e+07 -924.005 3.72944e+13 3.94989e+07 13642.4 PRESSAVG: 95950 3.34269e+13 -2.73279e+08 1648.48 -4.69634e+13 7.70915e+07 -1417.03 3.72944e+13 3.94995e+07 14232.3 GPRESSAVG: 95950 3.34269e+13 -2.73279e+08 1653.4 -4.69634e+13 7.70915e+07 -1414.62 3.72944e+13 3.94995e+07 14227.2 ENERGY: 95950 7176.9174 13190.4830 5884.6036 88.2782 -31391.8493 99999999.9999 0.0000 0.0000 8307.3959 99999999.9999 296.6136 99999999.9999 99999999.9999 299.4309 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96000 3.34269e+13 -2.73279e+08 2439.68 -4.69634e+13 7.70912e+07 -1879.73 3.72944e+13 3.95009e+07 13706.1 GPRESSURE: 96000 3.34269e+13 -2.73279e+08 2428.36 -4.69634e+13 7.70911e+07 -1945.59 3.72944e+13 3.95011e+07 13752.9 PRESSAVG: 96000 3.34269e+13 -2.73279e+08 1789.62 -4.69634e+13 7.70909e+07 -1322.07 3.72944e+13 3.9499e+07 14302.6 GPRESSAVG: 96000 3.34269e+13 -2.73279e+08 1786.16 -4.69634e+13 7.70909e+07 -1330.63 3.72944e+13 3.9499e+07 14297.4 TIMING: 96000 CPU: 3233.88, 0.0333141/step Wall: 3233.88, 0.0333141/step, 1.43436 hours remaining, 71593 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 7197.7949 13055.2867 5856.3014 72.7740 -31380.4462 99999999.9999 0.0000 0.0000 8387.0301 99999999.9999 299.4569 99999999.9999 99999999.9999 299.8514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96050 3.34269e+13 -2.73279e+08 2264.22 -4.69634e+13 7.70928e+07 -1447.91 3.72944e+13 3.95002e+07 14009.1 GPRESSURE: 96050 3.34269e+13 -2.73279e+08 2235.69 -4.69634e+13 7.70928e+07 -1416.45 3.72944e+13 3.95002e+07 14006 PRESSAVG: 96050 3.34269e+13 -2.73278e+08 1838.43 -4.69634e+13 7.70915e+07 -1227.52 3.72944e+13 3.94995e+07 14419.2 GPRESSAVG: 96050 3.34269e+13 -2.73278e+08 1840.12 -4.69634e+13 7.70915e+07 -1219.2 3.72944e+13 3.94995e+07 14417 ENERGY: 96050 7184.7310 13094.6918 5853.7536 89.0747 -31354.0054 99999999.9999 0.0000 0.0000 8428.5556 99999999.9999 300.9396 99999999.9999 99999999.9999 299.2777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96100 3.34269e+13 -2.73279e+08 1941.48 -4.69634e+13 7.7092e+07 -1610.95 3.72944e+13 3.94991e+07 15125 GPRESSURE: 96100 3.34269e+13 -2.73278e+08 1970.49 -4.69634e+13 7.70921e+07 -1624.95 3.72944e+13 3.94992e+07 15157.3 PRESSAVG: 96100 3.34269e+13 -2.73279e+08 1761.99 -4.69634e+13 7.70917e+07 -1216.86 3.72944e+13 3.94991e+07 14554.5 GPRESSAVG: 96100 3.34269e+13 -2.73279e+08 1759.91 -4.69634e+13 7.70917e+07 -1218.99 3.72944e+13 3.94991e+07 14553.8 ENERGY: 96100 7224.5270 12978.5037 5887.1654 88.1074 -31360.4566 99999999.9999 0.0000 0.0000 8373.7982 99999999.9999 298.9845 99999999.9999 99999999.9999 300.0619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96150 3.34269e+13 -2.73278e+08 2159.36 -4.69634e+13 7.70913e+07 -1161.69 3.72944e+13 3.94984e+07 13925.3 GPRESSURE: 96150 3.34269e+13 -2.73278e+08 2247.6 -4.69634e+13 7.70913e+07 -1193.53 3.72944e+13 3.94984e+07 13888.7 PRESSAVG: 96150 3.34269e+13 -2.73278e+08 1760.85 -4.69634e+13 7.70914e+07 -1249.54 3.72944e+13 3.94998e+07 14195.3 GPRESSAVG: 96150 3.34269e+13 -2.73278e+08 1762.03 -4.69634e+13 7.70914e+07 -1244.66 3.72944e+13 3.94998e+07 14189.3 ENERGY: 96150 7238.6403 12983.5928 5866.4426 106.1919 -31393.5401 99999999.9999 0.0000 0.0000 8394.4909 99999999.9999 299.7233 99999999.9999 99999999.9999 300.2420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96200 3.34269e+13 -2.73278e+08 1690.31 -4.69634e+13 7.70907e+07 -1490.92 3.72944e+13 3.94988e+07 14200.5 GPRESSURE: 96200 3.34269e+13 -2.73278e+08 1697.96 -4.69634e+13 7.70907e+07 -1500.91 3.72944e+13 3.9499e+07 14235.3 PRESSAVG: 96200 3.34269e+13 -2.73278e+08 2223.66 -4.69634e+13 7.70912e+07 -1254.1 3.72944e+13 3.94989e+07 13857.6 GPRESSAVG: 96200 3.34269e+13 -2.73278e+08 2222.51 -4.69634e+13 7.70912e+07 -1260.04 3.72944e+13 3.94989e+07 13857.6 ENERGY: 96200 7209.2412 13119.1574 5886.3750 93.2826 -31372.2190 99999999.9999 0.0000 0.0000 8321.0969 99999999.9999 297.1028 99999999.9999 99999999.9999 298.8976 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96250 3.34269e+13 -2.73279e+08 2199.81 -4.69634e+13 7.70914e+07 -807.289 3.72944e+13 3.94993e+07 14602.9 GPRESSURE: 96250 3.34269e+13 -2.73279e+08 2222.64 -4.69634e+13 7.70913e+07 -758.113 3.72944e+13 3.94994e+07 14640.7 PRESSAVG: 96250 3.34269e+13 -2.73279e+08 1688.42 -4.69634e+13 7.70914e+07 -1348.36 3.72944e+13 3.94993e+07 14556.5 GPRESSAVG: 96250 3.34269e+13 -2.73279e+08 1691.54 -4.69634e+13 7.70914e+07 -1341.79 3.72944e+13 3.94993e+07 14551 ENERGY: 96250 7175.8493 13006.8557 5842.1374 104.2544 -31352.9050 99999999.9999 0.0000 0.0000 8420.5109 99999999.9999 300.6523 99999999.9999 99999999.9999 299.7009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96300 3.34269e+13 -2.73278e+08 2028.14 -4.69634e+13 7.70905e+07 -1561.14 3.72944e+13 3.95006e+07 12745.8 GPRESSURE: 96300 3.34269e+13 -2.73278e+08 2088.29 -4.69634e+13 7.70904e+07 -1594.76 3.72944e+13 3.95006e+07 12745.6 PRESSAVG: 96300 3.34269e+13 -2.73278e+08 2248.26 -4.69634e+13 7.70917e+07 -1218.63 3.72944e+13 3.94992e+07 14463.1 GPRESSAVG: 96300 3.34269e+13 -2.73278e+08 2249.22 -4.69634e+13 7.70917e+07 -1218.86 3.72944e+13 3.94992e+07 14461 ENERGY: 96300 7192.2618 12956.7948 5814.6439 92.0836 -31378.3366 99999999.9999 0.0000 0.0000 8442.7486 99999999.9999 301.4463 99999999.9999 99999999.9999 300.3819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96350 3.34269e+13 -2.73278e+08 1942.39 -4.69634e+13 7.70915e+07 -1851.48 3.72944e+13 3.94985e+07 14906.5 GPRESSURE: 96350 3.34269e+13 -2.73278e+08 2021.01 -4.69634e+13 7.70914e+07 -1962.81 3.72944e+13 3.94986e+07 14893.8 PRESSAVG: 96350 3.34269e+13 -2.73278e+08 1696.57 -4.69634e+13 7.70913e+07 -1226.04 3.72944e+13 3.94999e+07 14010.7 GPRESSAVG: 96350 3.34269e+13 -2.73278e+08 1695.77 -4.69634e+13 7.70913e+07 -1235.19 3.72944e+13 3.94999e+07 14006.7 ENERGY: 96350 7209.6515 13069.5870 5866.9606 77.8003 -31404.8721 99999999.9999 0.0000 0.0000 8408.2358 99999999.9999 300.2140 99999999.9999 99999999.9999 300.0811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3273.24 LOAD: AVG 2.99798 MAX 3.24236 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.970435 LDB: TIME 3273.24 LOAD: AVG 2.99798 MAX 3.05783 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.970435 PRESSURE: 96400 3.34269e+13 -2.73279e+08 1950.83 -4.69634e+13 7.70926e+07 -1430.87 3.72944e+13 3.95011e+07 14481.3 GPRESSURE: 96400 3.34269e+13 -2.73279e+08 1889.95 -4.69634e+13 7.70926e+07 -1462.37 3.72944e+13 3.9501e+07 14470.4 PRESSAVG: 96400 3.34269e+13 -2.73279e+08 1916.17 -4.69634e+13 7.70914e+07 -1335.13 3.72944e+13 3.94996e+07 14547.6 GPRESSAVG: 96400 3.34269e+13 -2.73279e+08 1916.72 -4.69634e+13 7.70914e+07 -1327.14 3.72944e+13 3.94996e+07 14543.1 ENERGY: 96400 7244.5487 13057.8382 5862.7301 89.2343 -31359.5141 99999999.9999 0.0000 0.0000 8413.5659 99999999.9999 300.4044 99999999.9999 99999999.9999 301.0835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96450 3.34269e+13 -2.73279e+08 1635.03 -4.69634e+13 7.70929e+07 -603.007 3.72944e+13 3.94995e+07 14794.2 GPRESSURE: 96450 3.34269e+13 -2.73279e+08 1626.54 -4.69634e+13 7.70929e+07 -559.928 3.72944e+13 3.94994e+07 14787.2 PRESSAVG: 96450 3.34269e+13 -2.73279e+08 1947.86 -4.69634e+13 7.70918e+07 -1116.65 3.72944e+13 3.94994e+07 14299.5 GPRESSAVG: 96450 3.34269e+13 -2.73279e+08 1946.57 -4.69634e+13 7.70918e+07 -1117.57 3.72944e+13 3.94994e+07 14295 ENERGY: 96450 7195.2649 13014.5256 5873.0139 94.7094 -31370.3720 99999999.9999 0.0000 0.0000 8507.9323 99999999.9999 303.7737 99999999.9999 99999999.9999 302.9095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96500 3.34269e+13 -2.73279e+08 1257.46 -4.69634e+13 7.70915e+07 -1102.64 3.72944e+13 3.94992e+07 14246.3 GPRESSURE: 96500 3.34269e+13 -2.73279e+08 1339.09 -4.69634e+13 7.70915e+07 -1050.03 3.72944e+13 3.94991e+07 14282.3 PRESSAVG: 96500 3.34269e+13 -2.73279e+08 2124.84 -4.69634e+13 7.70915e+07 -1197.47 3.72944e+13 3.94993e+07 14155.9 GPRESSAVG: 96500 3.34269e+13 -2.73279e+08 2123.84 -4.69634e+13 7.70915e+07 -1199.03 3.72944e+13 3.94993e+07 14153.7 TIMING: 96500 CPU: 3250.58, 0.0333991/step Wall: 3250.58, 0.0333991/step, 1.43338 hours remaining, 71484 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96500 7179.0875 13028.8574 5875.1262 93.0758 -31366.9479 99999999.9999 0.0000 0.0000 8467.8178 99999999.9999 302.3414 99999999.9999 99999999.9999 301.3938 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96550 3.34269e+13 -2.73278e+08 2261.57 -4.69634e+13 7.70917e+07 -1323.12 3.72944e+13 3.94989e+07 15390 GPRESSURE: 96550 3.34269e+13 -2.73278e+08 2265.49 -4.69634e+13 7.70916e+07 -1280.97 3.72944e+13 3.94989e+07 15412 PRESSAVG: 96550 3.34269e+13 -2.73278e+08 1928.13 -4.69634e+13 7.70916e+07 -1201.43 3.72944e+13 3.94991e+07 14300.5 GPRESSAVG: 96550 3.34269e+13 -2.73278e+08 1934.14 -4.69634e+13 7.70916e+07 -1200.92 3.72944e+13 3.94991e+07 14301.1 ENERGY: 96550 7172.5823 13130.2149 5836.0816 90.3202 -31365.9308 99999999.9999 0.0000 0.0000 8388.9318 99999999.9999 299.5248 99999999.9999 99999999.9999 301.4378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96600 3.34269e+13 -2.73279e+08 1351.98 -4.69634e+13 7.70914e+07 -1099.05 3.72944e+13 3.94998e+07 13585.5 GPRESSURE: 96600 3.34269e+13 -2.73279e+08 1404.18 -4.69634e+13 7.70914e+07 -1059.31 3.72944e+13 3.94998e+07 13549.9 PRESSAVG: 96600 3.34269e+13 -2.73278e+08 1708.31 -4.69634e+13 7.70916e+07 -1297.42 3.72944e+13 3.94986e+07 14571.9 GPRESSAVG: 96600 3.34269e+13 -2.73278e+08 1705.74 -4.69634e+13 7.70916e+07 -1302.03 3.72944e+13 3.94986e+07 14565.6 ENERGY: 96600 7155.9932 13161.2155 5852.1049 85.3380 -31338.1298 99999999.9999 0.0000 0.0000 8287.2717 99999999.9999 295.8950 99999999.9999 99999999.9999 299.8475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96650 3.34269e+13 -2.73278e+08 1870.11 -4.69634e+13 7.70912e+07 -895.128 3.72944e+13 3.94995e+07 14071.2 GPRESSURE: 96650 3.34269e+13 -2.73278e+08 1886.41 -4.69634e+13 7.70912e+07 -823.868 3.72944e+13 3.94995e+07 14026.9 PRESSAVG: 96650 3.34269e+13 -2.73279e+08 1817.65 -4.69634e+13 7.70914e+07 -1213.99 3.72944e+13 3.94994e+07 14309.8 GPRESSAVG: 96650 3.34269e+13 -2.73279e+08 1816.98 -4.69634e+13 7.70914e+07 -1209.53 3.72944e+13 3.94994e+07 14307.5 ENERGY: 96650 7224.4844 12946.6876 5835.7837 90.8461 -31354.0901 99999999.9999 0.0000 0.0000 8479.3111 99999999.9999 302.7518 99999999.9999 99999999.9999 299.3145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96700 3.34269e+13 -2.73278e+08 1976.7 -4.69634e+13 7.70909e+07 -1000.24 3.72944e+13 3.94991e+07 13221.5 GPRESSURE: 96700 3.34269e+13 -2.73278e+08 2038.97 -4.69634e+13 7.70909e+07 -967.901 3.72944e+13 3.94991e+07 13163 PRESSAVG: 96700 3.34269e+13 -2.73279e+08 1814.22 -4.69634e+13 7.7091e+07 -1360.68 3.72944e+13 3.94992e+07 14245 GPRESSAVG: 96700 3.34269e+13 -2.73279e+08 1815.1 -4.69634e+13 7.7091e+07 -1361.93 3.72944e+13 3.94992e+07 14239.7 ENERGY: 96700 7203.5442 13017.1134 5865.9600 98.8915 -31367.5335 99999999.9999 0.0000 0.0000 8320.5833 99999999.9999 297.0844 99999999.9999 99999999.9999 298.2390 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96750 3.34269e+13 -2.73278e+08 1809.12 -4.69634e+13 7.70914e+07 -766.864 3.72944e+13 3.94997e+07 14866.9 GPRESSURE: 96750 3.34269e+13 -2.73278e+08 1812.04 -4.69634e+13 7.70914e+07 -716.013 3.72944e+13 3.94997e+07 14875.4 PRESSAVG: 96750 3.34269e+13 -2.73279e+08 2091.14 -4.69634e+13 7.70917e+07 -1213.76 3.72944e+13 3.94993e+07 14284.5 GPRESSAVG: 96750 3.34269e+13 -2.73279e+08 2089.75 -4.69634e+13 7.70916e+07 -1213.88 3.72944e+13 3.94993e+07 14281.4 ENERGY: 96750 7174.0499 13002.4972 5880.4104 92.2857 -31367.7446 99999999.9999 0.0000 0.0000 8364.1513 99999999.9999 298.6400 99999999.9999 99999999.9999 299.1147 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96800 3.34269e+13 -2.73278e+08 2067.64 -4.69634e+13 7.70917e+07 -1942.44 3.72944e+13 3.94986e+07 13961.6 GPRESSURE: 96800 3.34269e+13 -2.73278e+08 2021.3 -4.69634e+13 7.70917e+07 -1973.9 3.72944e+13 3.94986e+07 13955.1 PRESSAVG: 96800 3.34269e+13 -2.73279e+08 1917.4 -4.69634e+13 7.70918e+07 -1255.14 3.72944e+13 3.9499e+07 14341.8 GPRESSAVG: 96800 3.34269e+13 -2.73279e+08 1921.28 -4.69634e+13 7.70918e+07 -1258.88 3.72944e+13 3.9499e+07 14339.3 ENERGY: 96800 7185.5327 12981.9674 5858.7581 93.5752 -31364.9886 99999999.9999 0.0000 0.0000 8401.4498 99999999.9999 299.9718 99999999.9999 99999999.9999 299.8359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96850 3.34269e+13 -2.73279e+08 1880.52 -4.69634e+13 7.70916e+07 -1321.99 3.72944e+13 3.94992e+07 13914.2 GPRESSURE: 96850 3.34269e+13 -2.73279e+08 1862.5 -4.69634e+13 7.70915e+07 -1259.91 3.72944e+13 3.94991e+07 13909 PRESSAVG: 96850 3.34269e+13 -2.73278e+08 1694.15 -4.69634e+13 7.70918e+07 -1382.24 3.72944e+13 3.94994e+07 13950.9 GPRESSAVG: 96850 3.34269e+13 -2.73278e+08 1688.18 -4.69634e+13 7.70918e+07 -1378.84 3.72944e+13 3.94994e+07 13945.5 ENERGY: 96850 7169.0601 12975.8591 5842.6356 99.9316 -31363.4476 99999999.9999 0.0000 0.0000 8392.5622 99999999.9999 299.6544 99999999.9999 99999999.9999 299.1193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96900 3.34269e+13 -2.73278e+08 1979.44 -4.69634e+13 7.70914e+07 -1943 3.72944e+13 3.94984e+07 13315.7 GPRESSURE: 96900 3.34269e+13 -2.73278e+08 2014.22 -4.69634e+13 7.70914e+07 -1878.97 3.72944e+13 3.94984e+07 13352.9 PRESSAVG: 96900 3.34269e+13 -2.73279e+08 1976.69 -4.69634e+13 7.70912e+07 -1210.58 3.72944e+13 3.94987e+07 14030.2 GPRESSAVG: 96900 3.34269e+13 -2.73279e+08 1978.78 -4.69634e+13 7.70912e+07 -1211.6 3.72944e+13 3.94987e+07 14025.4 ENERGY: 96900 7202.8755 12940.8111 5839.0237 93.8120 -31380.7725 99999999.9999 0.0000 0.0000 8406.6855 99999999.9999 300.1587 99999999.9999 99999999.9999 299.7888 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 96950 3.34269e+13 -2.73278e+08 2072.21 -4.69634e+13 7.70921e+07 -1666.89 3.72944e+13 3.94992e+07 15471.3 GPRESSURE: 96950 3.34269e+13 -2.73278e+08 1974.18 -4.69634e+13 7.70922e+07 -1643.03 3.72944e+13 3.94993e+07 15501.5 PRESSAVG: 96950 3.34269e+13 -2.73278e+08 1958.77 -4.69634e+13 7.70915e+07 -1643.52 3.72944e+13 3.94992e+07 14333.7 GPRESSAVG: 96950 3.34269e+13 -2.73278e+08 1959.74 -4.69634e+13 7.70915e+07 -1642.25 3.72944e+13 3.94992e+07 14330.6 ENERGY: 96950 7177.5158 13106.5730 5847.3073 89.1710 -31362.5172 99999999.9999 0.0000 0.0000 8345.7726 99999999.9999 297.9838 99999999.9999 99999999.9999 298.2595 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97000 3.34269e+13 -2.73279e+08 1174.4 -4.69634e+13 7.70917e+07 -1489.61 3.72944e+13 3.94995e+07 14429.6 GPRESSURE: 97000 3.34269e+13 -2.73279e+08 1157.82 -4.69634e+13 7.70918e+07 -1453.99 3.72944e+13 3.94994e+07 14329.4 PRESSAVG: 97000 3.34269e+13 -2.73279e+08 1763.78 -4.69634e+13 7.70913e+07 -1271.77 3.72944e+13 3.94996e+07 14402.2 GPRESSAVG: 97000 3.34269e+13 -2.73279e+08 1762.21 -4.69634e+13 7.70913e+07 -1271.91 3.72944e+13 3.94996e+07 14393.9 TIMING: 97000 CPU: 3267.12, 0.0330749/step Wall: 3267.12, 0.0330749/step, 1.41487 hours remaining, 71572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97000 7178.9999 13018.8698 5895.8487 91.2049 -31381.9035 99999999.9999 0.0000 0.0000 8376.3326 99999999.9999 299.0749 99999999.9999 99999999.9999 299.8860 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97050 3.34269e+13 -2.73278e+08 1049.77 -4.69634e+13 7.70912e+07 -1255.07 3.72944e+13 3.94994e+07 14124 GPRESSURE: 97050 3.34269e+13 -2.73278e+08 1056.97 -4.69634e+13 7.70912e+07 -1194.06 3.72944e+13 3.94994e+07 14149.4 PRESSAVG: 97050 3.34269e+13 -2.73279e+08 1841.43 -4.69634e+13 7.70915e+07 -1211.5 3.72944e+13 3.94993e+07 14443.5 GPRESSAVG: 97050 3.34269e+13 -2.73279e+08 1842.12 -4.69634e+13 7.70915e+07 -1213.74 3.72944e+13 3.94993e+07 14439.6 ENERGY: 97050 7207.0602 13094.5491 5868.1614 100.1579 -31363.8290 99999999.9999 0.0000 0.0000 8407.5448 99999999.9999 300.1894 99999999.9999 99999999.9999 300.5623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97100 3.34269e+13 -2.73278e+08 3146.32 -4.69634e+13 7.7092e+07 -1976.31 3.72944e+13 3.94993e+07 14575.5 GPRESSURE: 97100 3.34269e+13 -2.73278e+08 3165.43 -4.69634e+13 7.7092e+07 -1950.15 3.72944e+13 3.94993e+07 14547.1 PRESSAVG: 97100 3.34269e+13 -2.73278e+08 1869.86 -4.69634e+13 7.70917e+07 -1258.29 3.72944e+13 3.94992e+07 14414.2 GPRESSAVG: 97100 3.34269e+13 -2.73278e+08 1871.57 -4.69634e+13 7.70917e+07 -1258.64 3.72944e+13 3.94993e+07 14412.3 ENERGY: 97100 7232.7258 13069.1744 5878.8565 89.2543 -31379.5969 99999999.9999 0.0000 0.0000 8437.0622 99999999.9999 301.2433 99999999.9999 99999999.9999 301.3698 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97150 3.34269e+13 -2.73279e+08 2058.01 -4.69634e+13 7.70912e+07 -1680.5 3.72944e+13 3.94995e+07 14567 GPRESSURE: 97150 3.34269e+13 -2.73279e+08 2019.08 -4.69634e+13 7.70913e+07 -1609.87 3.72944e+13 3.94995e+07 14482.4 PRESSAVG: 97150 3.34269e+13 -2.73279e+08 2024.08 -4.69634e+13 7.70916e+07 -1446.93 3.72944e+13 3.94995e+07 14278.7 GPRESSAVG: 97150 3.34269e+13 -2.73279e+08 2022.07 -4.69634e+13 7.70916e+07 -1449.47 3.72944e+13 3.94995e+07 14279.3 ENERGY: 97150 7213.0035 13081.8182 5849.1878 92.5599 -31403.9448 99999999.9999 0.0000 0.0000 8446.0832 99999999.9999 301.5654 99999999.9999 99999999.9999 302.0262 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97200 3.34269e+13 -2.73279e+08 1171.23 -4.69634e+13 7.70915e+07 -1265.44 3.72944e+13 3.94993e+07 13731.5 GPRESSURE: 97200 3.34269e+13 -2.73279e+08 1236.06 -4.69634e+13 7.70915e+07 -1249.79 3.72944e+13 3.94994e+07 13726.9 PRESSAVG: 97200 3.34269e+13 -2.73279e+08 1825.48 -4.69634e+13 7.70918e+07 -1261.75 3.72944e+13 3.94994e+07 14105.5 GPRESSAVG: 97200 3.34269e+13 -2.73279e+08 1828.38 -4.69634e+13 7.70918e+07 -1258.08 3.72944e+13 3.94994e+07 14094.8 ENERGY: 97200 7248.9960 12992.4843 5884.0163 95.6922 -31388.4103 99999999.9999 0.0000 0.0000 8458.3408 99999999.9999 302.0030 99999999.9999 99999999.9999 300.8254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97250 3.34269e+13 -2.73278e+08 1806.67 -4.69634e+13 7.70908e+07 -1615.7 3.72944e+13 3.9498e+07 14287.7 GPRESSURE: 97250 3.34269e+13 -2.73278e+08 1790.31 -4.69634e+13 7.70907e+07 -1596.16 3.72944e+13 3.9498e+07 14391.5 PRESSAVG: 97250 3.34269e+13 -2.73279e+08 1673 -4.69634e+13 7.70917e+07 -1410.25 3.72944e+13 3.94988e+07 14503.1 GPRESSAVG: 97250 3.34269e+13 -2.73279e+08 1674.77 -4.69634e+13 7.70917e+07 -1409.86 3.72944e+13 3.94988e+07 14497.8 ENERGY: 97250 7180.3442 13095.8834 5834.7527 93.8162 -31392.7188 99999999.9999 0.0000 0.0000 8440.5484 99999999.9999 301.3678 99999999.9999 99999999.9999 302.1854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97300 3.34269e+13 -2.73279e+08 2508.48 -4.69634e+13 7.70914e+07 -678.23 3.72944e+13 3.94995e+07 14453.1 GPRESSURE: 97300 3.34269e+13 -2.73279e+08 2558.69 -4.69634e+13 7.70915e+07 -694.404 3.72944e+13 3.94994e+07 14512.7 PRESSAVG: 97300 3.34269e+13 -2.73279e+08 2323.2 -4.69634e+13 7.70914e+07 -1125.77 3.72944e+13 3.94989e+07 13978.6 GPRESSAVG: 97300 3.34269e+13 -2.73279e+08 2318.79 -4.69634e+13 7.70914e+07 -1124.91 3.72944e+13 3.94988e+07 13978.9 ENERGY: 97300 7183.8005 13069.3899 5837.5532 92.8078 -31404.2449 99999999.9999 0.0000 0.0000 8532.6090 99999999.9999 304.6548 99999999.9999 99999999.9999 302.7771 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97350 3.34269e+13 -2.73279e+08 2185.29 -4.69634e+13 7.70918e+07 -1499.81 3.72944e+13 3.9499e+07 15328.3 GPRESSURE: 97350 3.34269e+13 -2.73279e+08 2104.33 -4.69634e+13 7.70918e+07 -1480.84 3.72944e+13 3.9499e+07 15321 PRESSAVG: 97350 3.34269e+13 -2.73279e+08 1747.58 -4.69634e+13 7.70916e+07 -1465.27 3.72944e+13 3.94995e+07 14528.1 GPRESSAVG: 97350 3.34269e+13 -2.73279e+08 1750.63 -4.69634e+13 7.70916e+07 -1468.17 3.72944e+13 3.94995e+07 14522.9 ENERGY: 97350 7207.4073 13101.5489 5824.3855 92.2957 -31392.4948 99999999.9999 0.0000 0.0000 8421.1603 99999999.9999 300.6755 99999999.9999 99999999.9999 301.2442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97400 3.34269e+13 -2.73279e+08 1955.87 -4.69634e+13 7.70903e+07 -677.185 3.72944e+13 3.9498e+07 14362.9 GPRESSURE: 97400 3.34269e+13 -2.73279e+08 1985.2 -4.69634e+13 7.70902e+07 -769.825 3.72944e+13 3.9498e+07 14389.9 PRESSAVG: 97400 3.34269e+13 -2.73279e+08 1851.07 -4.69634e+13 7.70913e+07 -1031.58 3.72944e+13 3.94986e+07 14264.4 GPRESSAVG: 97400 3.34269e+13 -2.73279e+08 1853.2 -4.69634e+13 7.70913e+07 -1030.01 3.72944e+13 3.94986e+07 14260.7 ENERGY: 97400 7204.9483 13114.3126 5860.1638 96.6194 -31398.5382 99999999.9999 0.0000 0.0000 8446.2499 99999999.9999 301.5713 99999999.9999 99999999.9999 301.7168 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97450 3.34269e+13 -2.73278e+08 1829.7 -4.69634e+13 7.70918e+07 -1413.61 3.72944e+13 3.94971e+07 13772.1 GPRESSURE: 97450 3.34269e+13 -2.73278e+08 1886.08 -4.69634e+13 7.70919e+07 -1373.34 3.72944e+13 3.9497e+07 13824.2 PRESSAVG: 97450 3.34269e+13 -2.73278e+08 2118.9 -4.69634e+13 7.70914e+07 -1566.19 3.72944e+13 3.94992e+07 14356 GPRESSAVG: 97450 3.34269e+13 -2.73278e+08 2113.89 -4.69634e+13 7.70914e+07 -1565.01 3.72944e+13 3.94992e+07 14355.4 ENERGY: 97450 7269.6541 13033.4760 5844.1906 94.9082 -31375.6003 99999999.9999 0.0000 0.0000 8442.2596 99999999.9999 301.4289 99999999.9999 99999999.9999 301.3955 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97500 3.34269e+13 -2.73279e+08 2056.54 -4.69634e+13 7.70917e+07 -629.618 3.72944e+13 3.94987e+07 13836 GPRESSURE: 97500 3.34269e+13 -2.73279e+08 2057.32 -4.69634e+13 7.70917e+07 -657.498 3.72944e+13 3.94987e+07 13817.4 PRESSAVG: 97500 3.34269e+13 -2.73279e+08 1928.15 -4.69634e+13 7.70917e+07 -1134.89 3.72944e+13 3.94993e+07 14288.6 GPRESSAVG: 97500 3.34269e+13 -2.73279e+08 1928.45 -4.69634e+13 7.70917e+07 -1134.23 3.72944e+13 3.94993e+07 14279.5 TIMING: 97500 CPU: 3283.67, 0.0331133/step Wall: 3283.67, 0.0331133/step, 1.41191 hours remaining, 71540 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97500 7188.3603 13100.8214 5829.4392 106.9245 -31404.0788 99999999.9999 0.0000 0.0000 8422.3033 99999999.9999 300.7163 99999999.9999 99999999.9999 300.5380 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97550 3.34269e+13 -2.73279e+08 1618.15 -4.69634e+13 7.70912e+07 -1266.89 3.72944e+13 3.94996e+07 14384.1 GPRESSURE: 97550 3.34269e+13 -2.73279e+08 1615.99 -4.69634e+13 7.70912e+07 -1282.01 3.72944e+13 3.94996e+07 14400.6 PRESSAVG: 97550 3.34269e+13 -2.73279e+08 1820.27 -4.69634e+13 7.70911e+07 -1390.4 3.72944e+13 3.94997e+07 14695.7 GPRESSAVG: 97550 3.34269e+13 -2.73279e+08 1820.91 -4.69634e+13 7.70911e+07 -1395.97 3.72944e+13 3.94997e+07 14693.6 ENERGY: 97550 7171.8386 13084.2888 5854.2973 97.9929 -31424.8570 99999999.9999 0.0000 0.0000 8445.9714 99999999.9999 301.5614 99999999.9999 99999999.9999 301.2134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97600 3.34269e+13 -2.73279e+08 2476.23 -4.69634e+13 7.70912e+07 -869.337 3.72944e+13 3.94987e+07 14131.4 GPRESSURE: 97600 3.34269e+13 -2.73279e+08 2453.77 -4.69634e+13 7.70911e+07 -834.062 3.72944e+13 3.94988e+07 14126 PRESSAVG: 97600 3.34269e+13 -2.73278e+08 1838.68 -4.69634e+13 7.70914e+07 -1266.12 3.72944e+13 3.94994e+07 13676.6 GPRESSAVG: 97600 3.34269e+13 -2.73278e+08 1837.24 -4.69634e+13 7.70914e+07 -1261.1 3.72944e+13 3.94994e+07 13678.3 ENERGY: 97600 7180.3638 13014.9699 5833.5907 92.0757 -31362.3551 99999999.9999 0.0000 0.0000 8444.0951 99999999.9999 301.4944 99999999.9999 99999999.9999 301.0197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97650 3.34269e+13 -2.73278e+08 2033.95 -4.69634e+13 7.70909e+07 -1803.51 3.72944e+13 3.94983e+07 14118.9 GPRESSURE: 97650 3.34269e+13 -2.73278e+08 2078.46 -4.69634e+13 7.70909e+07 -1778.57 3.72944e+13 3.94981e+07 14078.9 PRESSAVG: 97650 3.34269e+13 -2.73278e+08 2022.63 -4.69634e+13 7.70918e+07 -1357.61 3.72944e+13 3.94991e+07 14219.6 GPRESSAVG: 97650 3.34269e+13 -2.73278e+08 2021.63 -4.69634e+13 7.70918e+07 -1356.22 3.72944e+13 3.94991e+07 14213.3 ENERGY: 97650 7193.1899 13041.7100 5866.5532 95.0692 -31393.4237 99999999.9999 0.0000 0.0000 8410.7293 99999999.9999 300.3031 99999999.9999 99999999.9999 300.6691 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97700 3.34269e+13 -2.73279e+08 2325.66 -4.69634e+13 7.7091e+07 -1544.47 3.72944e+13 3.94996e+07 14988.7 GPRESSURE: 97700 3.34269e+13 -2.73279e+08 2318.09 -4.69634e+13 7.7091e+07 -1539.04 3.72944e+13 3.94995e+07 15000.1 PRESSAVG: 97700 3.34269e+13 -2.73278e+08 1971.63 -4.69634e+13 7.7091e+07 -1335.12 3.72944e+13 3.94988e+07 14516.9 GPRESSAVG: 97700 3.34269e+13 -2.73278e+08 1972.38 -4.69634e+13 7.7091e+07 -1334.78 3.72944e+13 3.94988e+07 14514.4 ENERGY: 97700 7197.9462 13048.5201 5850.5529 73.5793 -31394.0795 99999999.9999 0.0000 0.0000 8372.0659 99999999.9999 298.9226 99999999.9999 99999999.9999 299.2677 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97750 3.34269e+13 -2.73279e+08 1711.68 -4.69634e+13 7.70926e+07 -1047.77 3.72944e+13 3.94999e+07 14173.9 GPRESSURE: 97750 3.34269e+13 -2.73279e+08 1679.74 -4.69634e+13 7.70926e+07 -1056.75 3.72944e+13 3.94999e+07 14220.4 PRESSAVG: 97750 3.34269e+13 -2.73279e+08 1987.72 -4.69634e+13 7.70916e+07 -1177.45 3.72944e+13 3.94992e+07 14686.9 GPRESSAVG: 97750 3.34269e+13 -2.73279e+08 1986.22 -4.69634e+13 7.70916e+07 -1177.1 3.72944e+13 3.94992e+07 14683 ENERGY: 97750 7211.9132 12970.7412 5835.8168 82.1663 -31403.0545 99999999.9999 0.0000 0.0000 8329.5444 99999999.9999 297.4044 99999999.9999 99999999.9999 298.2961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97800 3.34269e+13 -2.73279e+08 1612.8 -4.69634e+13 7.70919e+07 -1147.39 3.72944e+13 3.94983e+07 14010.7 GPRESSURE: 97800 3.34269e+13 -2.73279e+08 1723.6 -4.69634e+13 7.70919e+07 -1185.43 3.72944e+13 3.94984e+07 13997.7 PRESSAVG: 97800 3.34269e+13 -2.73279e+08 1535.78 -4.69634e+13 7.70914e+07 -1051.97 3.72944e+13 3.94989e+07 14021.7 GPRESSAVG: 97800 3.34269e+13 -2.73279e+08 1538.69 -4.69634e+13 7.70914e+07 -1054.18 3.72944e+13 3.94989e+07 14017.6 ENERGY: 97800 7148.2201 12938.1654 5866.3870 87.5055 -31408.0370 99999999.9999 0.0000 0.0000 8302.5860 99999999.9999 296.4418 99999999.9999 99999999.9999 297.2826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97850 3.34269e+13 -2.73278e+08 1349.18 -4.69634e+13 7.70918e+07 -584.863 3.72944e+13 3.94993e+07 14254 GPRESSURE: 97850 3.34269e+13 -2.73278e+08 1294.92 -4.69634e+13 7.70917e+07 -595.33 3.72944e+13 3.94993e+07 14305.9 PRESSAVG: 97850 3.34269e+13 -2.73279e+08 1916.81 -4.69634e+13 7.70916e+07 -1349.5 3.72944e+13 3.94992e+07 13964.7 GPRESSAVG: 97850 3.34269e+13 -2.73279e+08 1912.27 -4.69634e+13 7.70915e+07 -1351.04 3.72944e+13 3.94992e+07 13959.2 ENERGY: 97850 7151.3273 12925.9962 5861.1918 92.4385 -31376.6014 99999999.9999 0.0000 0.0000 8383.9516 99999999.9999 299.3470 99999999.9999 99999999.9999 297.5285 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97900 3.34269e+13 -2.73279e+08 2248.26 -4.69634e+13 7.70903e+07 -1533.46 3.72944e+13 3.94998e+07 14853 GPRESSURE: 97900 3.34269e+13 -2.73279e+08 2204.72 -4.69634e+13 7.70904e+07 -1599.11 3.72944e+13 3.94998e+07 14801.1 PRESSAVG: 97900 3.34269e+13 -2.73278e+08 2143.66 -4.69634e+13 7.70911e+07 -1334.38 3.72944e+13 3.94994e+07 14435.7 GPRESSAVG: 97900 3.34269e+13 -2.73278e+08 2142.73 -4.69634e+13 7.70911e+07 -1335.93 3.72944e+13 3.94994e+07 14432.4 ENERGY: 97900 7218.1226 13115.6001 5816.2244 97.5177 -31388.1068 99999999.9999 0.0000 0.0000 8283.6854 99999999.9999 295.7670 99999999.9999 99999999.9999 297.5516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 97950 3.34269e+13 -2.73278e+08 2240.54 -4.69634e+13 7.70906e+07 -1570.81 3.72944e+13 3.94973e+07 13969.8 GPRESSURE: 97950 3.34269e+13 -2.73278e+08 2194.84 -4.69634e+13 7.70906e+07 -1581.85 3.72944e+13 3.94973e+07 14016.4 PRESSAVG: 97950 3.34269e+13 -2.73279e+08 2017.51 -4.69634e+13 7.70912e+07 -1213.94 3.72944e+13 3.94988e+07 14394.2 GPRESSAVG: 97950 3.34269e+13 -2.73279e+08 2021.29 -4.69634e+13 7.70912e+07 -1212.25 3.72944e+13 3.94988e+07 14393 ENERGY: 97950 7264.6171 12937.8039 5846.5423 99.8154 -31380.4216 99999999.9999 0.0000 0.0000 8318.5495 99999999.9999 297.0118 99999999.9999 99999999.9999 297.2123 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98000 3.34269e+13 -2.73279e+08 2691.94 -4.69634e+13 7.70912e+07 -605.564 3.72944e+13 3.94992e+07 15921.3 GPRESSURE: 98000 3.34269e+13 -2.73279e+08 2781.38 -4.69634e+13 7.70912e+07 -658.885 3.72944e+13 3.94991e+07 15889.7 PRESSAVG: 98000 3.34269e+13 -2.73279e+08 2076.59 -4.69634e+13 7.70913e+07 -918.603 3.72944e+13 3.94995e+07 14209.1 GPRESSAVG: 98000 3.34269e+13 -2.73279e+08 2073.55 -4.69634e+13 7.70913e+07 -916.888 3.72944e+13 3.94995e+07 14204.3 TIMING: 98000 CPU: 3300.26, 0.0331777/step Wall: 3300.26, 0.0331777/step, 1.41005 hours remaining, 71504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98000 7194.6957 13139.4753 5837.1927 92.6239 -31406.6157 99999999.9999 0.0000 0.0000 8225.9609 99999999.9999 293.7060 99999999.9999 99999999.9999 297.1202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98050 3.34269e+13 -2.7328e+08 1209.73 -4.69634e+13 7.70912e+07 -915.325 3.72944e+13 3.9499e+07 15950.9 GPRESSURE: 98050 3.34269e+13 -2.7328e+08 1210.25 -4.69634e+13 7.70912e+07 -878.294 3.72944e+13 3.9499e+07 16035.1 PRESSAVG: 98050 3.34269e+13 -2.73278e+08 1862.02 -4.69634e+13 7.70912e+07 -1064.14 3.72944e+13 3.94994e+07 14409 GPRESSAVG: 98050 3.34269e+13 -2.73278e+08 1858.97 -4.69634e+13 7.70911e+07 -1062.69 3.72944e+13 3.94994e+07 14409.3 ENERGY: 98050 7144.9985 13034.4037 5832.7828 93.6199 -31403.2920 99999999.9999 0.0000 0.0000 8310.3686 99999999.9999 296.7197 99999999.9999 99999999.9999 296.9281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98100 3.34269e+13 -2.73278e+08 2449.67 -4.69634e+13 7.70913e+07 -1322.4 3.72944e+13 3.94996e+07 14044.4 GPRESSURE: 98100 3.34269e+13 -2.73278e+08 2465.9 -4.69634e+13 7.70912e+07 -1375.76 3.72944e+13 3.94997e+07 13975.8 PRESSAVG: 98100 3.34269e+13 -2.73279e+08 1970.15 -4.69634e+13 7.70918e+07 -1497.18 3.72944e+13 3.94999e+07 14246.6 GPRESSAVG: 98100 3.34269e+13 -2.73279e+08 1969.5 -4.69634e+13 7.70918e+07 -1497.39 3.72944e+13 3.94999e+07 14241.6 ENERGY: 98100 7214.0900 12936.3134 5836.2545 90.9189 -31379.7322 99999999.9999 0.0000 0.0000 8295.4514 99999999.9999 296.1871 99999999.9999 99999999.9999 297.3692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98150 3.34269e+13 -2.73278e+08 1472.52 -4.69634e+13 7.7092e+07 -1058.76 3.72944e+13 3.95003e+07 13568.7 GPRESSURE: 98150 3.34269e+13 -2.73278e+08 1490.44 -4.69634e+13 7.7092e+07 -1041.7 3.72944e+13 3.95004e+07 13611.7 PRESSAVG: 98150 3.34269e+13 -2.73278e+08 1812.27 -4.69634e+13 7.70914e+07 -1235.51 3.72944e+13 3.94992e+07 14181.1 GPRESSAVG: 98150 3.34269e+13 -2.73278e+08 1812.58 -4.69634e+13 7.70914e+07 -1235.86 3.72944e+13 3.94992e+07 14175.1 ENERGY: 98150 7219.4008 12990.1323 5856.6396 94.8097 -31397.2887 99999999.9999 0.0000 0.0000 8359.4803 99999999.9999 298.4732 99999999.9999 99999999.9999 298.4727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98200 3.34269e+13 -2.73279e+08 2528.15 -4.69634e+13 7.70915e+07 -1741.57 3.72944e+13 3.95003e+07 14453 GPRESSURE: 98200 3.34269e+13 -2.73279e+08 2525.49 -4.69634e+13 7.70915e+07 -1706.95 3.72944e+13 3.95003e+07 14522.4 PRESSAVG: 98200 3.34269e+13 -2.73279e+08 2179.99 -4.69634e+13 7.70914e+07 -1237.39 3.72944e+13 3.94996e+07 14477.6 GPRESSAVG: 98200 3.34269e+13 -2.73279e+08 2181.85 -4.69634e+13 7.70914e+07 -1236.64 3.72944e+13 3.94996e+07 14477.3 ENERGY: 98200 7181.8571 13027.8428 5828.7162 91.6491 -31377.4520 99999999.9999 0.0000 0.0000 8352.9391 99999999.9999 298.2397 99999999.9999 99999999.9999 298.9320 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98250 3.34269e+13 -2.73278e+08 2033.25 -4.69634e+13 7.70922e+07 -1104.13 3.72944e+13 3.94977e+07 14849.8 GPRESSURE: 98250 3.34269e+13 -2.73278e+08 2013.77 -4.69634e+13 7.70922e+07 -1091.8 3.72944e+13 3.94977e+07 14846.8 PRESSAVG: 98250 3.34269e+13 -2.73278e+08 2055.08 -4.69634e+13 7.70912e+07 -1659.33 3.72944e+13 3.94987e+07 14175 GPRESSAVG: 98250 3.34269e+13 -2.73278e+08 2057.15 -4.69634e+13 7.70912e+07 -1657.66 3.72944e+13 3.94987e+07 14175.9 ENERGY: 98250 7171.2795 12956.8827 5870.9720 92.8984 -31401.5093 99999999.9999 0.0000 0.0000 8365.4618 99999999.9999 298.6868 99999999.9999 99999999.9999 297.9624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98300 3.34269e+13 -2.73279e+08 2409.29 -4.69634e+13 7.70916e+07 -1335 3.72944e+13 3.94985e+07 14222.7 GPRESSURE: 98300 3.34269e+13 -2.73279e+08 2439.19 -4.69634e+13 7.70916e+07 -1328.12 3.72944e+13 3.94985e+07 14165.5 PRESSAVG: 98300 3.34269e+13 -2.73279e+08 2096.79 -4.69634e+13 7.70916e+07 -1195.07 3.72944e+13 3.94989e+07 14307.9 GPRESSAVG: 98300 3.34269e+13 -2.73279e+08 2093.95 -4.69634e+13 7.70916e+07 -1193.42 3.72944e+13 3.94989e+07 14300.9 ENERGY: 98300 7182.0791 12974.1198 5883.5919 92.3567 -31391.8551 99999999.9999 0.0000 0.0000 8317.9071 99999999.9999 296.9889 99999999.9999 99999999.9999 298.1272 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98350 3.34269e+13 -2.73279e+08 2159.59 -4.69634e+13 7.70909e+07 -1271.73 3.72944e+13 3.94987e+07 14151.6 GPRESSURE: 98350 3.34269e+13 -2.73279e+08 2161.25 -4.69634e+13 7.70908e+07 -1225.88 3.72944e+13 3.94986e+07 14199.6 PRESSAVG: 98350 3.34269e+13 -2.73279e+08 1485.96 -4.69634e+13 7.70914e+07 -1289.15 3.72944e+13 3.94991e+07 14405.4 GPRESSAVG: 98350 3.34269e+13 -2.73279e+08 1489.99 -4.69634e+13 7.70914e+07 -1288.13 3.72944e+13 3.94991e+07 14404.1 ENERGY: 98350 7211.5255 13036.4478 5867.2141 98.9491 -31354.3419 99999999.9999 0.0000 0.0000 8376.8194 99999999.9999 299.0923 99999999.9999 99999999.9999 299.3977 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98400 3.34269e+13 -2.73279e+08 2590.88 -4.69634e+13 7.70905e+07 -1012.77 3.72944e+13 3.94986e+07 15644.4 GPRESSURE: 98400 3.34269e+13 -2.73278e+08 2533.8 -4.69634e+13 7.70904e+07 -1045.14 3.72944e+13 3.94986e+07 15662.1 PRESSAVG: 98400 3.34269e+13 -2.73278e+08 1846.13 -4.69634e+13 7.70914e+07 -1267.53 3.72944e+13 3.94995e+07 14442.3 GPRESSAVG: 98400 3.34269e+13 -2.73278e+08 1844.02 -4.69634e+13 7.70914e+07 -1270.84 3.72944e+13 3.94995e+07 14439.6 ENERGY: 98400 7240.6166 12998.8292 5833.4764 88.1896 -31406.0056 99999999.9999 0.0000 0.0000 8353.2132 99999999.9999 298.2495 99999999.9999 99999999.9999 298.7989 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98450 3.34269e+13 -2.73278e+08 2584.61 -4.69634e+13 7.70913e+07 -1015.43 3.72944e+13 3.94984e+07 14766.6 GPRESSURE: 98450 3.34269e+13 -2.73278e+08 2550.56 -4.69634e+13 7.70914e+07 -1013.65 3.72944e+13 3.94985e+07 14668.3 PRESSAVG: 98450 3.34269e+13 -2.73279e+08 1971.86 -4.69634e+13 7.70916e+07 -1180.94 3.72944e+13 3.94993e+07 14264.4 GPRESSAVG: 98450 3.34269e+13 -2.73279e+08 1970.97 -4.69634e+13 7.70916e+07 -1179.06 3.72944e+13 3.94993e+07 14260.5 ENERGY: 98450 7186.7846 12930.3445 5896.2103 89.2427 -31412.5088 99999999.9999 0.0000 0.0000 8364.4796 99999999.9999 298.6517 99999999.9999 99999999.9999 298.5339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98500 3.34269e+13 -2.73279e+08 1267.49 -4.69634e+13 7.70916e+07 -712.868 3.72944e+13 3.94986e+07 14511.8 GPRESSURE: 98500 3.34269e+13 -2.73279e+08 1200.67 -4.69634e+13 7.70915e+07 -733.602 3.72944e+13 3.94985e+07 14551.8 PRESSAVG: 98500 3.34269e+13 -2.73278e+08 1945.76 -4.69634e+13 7.70913e+07 -1331.3 3.72944e+13 3.94993e+07 14458.9 GPRESSAVG: 98500 3.34269e+13 -2.73278e+08 1943.57 -4.69634e+13 7.70913e+07 -1328.37 3.72944e+13 3.94993e+07 14455.1 TIMING: 98500 CPU: 3316.84, 0.0331491/step Wall: 3316.84, 0.0331491/step, 1.40423 hours remaining, 71451 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98500 7191.2629 13025.8907 5806.2373 106.0408 -31412.1934 99999999.9999 0.0000 0.0000 8409.8384 99999999.9999 300.2713 99999999.9999 99999999.9999 299.5543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98550 3.34269e+13 -2.73279e+08 1717.27 -4.69634e+13 7.70918e+07 -1192.41 3.72944e+13 3.95001e+07 14626.3 GPRESSURE: 98550 3.34269e+13 -2.73279e+08 1694.47 -4.69634e+13 7.70918e+07 -1191.42 3.72944e+13 3.95002e+07 14595.9 PRESSAVG: 98550 3.34269e+13 -2.73279e+08 1721.86 -4.69634e+13 7.70916e+07 -1112.19 3.72944e+13 3.9499e+07 13967.4 GPRESSAVG: 98550 3.34269e+13 -2.73279e+08 1725.84 -4.69634e+13 7.70916e+07 -1113.35 3.72944e+13 3.9499e+07 13962.5 ENERGY: 98550 7221.4547 12883.7273 5843.6194 91.1014 -31389.5922 99999999.9999 0.0000 0.0000 8465.1140 99999999.9999 302.2449 99999999.9999 99999999.9999 300.6591 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98600 3.34269e+13 -2.73279e+08 2358.08 -4.69634e+13 7.70915e+07 -1180.34 3.72944e+13 3.95008e+07 13843.5 GPRESSURE: 98600 3.34269e+13 -2.73279e+08 2336.39 -4.69634e+13 7.70915e+07 -1132.86 3.72944e+13 3.95007e+07 13847.1 PRESSAVG: 98600 3.34269e+13 -2.73279e+08 2047.52 -4.69634e+13 7.70916e+07 -1444 3.72944e+13 3.94994e+07 14208 GPRESSAVG: 98600 3.34269e+13 -2.73279e+08 2043.4 -4.69634e+13 7.70916e+07 -1445.13 3.72944e+13 3.94994e+07 14205.8 ENERGY: 98600 7163.3962 13000.4099 5859.6453 95.3410 -31382.6686 99999999.9999 0.0000 0.0000 8320.0063 99999999.9999 297.0638 99999999.9999 99999999.9999 299.2369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98650 3.34269e+13 -2.73279e+08 1613.47 -4.69634e+13 7.70928e+07 -1374.77 3.72944e+13 3.95004e+07 15198.6 GPRESSURE: 98650 3.34269e+13 -2.73279e+08 1637.08 -4.69634e+13 7.70927e+07 -1356.13 3.72944e+13 3.95005e+07 15258.3 PRESSAVG: 98650 3.34269e+13 -2.73278e+08 1786.69 -4.69634e+13 7.70916e+07 -1064.25 3.72944e+13 3.94997e+07 14477.4 GPRESSAVG: 98650 3.34269e+13 -2.73278e+08 1788.15 -4.69634e+13 7.70916e+07 -1059.01 3.72944e+13 3.94997e+07 14475.5 ENERGY: 98650 7110.6093 12979.5787 5873.1656 91.9773 -31390.1538 99999999.9999 0.0000 0.0000 8396.6806 99999999.9999 299.8015 99999999.9999 99999999.9999 299.3787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98700 3.34269e+13 -2.73278e+08 2139.3 -4.69634e+13 7.70915e+07 -1508.53 3.72944e+13 3.94991e+07 13698.1 GPRESSURE: 98700 3.34269e+13 -2.73279e+08 2035.97 -4.69634e+13 7.70915e+07 -1536.79 3.72944e+13 3.94992e+07 13685 PRESSAVG: 98700 3.34269e+13 -2.73279e+08 1857.7 -4.69634e+13 7.70916e+07 -1163.42 3.72944e+13 3.9499e+07 14279.3 GPRESSAVG: 98700 3.34269e+13 -2.73279e+08 1853.72 -4.69634e+13 7.70916e+07 -1167.03 3.72944e+13 3.9499e+07 14275.2 ENERGY: 98700 7181.9113 12952.9710 5857.3954 87.1687 -31385.8338 99999999.9999 0.0000 0.0000 8379.3574 99999999.9999 299.1829 99999999.9999 99999999.9999 298.5022 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98750 3.34269e+13 -2.73278e+08 2418.75 -4.69634e+13 7.70917e+07 -1126.12 3.72944e+13 3.94998e+07 14286.2 GPRESSURE: 98750 3.34269e+13 -2.73278e+08 2393.56 -4.69634e+13 7.70917e+07 -1106.55 3.72944e+13 3.94998e+07 14276.2 PRESSAVG: 98750 3.34269e+13 -2.73279e+08 2184.75 -4.69634e+13 7.70917e+07 -1217.21 3.72944e+13 3.94996e+07 14187.8 GPRESSAVG: 98750 3.34269e+13 -2.73279e+08 2186.64 -4.69634e+13 7.70917e+07 -1216.04 3.72944e+13 3.94996e+07 14185.6 ENERGY: 98750 7182.1611 12987.1748 5865.5058 91.1722 -31371.2199 99999999.9999 0.0000 0.0000 8447.7853 99999999.9999 301.6261 99999999.9999 99999999.9999 300.2697 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98800 3.34269e+13 -2.73279e+08 1445.06 -4.69634e+13 7.70914e+07 -1086.38 3.72944e+13 3.94994e+07 14355.6 GPRESSURE: 98800 3.34269e+13 -2.73279e+08 1493.22 -4.69634e+13 7.70914e+07 -984.193 3.72944e+13 3.94995e+07 14357.6 PRESSAVG: 98800 3.34269e+13 -2.73279e+08 1935.69 -4.69634e+13 7.70915e+07 -1426.23 3.72944e+13 3.94992e+07 14195 GPRESSAVG: 98800 3.34269e+13 -2.73279e+08 1938.33 -4.69634e+13 7.70915e+07 -1423.26 3.72944e+13 3.94992e+07 14193.2 ENERGY: 98800 7253.9024 12993.8402 5864.8842 91.0130 -31424.8784 99999999.9999 0.0000 0.0000 8419.6731 99999999.9999 300.6224 99999999.9999 99999999.9999 300.3863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98850 3.34269e+13 -2.73279e+08 1900.12 -4.69634e+13 7.70924e+07 -1110.85 3.72944e+13 3.95002e+07 14099.4 GPRESSURE: 98850 3.34269e+13 -2.73279e+08 1852.19 -4.69634e+13 7.70924e+07 -1118.44 3.72944e+13 3.95002e+07 14100.3 PRESSAVG: 98850 3.34269e+13 -2.73279e+08 2013.89 -4.69634e+13 7.70911e+07 -1509.19 3.72944e+13 3.94993e+07 14058.8 GPRESSAVG: 98850 3.34269e+13 -2.73279e+08 2009.25 -4.69634e+13 7.70911e+07 -1512.94 3.72944e+13 3.94993e+07 14055.6 ENERGY: 98850 7208.7142 12938.3155 5858.5109 92.0608 -31374.4939 99999999.9999 0.0000 0.0000 8480.9447 99999999.9999 302.8101 99999999.9999 99999999.9999 301.0561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98900 3.34269e+13 -2.73279e+08 1702.34 -4.69634e+13 7.70921e+07 -860.021 3.72944e+13 3.94985e+07 14605 GPRESSURE: 98900 3.34269e+13 -2.73279e+08 1804.59 -4.69634e+13 7.70921e+07 -841.717 3.72944e+13 3.94983e+07 14546.1 PRESSAVG: 98900 3.34269e+13 -2.73279e+08 1746.36 -4.69634e+13 7.70916e+07 -1003.75 3.72944e+13 3.94993e+07 14569.7 GPRESSAVG: 98900 3.34269e+13 -2.73279e+08 1753.69 -4.69634e+13 7.70916e+07 -1005.33 3.72944e+13 3.94993e+07 14564 ENERGY: 98900 7142.0157 12990.1346 5867.7303 98.7732 -31410.6095 99999999.9999 0.0000 0.0000 8371.9150 99999999.9999 298.9172 99999999.9999 99999999.9999 299.4245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 98950 3.34269e+13 -2.73279e+08 2311.94 -4.69634e+13 7.70918e+07 -920.59 3.72944e+13 3.94981e+07 14580.2 GPRESSURE: 98950 3.34269e+13 -2.73279e+08 2230.42 -4.69634e+13 7.70917e+07 -915.886 3.72944e+13 3.94981e+07 14573.4 PRESSAVG: 98950 3.34269e+13 -2.73279e+08 1732.62 -4.69634e+13 7.70916e+07 -1008.09 3.72944e+13 3.94992e+07 14159.5 GPRESSAVG: 98950 3.34269e+13 -2.73279e+08 1728.22 -4.69634e+13 7.70916e+07 -1009.77 3.72944e+13 3.94992e+07 14157.9 ENERGY: 98950 7219.5787 13018.5401 5852.8997 98.0137 -31411.0459 99999999.9999 0.0000 0.0000 8385.0188 99999999.9999 299.3851 99999999.9999 99999999.9999 298.3179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99000 3.34269e+13 -2.73278e+08 2168.09 -4.69634e+13 7.70908e+07 -1882.3 3.72944e+13 3.95006e+07 13246.5 GPRESSURE: 99000 3.34269e+13 -2.73278e+08 2194.08 -4.69634e+13 7.70908e+07 -1869.73 3.72944e+13 3.95005e+07 13274.8 PRESSAVG: 99000 3.34269e+13 -2.73279e+08 2058.94 -4.69634e+13 7.70914e+07 -1463.34 3.72944e+13 3.94992e+07 14461.6 GPRESSAVG: 99000 3.34269e+13 -2.73279e+08 2058.68 -4.69634e+13 7.70914e+07 -1463.24 3.72944e+13 3.94992e+07 14457.8 TIMING: 99000 CPU: 3333.44, 0.0332161/step Wall: 3333.44, 0.0332161/step, 1.40246 hours remaining, 71619 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99000 7166.4941 12970.9394 5825.8953 95.2425 -31388.8304 99999999.9999 0.0000 0.0000 8354.1942 99999999.9999 298.2845 99999999.9999 99999999.9999 298.2133 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99050 3.34269e+13 -2.73279e+08 2201.94 -4.69634e+13 7.70905e+07 -1300.45 3.72944e+13 3.95003e+07 15435.1 GPRESSURE: 99050 3.34269e+13 -2.73279e+08 2204.3 -4.69634e+13 7.70905e+07 -1356.64 3.72944e+13 3.95004e+07 15386.6 PRESSAVG: 99050 3.34269e+13 -2.73279e+08 1897.65 -4.69634e+13 7.7091e+07 -1318.65 3.72944e+13 3.94997e+07 14338 GPRESSAVG: 99050 3.34269e+13 -2.73279e+08 1899.19 -4.69634e+13 7.7091e+07 -1315.51 3.72944e+13 3.94997e+07 14333 ENERGY: 99050 7142.4927 13046.0932 5852.5988 88.3585 -31381.8334 99999999.9999 0.0000 0.0000 8348.1153 99999999.9999 298.0675 99999999.9999 99999999.9999 297.7608 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99100 3.34269e+13 -2.73279e+08 1842.51 -4.69634e+13 7.70916e+07 -1597.4 3.72944e+13 3.95005e+07 13760.5 GPRESSURE: 99100 3.34269e+13 -2.73279e+08 1813.26 -4.69634e+13 7.70916e+07 -1591.45 3.72944e+13 3.95005e+07 13761 PRESSAVG: 99100 3.34269e+13 -2.73279e+08 2115.64 -4.69634e+13 7.70911e+07 -1253.15 3.72944e+13 3.94991e+07 14052.3 GPRESSAVG: 99100 3.34269e+13 -2.73279e+08 2112.47 -4.69634e+13 7.70911e+07 -1254.39 3.72944e+13 3.94991e+07 14046.8 ENERGY: 99100 7194.5434 12958.1594 5825.0297 92.0058 -31353.9351 99999999.9999 0.0000 0.0000 8381.4592 99999999.9999 299.2580 99999999.9999 99999999.9999 298.5066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99150 3.34269e+13 -2.73278e+08 2076.89 -4.69634e+13 7.70901e+07 -773.864 3.72944e+13 3.94989e+07 15024 GPRESSURE: 99150 3.34269e+13 -2.73278e+08 2097.02 -4.69634e+13 7.70901e+07 -812.822 3.72944e+13 3.94989e+07 14997.8 PRESSAVG: 99150 3.34269e+13 -2.73279e+08 1814.32 -4.69634e+13 7.70916e+07 -1059.45 3.72944e+13 3.94993e+07 14662.1 GPRESSAVG: 99150 3.34269e+13 -2.73279e+08 1811.54 -4.69634e+13 7.70916e+07 -1063.49 3.72944e+13 3.94994e+07 14658.8 ENERGY: 99150 7254.6988 13003.3083 5831.7948 92.0286 -31382.0107 99999999.9999 0.0000 0.0000 8257.7361 99999999.9999 294.8405 99999999.9999 99999999.9999 297.6792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99200 3.34269e+13 -2.73277e+08 1253.03 -4.69634e+13 7.70923e+07 -1552.61 3.72944e+13 3.94988e+07 13813 GPRESSURE: 99200 3.34269e+13 -2.73278e+08 1274.24 -4.69634e+13 7.70923e+07 -1578.36 3.72944e+13 3.94989e+07 13852.2 PRESSAVG: 99200 3.34269e+13 -2.73278e+08 1717.23 -4.69634e+13 7.70916e+07 -1392.23 3.72944e+13 3.94995e+07 14442 GPRESSAVG: 99200 3.34269e+13 -2.73278e+08 1717.48 -4.69634e+13 7.70916e+07 -1393.83 3.72944e+13 3.94995e+07 14439.7 ENERGY: 99200 7168.9145 13018.8178 5795.7418 94.5862 -31384.4110 99999999.9999 0.0000 0.0000 8289.2479 99999999.9999 295.9656 99999999.9999 99999999.9999 296.1033 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99250 3.34269e+13 -2.73279e+08 1515.6 -4.69634e+13 7.70912e+07 -1378.18 3.72944e+13 3.95002e+07 13654.3 GPRESSURE: 99250 3.34269e+13 -2.73279e+08 1554.41 -4.69634e+13 7.70913e+07 -1408.33 3.72944e+13 3.95001e+07 13638.1 PRESSAVG: 99250 3.34269e+13 -2.73278e+08 1931.12 -4.69634e+13 7.70912e+07 -1136.57 3.72944e+13 3.94991e+07 14353.9 GPRESSAVG: 99250 3.34269e+13 -2.73278e+08 1935.18 -4.69634e+13 7.70912e+07 -1135.62 3.72944e+13 3.94991e+07 14349.6 ENERGY: 99250 7197.6490 12877.3241 5802.5981 93.5299 -31354.8658 99999999.9999 0.0000 0.0000 8310.2537 99999999.9999 296.7156 99999999.9999 99999999.9999 295.9368 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99300 3.34269e+13 -2.73279e+08 2527.24 -4.69634e+13 7.70915e+07 -1428.6 3.72944e+13 3.94979e+07 13485.9 GPRESSURE: 99300 3.34269e+13 -2.73279e+08 2576.59 -4.69634e+13 7.70914e+07 -1356.73 3.72944e+13 3.94979e+07 13510.5 PRESSAVG: 99300 3.34269e+13 -2.73279e+08 1971.21 -4.69634e+13 7.70912e+07 -1424.74 3.72944e+13 3.94988e+07 14328.2 GPRESSAVG: 99300 3.34269e+13 -2.73279e+08 1970.57 -4.69634e+13 7.70912e+07 -1422.55 3.72944e+13 3.94988e+07 14325.2 ENERGY: 99300 7175.7103 12973.7958 5809.4798 88.7707 -31412.9835 99999999.9999 0.0000 0.0000 8282.5629 99999999.9999 295.7269 99999999.9999 99999999.9999 296.0290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99350 3.34269e+13 -2.73278e+08 2023.6 -4.69634e+13 7.7092e+07 -980.749 3.72944e+13 3.94999e+07 14100.1 GPRESSURE: 99350 3.34269e+13 -2.73278e+08 2058.18 -4.69634e+13 7.7092e+07 -1002.95 3.72944e+13 3.94999e+07 14129.8 PRESSAVG: 99350 3.34269e+13 -2.73279e+08 1825.42 -4.69634e+13 7.7092e+07 -1336.93 3.72944e+13 3.94996e+07 14312.9 GPRESSAVG: 99350 3.34269e+13 -2.73279e+08 1827.14 -4.69634e+13 7.7092e+07 -1341.98 3.72944e+13 3.94996e+07 14308.4 ENERGY: 99350 7157.1897 12962.2116 5851.3484 94.7693 -31377.0864 99999999.9999 0.0000 0.0000 8363.8658 99999999.9999 298.6298 99999999.9999 99999999.9999 297.2254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99400 3.34269e+13 -2.73279e+08 2665.09 -4.69634e+13 7.70915e+07 -1486.08 3.72944e+13 3.94998e+07 14777 GPRESSURE: 99400 3.34269e+13 -2.73279e+08 2641.02 -4.69634e+13 7.70915e+07 -1438.79 3.72944e+13 3.94998e+07 14756.7 PRESSAVG: 99400 3.34269e+13 -2.73278e+08 2222.79 -4.69634e+13 7.70918e+07 -1141.04 3.72944e+13 3.94993e+07 14256.2 GPRESSAVG: 99400 3.34269e+13 -2.73278e+08 2220.61 -4.69634e+13 7.70918e+07 -1137.48 3.72944e+13 3.94993e+07 14251.4 ENERGY: 99400 7200.3109 13074.2168 5825.5271 96.0588 -31392.0558 99999999.9999 0.0000 0.0000 8216.1889 99999999.9999 293.3571 99999999.9999 99999999.9999 296.3496 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99450 3.34269e+13 -2.73278e+08 1623.49 -4.69634e+13 7.70913e+07 -1514.69 3.72944e+13 3.94985e+07 13717.1 GPRESSURE: 99450 3.34269e+13 -2.73278e+08 1597.56 -4.69634e+13 7.70912e+07 -1566.06 3.72944e+13 3.94984e+07 13775.5 PRESSAVG: 99450 3.34269e+13 -2.73279e+08 1877.99 -4.69634e+13 7.70915e+07 -1536.27 3.72944e+13 3.94994e+07 14159.6 GPRESSAVG: 99450 3.34269e+13 -2.73279e+08 1883.02 -4.69634e+13 7.70915e+07 -1537.87 3.72944e+13 3.94994e+07 14155.3 ENERGY: 99450 7173.4222 12974.8335 5823.7254 93.2260 -31395.8605 99999999.9999 0.0000 0.0000 8308.1000 99999999.9999 296.6387 99999999.9999 99999999.9999 296.0699 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99500 3.34269e+13 -2.73279e+08 2236.22 -4.69634e+13 7.70916e+07 -1411 3.72944e+13 3.94994e+07 13847.1 GPRESSURE: 99500 3.34269e+13 -2.73279e+08 2265.36 -4.69634e+13 7.70916e+07 -1409.47 3.72944e+13 3.94995e+07 13807.2 PRESSAVG: 99500 3.34269e+13 -2.73279e+08 1807.18 -4.69634e+13 7.70915e+07 -1252.47 3.72944e+13 3.94994e+07 14154 GPRESSAVG: 99500 3.34269e+13 -2.73279e+08 1802.64 -4.69634e+13 7.70915e+07 -1253.27 3.72944e+13 3.94994e+07 14152.6 TIMING: 99500 CPU: 3350.02, 0.0331615/step Wall: 3350.02, 0.0331615/step, 1.39555 hours remaining, 71480 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99500 7192.1581 13002.1047 5779.6058 88.8785 -31336.6117 99999999.9999 0.0000 0.0000 8408.3294 99999999.9999 300.2174 99999999.9999 99999999.9999 298.1787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99550 3.34269e+13 -2.73278e+08 2256.71 -4.69634e+13 7.70914e+07 -1207.77 3.72944e+13 3.94983e+07 14277.6 GPRESSURE: 99550 3.34269e+13 -2.73278e+08 2232.8 -4.69634e+13 7.70913e+07 -1225.37 3.72944e+13 3.94983e+07 14327 PRESSAVG: 99550 3.34269e+13 -2.73278e+08 1989.5 -4.69634e+13 7.70914e+07 -1069.45 3.72944e+13 3.94995e+07 14336.8 GPRESSAVG: 99550 3.34269e+13 -2.73278e+08 1993.94 -4.69634e+13 7.70914e+07 -1062.61 3.72944e+13 3.94995e+07 14335.4 ENERGY: 99550 7203.1716 12965.3701 5812.2801 103.9461 -31375.4285 99999999.9999 0.0000 0.0000 8376.6515 99999999.9999 299.0863 99999999.9999 99999999.9999 298.4042 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99600 3.34269e+13 -2.73278e+08 1611.86 -4.69634e+13 7.7091e+07 -1494.79 3.72944e+13 3.94999e+07 13595.2 GPRESSURE: 99600 3.34269e+13 -2.73278e+08 1594.68 -4.69634e+13 7.70911e+07 -1560.21 3.72944e+13 3.95e+07 13557.5 PRESSAVG: 99600 3.34269e+13 -2.73278e+08 1892.2 -4.69634e+13 7.70913e+07 -1196.86 3.72944e+13 3.94996e+07 14278 GPRESSAVG: 99600 3.34269e+13 -2.73278e+08 1891.23 -4.69634e+13 7.70913e+07 -1204.36 3.72944e+13 3.94996e+07 14271.3 ENERGY: 99600 7177.5696 13056.2320 5816.4624 85.0827 -31353.3792 99999999.9999 0.0000 0.0000 8333.4090 99999999.9999 297.5424 99999999.9999 99999999.9999 297.7756 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99650 3.34269e+13 -2.73279e+08 1886.61 -4.69634e+13 7.70901e+07 -1338.99 3.72944e+13 3.94993e+07 14163.5 GPRESSURE: 99650 3.34269e+13 -2.73279e+08 1820.66 -4.69634e+13 7.70901e+07 -1350.21 3.72944e+13 3.94993e+07 14185.7 PRESSAVG: 99650 3.34269e+13 -2.73279e+08 1920.55 -4.69634e+13 7.70916e+07 -1345.27 3.72944e+13 3.94997e+07 14508.5 GPRESSAVG: 99650 3.34269e+13 -2.73279e+08 1921.01 -4.69634e+13 7.70916e+07 -1342.64 3.72944e+13 3.94997e+07 14507.5 ENERGY: 99650 7193.5613 12965.5292 5834.3357 85.0174 -31344.1555 99999999.9999 0.0000 0.0000 8445.5603 99999999.9999 301.5467 99999999.9999 99999999.9999 298.2991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99700 3.34269e+13 -2.73279e+08 1550.76 -4.69634e+13 7.70907e+07 -412.33 3.72944e+13 3.94985e+07 13805.6 GPRESSURE: 99700 3.34269e+13 -2.73279e+08 1586.13 -4.69634e+13 7.70907e+07 -474.997 3.72944e+13 3.94986e+07 13754.9 PRESSAVG: 99700 3.34269e+13 -2.73279e+08 1902.25 -4.69634e+13 7.70911e+07 -1409.1 3.72944e+13 3.94988e+07 14039.1 GPRESSAVG: 99700 3.34269e+13 -2.73279e+08 1902.02 -4.69634e+13 7.70911e+07 -1413.42 3.72944e+13 3.94988e+07 14032.7 ENERGY: 99700 7175.1883 13165.7374 5820.4515 90.9197 -31365.8296 99999999.9999 0.0000 0.0000 8302.1193 99999999.9999 296.4252 99999999.9999 99999999.9999 299.4781 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99750 3.34269e+13 -2.73279e+08 2539.89 -4.69634e+13 7.70915e+07 -1023.9 3.72944e+13 3.95005e+07 13785.8 GPRESSURE: 99750 3.34269e+13 -2.73279e+08 2538.31 -4.69634e+13 7.70916e+07 -1042.06 3.72944e+13 3.95005e+07 13738.2 PRESSAVG: 99750 3.34269e+13 -2.73279e+08 1790.61 -4.69634e+13 7.70914e+07 -1354.9 3.72944e+13 3.94996e+07 14376.8 GPRESSAVG: 99750 3.34269e+13 -2.73279e+08 1793.86 -4.69634e+13 7.70914e+07 -1353.54 3.72944e+13 3.94996e+07 14373.4 ENERGY: 99750 7179.4473 13014.1616 5810.8055 80.5119 -31368.4603 99999999.9999 0.0000 0.0000 8476.5122 99999999.9999 302.6518 99999999.9999 99999999.9999 298.3643 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99800 3.34269e+13 -2.73279e+08 1601.89 -4.69634e+13 7.70908e+07 -1500.18 3.72944e+13 3.95007e+07 14735.9 GPRESSURE: 99800 3.34269e+13 -2.73279e+08 1604.36 -4.69634e+13 7.70909e+07 -1520.89 3.72944e+13 3.95006e+07 14746.4 PRESSAVG: 99800 3.34269e+13 -2.73279e+08 1856.69 -4.69634e+13 7.70913e+07 -1351.04 3.72944e+13 3.9499e+07 14346.9 GPRESSAVG: 99800 3.34269e+13 -2.73279e+08 1854.1 -4.69634e+13 7.70912e+07 -1355.3 3.72944e+13 3.9499e+07 14343.1 ENERGY: 99800 7190.5515 13124.4255 5786.2913 96.6702 -31385.2263 99999999.9999 0.0000 0.0000 8385.4479 99999999.9999 299.4004 99999999.9999 99999999.9999 299.3960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99850 3.34269e+13 -2.73278e+08 1825.88 -4.69634e+13 7.7092e+07 -1522.26 3.72944e+13 3.94986e+07 13370.9 GPRESSURE: 99850 3.34269e+13 -2.73278e+08 1838.7 -4.69634e+13 7.7092e+07 -1484.51 3.72944e+13 3.94987e+07 13363.8 PRESSAVG: 99850 3.34269e+13 -2.73279e+08 1880.88 -4.69634e+13 7.70916e+07 -1137.11 3.72944e+13 3.94991e+07 14124.4 GPRESSAVG: 99850 3.34269e+13 -2.73279e+08 1876.9 -4.69634e+13 7.70916e+07 -1134.99 3.72944e+13 3.94991e+07 14116.5 ENERGY: 99850 7202.9292 13042.2839 5867.7911 94.5474 -31390.2747 99999999.9999 0.0000 0.0000 8360.8882 99999999.9999 298.5235 99999999.9999 99999999.9999 300.2642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99900 3.34269e+13 -2.73279e+08 2330.05 -4.69634e+13 7.70923e+07 -1052.18 3.72944e+13 3.94985e+07 14706.4 GPRESSURE: 99900 3.34269e+13 -2.73279e+08 2287.43 -4.69634e+13 7.70922e+07 -1077.11 3.72944e+13 3.94985e+07 14725.3 PRESSAVG: 99900 3.34269e+13 -2.73279e+08 2218.27 -4.69634e+13 7.70914e+07 -1369.07 3.72944e+13 3.94993e+07 14402.3 GPRESSAVG: 99900 3.34269e+13 -2.73279e+08 2228.48 -4.69634e+13 7.70914e+07 -1364.42 3.72944e+13 3.94993e+07 14403.6 ENERGY: 99900 7139.3588 12993.5256 5857.3041 85.0636 -31398.3713 99999999.9999 0.0000 0.0000 8435.9590 99999999.9999 301.2039 99999999.9999 99999999.9999 299.1820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 99950 3.34269e+13 -2.73279e+08 2101.54 -4.69634e+13 7.70911e+07 -1567.64 3.72944e+13 3.94998e+07 13749.7 GPRESSURE: 99950 3.34269e+13 -2.73279e+08 2048.73 -4.69634e+13 7.70911e+07 -1574.61 3.72944e+13 3.94998e+07 13744.5 PRESSAVG: 99950 3.34269e+13 -2.73279e+08 2093.06 -4.69634e+13 7.70918e+07 -1163.11 3.72944e+13 3.94993e+07 14098.4 GPRESSAVG: 99950 3.34269e+13 -2.73279e+08 2091.51 -4.69634e+13 7.70918e+07 -1163.47 3.72944e+13 3.94993e+07 14094.6 ENERGY: 99950 7158.3830 13052.2440 5805.6118 87.4758 -31408.1044 99999999.9999 0.0000 0.0000 8418.4451 99999999.9999 300.5786 99999999.9999 99999999.9999 298.9097 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100000 3.34269e+13 -2.73278e+08 2574.19 -4.69634e+13 7.70905e+07 -1485.23 3.72944e+13 3.95004e+07 15275.5 GPRESSURE: 100000 3.34269e+13 -2.73278e+08 2570.62 -4.69634e+13 7.70905e+07 -1512.29 3.72944e+13 3.95004e+07 15248.3 PRESSAVG: 100000 3.34269e+13 -2.73278e+08 1901.35 -4.69634e+13 7.70915e+07 -1206.92 3.72944e+13 3.94992e+07 14310.9 GPRESSAVG: 100000 3.34269e+13 -2.73278e+08 1899 -4.69634e+13 7.70915e+07 -1207.96 3.72944e+13 3.94992e+07 14310.5 TIMING: 100000 CPU: 3366.6, 0.0331555/step Wall: 3366.6, 0.0331555/step, 1.39069 hours remaining, 71599 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 7159.3267 13024.2424 5866.6733 86.8364 -31381.9589 99999999.9999 0.0000 0.0000 8401.3555 99999999.9999 299.9684 99999999.9999 99999999.9999 299.2157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100050 3.34269e+13 -2.73279e+08 1532.25 -4.69634e+13 7.70918e+07 -1467.86 3.72944e+13 3.9498e+07 13463.3 GPRESSURE: 100050 3.34269e+13 -2.73279e+08 1497.49 -4.69634e+13 7.70917e+07 -1472.49 3.72944e+13 3.9498e+07 13484.7 PRESSAVG: 100050 3.34269e+13 -2.73278e+08 1816.76 -4.69634e+13 7.70915e+07 -1549.1 3.72944e+13 3.94994e+07 13956.2 GPRESSAVG: 100050 3.34269e+13 -2.73278e+08 1817.34 -4.69634e+13 7.70915e+07 -1550.24 3.72944e+13 3.94993e+07 13951.4 ENERGY: 100050 7199.4340 13046.3418 5816.6342 87.4718 -31400.6847 99999999.9999 0.0000 0.0000 8302.9228 99999999.9999 296.4539 99999999.9999 99999999.9999 297.2924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100100 3.34269e+13 -2.73279e+08 2266.82 -4.69634e+13 7.70917e+07 -1582.17 3.72944e+13 3.94998e+07 14031.5 GPRESSURE: 100100 3.34269e+13 -2.73279e+08 2247.5 -4.69634e+13 7.70917e+07 -1534.14 3.72944e+13 3.94998e+07 13961.2 PRESSAVG: 100100 3.34269e+13 -2.73279e+08 1733.31 -4.69634e+13 7.70918e+07 -1043.85 3.72944e+13 3.94995e+07 14374.9 GPRESSAVG: 100100 3.34269e+13 -2.73279e+08 1735.77 -4.69634e+13 7.70918e+07 -1041.66 3.72944e+13 3.94995e+07 14367 ENERGY: 100100 7159.0715 13003.9649 5822.6957 87.1961 -31428.0952 99999999.9999 0.0000 0.0000 8371.1534 99999999.9999 298.8900 99999999.9999 99999999.9999 298.7573 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100150 3.34269e+13 -2.73279e+08 2105.41 -4.69634e+13 7.70921e+07 -1338.24 3.72944e+13 3.9499e+07 13774.4 GPRESSURE: 100150 3.34269e+13 -2.73279e+08 2105.63 -4.69634e+13 7.70921e+07 -1393.89 3.72944e+13 3.9499e+07 13785.4 PRESSAVG: 100150 3.34269e+13 -2.73278e+08 1964.65 -4.69634e+13 7.70912e+07 -1092.84 3.72944e+13 3.94996e+07 13928.7 GPRESSAVG: 100150 3.34269e+13 -2.73278e+08 1965.4 -4.69634e+13 7.70912e+07 -1092.73 3.72944e+13 3.94996e+07 13923.3 ENERGY: 100150 7204.9403 12873.9341 5842.9133 91.2744 -31371.3630 99999999.9999 0.0000 0.0000 8458.7574 99999999.9999 302.0179 99999999.9999 99999999.9999 298.0866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100200 3.34269e+13 -2.73279e+08 1138.25 -4.69634e+13 7.70914e+07 -1366.54 3.72944e+13 3.94993e+07 13568.2 GPRESSURE: 100200 3.34269e+13 -2.73279e+08 1127.97 -4.69634e+13 7.70914e+07 -1389.32 3.72944e+13 3.94993e+07 13627.9 PRESSAVG: 100200 3.34269e+13 -2.73279e+08 1957.88 -4.69634e+13 7.70914e+07 -1554.97 3.72944e+13 3.94994e+07 14313 GPRESSAVG: 100200 3.34269e+13 -2.73279e+08 1955.16 -4.69634e+13 7.70914e+07 -1556.54 3.72944e+13 3.94994e+07 14314 ENERGY: 100200 7134.1683 13085.4665 5831.4465 90.9813 -31402.8747 99999999.9999 0.0000 0.0000 8284.6130 99999999.9999 295.8001 99999999.9999 99999999.9999 296.8640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100250 3.34269e+13 -2.73278e+08 1925.49 -4.69634e+13 7.70916e+07 -1069.44 3.72944e+13 3.94997e+07 13430.2 GPRESSURE: 100250 3.34269e+13 -2.73278e+08 1950.26 -4.69634e+13 7.70916e+07 -1101.29 3.72944e+13 3.94997e+07 13433.6 PRESSAVG: 100250 3.34269e+13 -2.73279e+08 1838.98 -4.69634e+13 7.70912e+07 -1401.42 3.72944e+13 3.94993e+07 14213.2 GPRESSAVG: 100250 3.34269e+13 -2.73279e+08 1834.86 -4.69634e+13 7.70912e+07 -1402.97 3.72944e+13 3.94993e+07 14207.4 ENERGY: 100250 7178.8214 12998.7219 5874.6250 88.6104 -31408.9695 99999999.9999 0.0000 0.0000 8313.1514 99999999.9999 296.8191 99999999.9999 99999999.9999 297.4847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100300 3.34269e+13 -2.73279e+08 1690.72 -4.69634e+13 7.70905e+07 -703.508 3.72944e+13 3.95e+07 14121 GPRESSURE: 100300 3.34269e+13 -2.73279e+08 1681.63 -4.69634e+13 7.70906e+07 -650.89 3.72944e+13 3.95e+07 14070.4 PRESSAVG: 100300 3.34269e+13 -2.73279e+08 1698.33 -4.69634e+13 7.70915e+07 -1149.61 3.72944e+13 3.94996e+07 14030.2 GPRESSAVG: 100300 3.34269e+13 -2.73279e+08 1702.73 -4.69634e+13 7.70915e+07 -1149.6 3.72944e+13 3.94996e+07 14026.6 ENERGY: 100300 7183.0178 12940.7002 5852.6938 85.2069 -31327.2729 99999999.9999 0.0000 0.0000 8310.1153 99999999.9999 296.7107 99999999.9999 99999999.9999 296.6483 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100350 3.34269e+13 -2.73278e+08 2587.93 -4.69634e+13 7.70904e+07 -1254.06 3.72944e+13 3.94983e+07 14470.5 GPRESSURE: 100350 3.34269e+13 -2.73278e+08 2627.32 -4.69634e+13 7.70903e+07 -1217.72 3.72944e+13 3.94983e+07 14497.1 PRESSAVG: 100350 3.34269e+13 -2.73278e+08 2129.97 -4.69634e+13 7.70914e+07 -1283.29 3.72944e+13 3.94991e+07 14619.2 GPRESSAVG: 100350 3.34269e+13 -2.73278e+08 2131.36 -4.69634e+13 7.70914e+07 -1278.32 3.72944e+13 3.94991e+07 14614 ENERGY: 100350 7209.5959 12999.8597 5790.8484 92.4196 -31379.0027 99999999.9999 0.0000 0.0000 8332.4188 99999999.9999 297.5070 99999999.9999 99999999.9999 296.6068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3405.94 LOAD: AVG 2.99754 MAX 3.19288 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.970137 LDB: TIME 3405.94 LOAD: AVG 2.99754 MAX 3.05508 PROXIES: TOTAL 464 MAXPE 14 MAXPATCH 8 Refine 0.970137 PRESSURE: 100400 3.34269e+13 -2.73279e+08 1682.95 -4.69634e+13 7.70914e+07 -1843.35 3.72944e+13 3.94989e+07 12620.7 GPRESSURE: 100400 3.34269e+13 -2.7328e+08 1638.91 -4.69634e+13 7.70914e+07 -1882.48 3.72944e+13 3.94989e+07 12674.9 PRESSAVG: 100400 3.34269e+13 -2.73279e+08 1823.94 -4.69634e+13 7.70916e+07 -1507.59 3.72944e+13 3.94997e+07 14189.1 GPRESSAVG: 100400 3.34269e+13 -2.73279e+08 1822.64 -4.69634e+13 7.70916e+07 -1511.23 3.72944e+13 3.94997e+07 14188.5 ENERGY: 100400 7192.8367 13051.0936 5816.5305 94.3367 -31389.1208 99999999.9999 0.0000 0.0000 8319.4528 99999999.9999 297.0441 99999999.9999 99999999.9999 297.5651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100450 3.34269e+13 -2.73278e+08 1857.18 -4.69634e+13 7.70919e+07 -1139.56 3.72944e+13 3.94989e+07 15131.2 GPRESSURE: 100450 3.34269e+13 -2.73278e+08 1888.48 -4.69634e+13 7.7092e+07 -1116.22 3.72944e+13 3.94989e+07 15079.2 PRESSAVG: 100450 3.34269e+13 -2.73279e+08 1673.35 -4.69634e+13 7.70916e+07 -1308.88 3.72944e+13 3.94993e+07 14546.1 GPRESSAVG: 100450 3.34269e+13 -2.73279e+08 1670.74 -4.69634e+13 7.70916e+07 -1305.29 3.72944e+13 3.94993e+07 14541 ENERGY: 100450 7205.7655 12968.6860 5826.2827 84.4567 -31401.9055 99999999.9999 0.0000 0.0000 8378.7437 99999999.9999 299.1610 99999999.9999 99999999.9999 297.3851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100500 3.34269e+13 -2.73279e+08 2148.02 -4.69634e+13 7.70916e+07 -846.812 3.72944e+13 3.94989e+07 13652.6 GPRESSURE: 100500 3.34269e+13 -2.73279e+08 2191.91 -4.69634e+13 7.70916e+07 -876.195 3.72944e+13 3.94989e+07 13646.8 PRESSAVG: 100500 3.34269e+13 -2.73278e+08 2076.8 -4.69634e+13 7.70915e+07 -1115.73 3.72944e+13 3.94992e+07 14464.9 GPRESSAVG: 100500 3.34269e+13 -2.73278e+08 2077.23 -4.69634e+13 7.70915e+07 -1116.22 3.72944e+13 3.94992e+07 14459.8 TIMING: 100500 CPU: 3383.35, 0.033497/step Wall: 3383.35, 0.033497/step, 1.40036 hours remaining, 71451 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100500 7221.9382 12939.9590 5854.1804 94.5660 -31408.0426 99999999.9999 0.0000 0.0000 8367.1996 99999999.9999 298.7489 99999999.9999 99999999.9999 297.3516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100550 3.34269e+13 -2.73278e+08 1772.98 -4.69634e+13 7.70915e+07 -1508.6 3.72944e+13 3.95002e+07 15172.7 GPRESSURE: 100550 3.34269e+13 -2.73278e+08 1788.67 -4.69634e+13 7.70915e+07 -1495.81 3.72944e+13 3.95002e+07 15146.1 PRESSAVG: 100550 3.34269e+13 -2.73279e+08 1988.35 -4.69634e+13 7.70914e+07 -1513.3 3.72944e+13 3.9499e+07 14191.3 GPRESSAVG: 100550 3.34269e+13 -2.73279e+08 1988.39 -4.69634e+13 7.70914e+07 -1511.3 3.72944e+13 3.9499e+07 14188.2 ENERGY: 100550 7176.1037 12965.8549 5845.4245 93.0522 -31401.0528 99999999.9999 0.0000 0.0000 8345.2833 99999999.9999 297.9663 99999999.9999 99999999.9999 297.6611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100600 3.34269e+13 -2.73278e+08 1952.49 -4.69634e+13 7.70919e+07 -1045.5 3.72944e+13 3.94999e+07 14316.9 GPRESSURE: 100600 3.34269e+13 -2.73278e+08 2018.41 -4.69634e+13 7.70918e+07 -1057.19 3.72944e+13 3.95e+07 14313.5 PRESSAVG: 100600 3.34269e+13 -2.73279e+08 1912.18 -4.69634e+13 7.7092e+07 -1350.66 3.72944e+13 3.94993e+07 14022.1 GPRESSAVG: 100600 3.34269e+13 -2.73279e+08 1914.23 -4.69634e+13 7.70919e+07 -1355.62 3.72944e+13 3.94993e+07 14018 ENERGY: 100600 7166.6581 13052.5280 5821.2498 90.2468 -31415.0715 99999999.9999 0.0000 0.0000 8350.0955 99999999.9999 298.1382 99999999.9999 99999999.9999 299.0390 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100650 3.34269e+13 -2.73279e+08 1649.72 -4.69634e+13 7.70913e+07 -329.618 3.72944e+13 3.94983e+07 13739.2 GPRESSURE: 100650 3.34269e+13 -2.73279e+08 1752.5 -4.69634e+13 7.70913e+07 -348.471 3.72944e+13 3.94982e+07 13759.8 PRESSAVG: 100650 3.34269e+13 -2.73279e+08 1922.35 -4.69634e+13 7.70911e+07 -1251.96 3.72944e+13 3.94989e+07 14300.7 GPRESSAVG: 100650 3.34269e+13 -2.73279e+08 1920.69 -4.69634e+13 7.70911e+07 -1251.77 3.72944e+13 3.94989e+07 14300.4 ENERGY: 100650 7169.3308 12976.6246 5872.5587 82.6253 -31418.6421 99999999.9999 0.0000 0.0000 8382.4787 99999999.9999 299.2944 99999999.9999 99999999.9999 298.7936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100700 3.34269e+13 -2.73279e+08 2077.4 -4.69634e+13 7.70917e+07 -1277.35 3.72944e+13 3.94999e+07 14778.3 GPRESSURE: 100700 3.34269e+13 -2.73279e+08 2090.7 -4.69634e+13 7.70917e+07 -1185.67 3.72944e+13 3.95e+07 14766.4 PRESSAVG: 100700 3.34269e+13 -2.73279e+08 1739.77 -4.69634e+13 7.70914e+07 -916.964 3.72944e+13 3.94992e+07 13928.6 GPRESSAVG: 100700 3.34269e+13 -2.73279e+08 1740.96 -4.69634e+13 7.70914e+07 -913.824 3.72944e+13 3.94992e+07 13921.6 ENERGY: 100700 7145.7710 12932.0314 5855.7673 84.6200 -31413.1977 99999999.9999 0.0000 0.0000 8380.2220 99999999.9999 299.2138 99999999.9999 99999999.9999 298.1400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100750 3.34269e+13 -2.73278e+08 2096.86 -4.69634e+13 7.70918e+07 -1440.76 3.72944e+13 3.94997e+07 14618 GPRESSURE: 100750 3.34269e+13 -2.73278e+08 2132.19 -4.69634e+13 7.70918e+07 -1478.44 3.72944e+13 3.94995e+07 14592.8 PRESSAVG: 100750 3.34269e+13 -2.73279e+08 2010.65 -4.69634e+13 7.70914e+07 -1506.42 3.72944e+13 3.94995e+07 14390.3 GPRESSAVG: 100750 3.34269e+13 -2.73279e+08 2011.3 -4.69634e+13 7.70914e+07 -1506.35 3.72944e+13 3.94995e+07 14387.7 ENERGY: 100750 7204.5756 12987.2501 5862.9477 92.9146 -31391.2593 99999999.9999 0.0000 0.0000 8335.8823 99999999.9999 297.6307 99999999.9999 99999999.9999 298.3768 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100800 3.34269e+13 -2.73279e+08 1754.45 -4.69634e+13 7.70918e+07 -1133.72 3.72944e+13 3.94988e+07 14582.5 GPRESSURE: 100800 3.34269e+13 -2.73279e+08 1691.51 -4.69634e+13 7.70919e+07 -1107.47 3.72944e+13 3.94988e+07 14544.9 PRESSAVG: 100800 3.34269e+13 -2.73279e+08 1960.91 -4.69634e+13 7.70917e+07 -1471.88 3.72944e+13 3.94995e+07 14261.4 GPRESSAVG: 100800 3.34269e+13 -2.73279e+08 1955.68 -4.69634e+13 7.70917e+07 -1476.44 3.72944e+13 3.94995e+07 14258 ENERGY: 100800 7226.7947 12895.5125 5851.4069 96.8698 -31409.1390 99999999.9999 0.0000 0.0000 8377.8305 99999999.9999 299.1284 99999999.9999 99999999.9999 298.2299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100850 3.34269e+13 -2.73279e+08 2291.49 -4.69634e+13 7.70914e+07 -961.571 3.72944e+13 3.94978e+07 15492.6 GPRESSURE: 100850 3.34269e+13 -2.73279e+08 2347.32 -4.69634e+13 7.70914e+07 -849.094 3.72944e+13 3.94978e+07 15507.7 PRESSAVG: 100850 3.34269e+13 -2.73278e+08 2049.99 -4.69634e+13 7.70912e+07 -1165.33 3.72944e+13 3.94992e+07 14742.1 GPRESSAVG: 100850 3.34269e+13 -2.73278e+08 2055.89 -4.69634e+13 7.70912e+07 -1157.64 3.72944e+13 3.94992e+07 14737.4 ENERGY: 100850 7149.5026 12971.7379 5859.7392 99.2428 -31430.7062 99999999.9999 0.0000 0.0000 8428.8862 99999999.9999 300.9514 99999999.9999 99999999.9999 298.0718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100900 3.34269e+13 -2.73279e+08 1361.86 -4.69634e+13 7.7092e+07 -1547.5 3.72944e+13 3.95001e+07 12769.7 GPRESSURE: 100900 3.34269e+13 -2.73279e+08 1400.33 -4.69634e+13 7.7092e+07 -1534.58 3.72944e+13 3.95001e+07 12819.6 PRESSAVG: 100900 3.34269e+13 -2.73279e+08 1836.43 -4.69634e+13 7.70912e+07 -1322.02 3.72944e+13 3.94994e+07 14206.8 GPRESSAVG: 100900 3.34269e+13 -2.73279e+08 1835.17 -4.69634e+13 7.70912e+07 -1327.45 3.72944e+13 3.94994e+07 14206.1 ENERGY: 100900 7168.0840 13077.5999 5839.5749 88.3157 -31386.2431 99999999.9999 0.0000 0.0000 8380.6070 99999999.9999 299.2276 99999999.9999 99999999.9999 300.6560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 100950 3.34269e+13 -2.73279e+08 2153.09 -4.69634e+13 7.70915e+07 -1285.34 3.72944e+13 3.94989e+07 15145.2 GPRESSURE: 100950 3.34269e+13 -2.73279e+08 2168.25 -4.69634e+13 7.70915e+07 -1203.7 3.72944e+13 3.9499e+07 15134.5 PRESSAVG: 100950 3.34269e+13 -2.73279e+08 2096.88 -4.69634e+13 7.70917e+07 -1153.66 3.72944e+13 3.94992e+07 14515.8 GPRESSAVG: 100950 3.34269e+13 -2.73279e+08 2095.02 -4.69634e+13 7.70916e+07 -1146.7 3.72944e+13 3.94992e+07 14510.6 ENERGY: 100950 7166.8154 12939.3519 5829.2860 94.3290 -31398.2636 99999999.9999 0.0000 0.0000 8433.2649 99999999.9999 301.1077 99999999.9999 99999999.9999 299.3358 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101000 3.34269e+13 -2.73278e+08 846.174 -4.69634e+13 7.70911e+07 -1068.46 3.72944e+13 3.95004e+07 14542.3 GPRESSURE: 101000 3.34269e+13 -2.73278e+08 856.103 -4.69634e+13 7.7091e+07 -1150.3 3.72944e+13 3.95004e+07 14573.1 PRESSAVG: 101000 3.34269e+13 -2.73279e+08 1738.72 -4.69634e+13 7.70915e+07 -1025.2 3.72944e+13 3.9499e+07 14289.6 GPRESSAVG: 101000 3.34269e+13 -2.73279e+08 1740.19 -4.69634e+13 7.70915e+07 -1032.62 3.72944e+13 3.9499e+07 14284.6 TIMING: 101000 CPU: 3400.12, 0.0335417/step Wall: 3400.12, 0.0335417/step, 1.39757 hours remaining, 71465 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101000 7127.5571 13045.1335 5828.4972 93.4624 -31401.2893 99999999.9999 0.0000 0.0000 8291.8967 99999999.9999 296.0602 99999999.9999 99999999.9999 297.8077 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101050 3.34269e+13 -2.73279e+08 1769.8 -4.69634e+13 7.70919e+07 -920.465 3.72944e+13 3.94998e+07 13995.5 GPRESSURE: 101050 3.34269e+13 -2.73279e+08 1810.71 -4.69634e+13 7.70918e+07 -931.018 3.72944e+13 3.94998e+07 14025.4 PRESSAVG: 101050 3.34269e+13 -2.73279e+08 1955.59 -4.69634e+13 7.70915e+07 -1484.44 3.72944e+13 3.94995e+07 14120.1 GPRESSAVG: 101050 3.34269e+13 -2.73279e+08 1952.41 -4.69634e+13 7.70915e+07 -1480.3 3.72944e+13 3.94995e+07 14119.3 ENERGY: 101050 7170.5137 12912.9245 5819.1534 102.1940 -31395.9303 99999999.9999 0.0000 0.0000 8350.8128 99999999.9999 298.1638 99999999.9999 99999999.9999 296.6765 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101100 3.34269e+13 -2.73279e+08 1135.1 -4.69634e+13 7.70902e+07 -1178.29 3.72944e+13 3.94983e+07 13008.2 GPRESSURE: 101100 3.34269e+13 -2.73279e+08 1202.04 -4.69634e+13 7.70902e+07 -1210.86 3.72944e+13 3.94984e+07 12974.1 PRESSAVG: 101100 3.34269e+13 -2.73279e+08 1801.35 -4.69634e+13 7.70914e+07 -1213.23 3.72944e+13 3.94995e+07 14365.1 GPRESSAVG: 101100 3.34269e+13 -2.73279e+08 1805.51 -4.69634e+13 7.70914e+07 -1215.9 3.72944e+13 3.94995e+07 14359.4 ENERGY: 101100 7206.2636 12979.8071 5876.2500 85.3798 -31402.8650 99999999.9999 0.0000 0.0000 8267.6292 99999999.9999 295.1937 99999999.9999 99999999.9999 296.9704 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101150 3.34269e+13 -2.73278e+08 2366.52 -4.69634e+13 7.70909e+07 -1039.82 3.72944e+13 3.94994e+07 14920 GPRESSURE: 101150 3.34269e+13 -2.73279e+08 2327.67 -4.69634e+13 7.70909e+07 -1102.81 3.72944e+13 3.94995e+07 14907.4 PRESSAVG: 101150 3.34269e+13 -2.73279e+08 1741.54 -4.69634e+13 7.70913e+07 -1198.98 3.72944e+13 3.94992e+07 13777.6 GPRESSAVG: 101150 3.34269e+13 -2.73279e+08 1740.75 -4.69634e+13 7.70913e+07 -1196.65 3.72944e+13 3.94991e+07 13773.8 ENERGY: 101150 7198.0427 12980.7956 5854.0873 95.5672 -31433.3330 99999999.9999 0.0000 0.0000 8388.4677 99999999.9999 299.5082 99999999.9999 99999999.9999 297.4552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101200 3.34269e+13 -2.73279e+08 2026.49 -4.69634e+13 7.70916e+07 -1591.38 3.72944e+13 3.9497e+07 14471.6 GPRESSURE: 101200 3.34269e+13 -2.73279e+08 1971.82 -4.69634e+13 7.70916e+07 -1574.6 3.72944e+13 3.9497e+07 14526.1 PRESSAVG: 101200 3.34269e+13 -2.73279e+08 1975.74 -4.69634e+13 7.70914e+07 -1150.25 3.72944e+13 3.94994e+07 14415.8 GPRESSAVG: 101200 3.34269e+13 -2.73279e+08 1970.74 -4.69634e+13 7.70914e+07 -1153.26 3.72944e+13 3.94994e+07 14412.2 ENERGY: 101200 7172.9585 13040.2843 5884.1738 104.0477 -31429.5281 99999999.9999 0.0000 0.0000 8292.8716 99999999.9999 296.0950 99999999.9999 99999999.9999 297.6071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101250 3.34269e+13 -2.73279e+08 1977.31 -4.69634e+13 7.70913e+07 -515.022 3.72944e+13 3.94994e+07 13483.5 GPRESSURE: 101250 3.34269e+13 -2.73279e+08 2004.65 -4.69634e+13 7.70913e+07 -517.682 3.72944e+13 3.94993e+07 13470.8 PRESSAVG: 101250 3.34269e+13 -2.73278e+08 1783.31 -4.69634e+13 7.70913e+07 -1109.61 3.72944e+13 3.94993e+07 14715.9 GPRESSAVG: 101250 3.34269e+13 -2.73278e+08 1785.76 -4.69634e+13 7.70913e+07 -1111.85 3.72944e+13 3.94993e+07 14712.4 ENERGY: 101250 7239.1382 12925.9509 5820.1832 96.6033 -31405.4646 99999999.9999 0.0000 0.0000 8377.6947 99999999.9999 299.1236 99999999.9999 99999999.9999 298.2154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101300 3.34269e+13 -2.73279e+08 2228.89 -4.69634e+13 7.70915e+07 -1226.95 3.72944e+13 3.94993e+07 14035.8 GPRESSURE: 101300 3.34269e+13 -2.73279e+08 2154.39 -4.69634e+13 7.70915e+07 -1252.86 3.72944e+13 3.94993e+07 14068.5 PRESSAVG: 101300 3.34269e+13 -2.73278e+08 2025.79 -4.69634e+13 7.70919e+07 -1211.42 3.72944e+13 3.94996e+07 14326 GPRESSAVG: 101300 3.34269e+13 -2.73278e+08 2025.56 -4.69634e+13 7.70919e+07 -1210.95 3.72944e+13 3.94996e+07 14321.5 ENERGY: 101300 7202.5873 12954.7985 5810.7277 95.0070 -31394.6368 99999999.9999 0.0000 0.0000 8418.4744 99999999.9999 300.5796 99999999.9999 99999999.9999 298.3419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101350 3.34269e+13 -2.73279e+08 1854.3 -4.69634e+13 7.70919e+07 -789.898 3.72944e+13 3.94991e+07 14057 GPRESSURE: 101350 3.34269e+13 -2.73279e+08 1762.65 -4.69634e+13 7.7092e+07 -759.194 3.72944e+13 3.94991e+07 14052.3 PRESSAVG: 101350 3.34269e+13 -2.73278e+08 1605.45 -4.69634e+13 7.70915e+07 -1081.78 3.72944e+13 3.94993e+07 14617.4 GPRESSAVG: 101350 3.34269e+13 -2.73278e+08 1598.58 -4.69634e+13 7.70915e+07 -1077.04 3.72944e+13 3.94993e+07 14611.1 ENERGY: 101350 7197.7170 12970.8280 5858.7693 89.7873 -31429.3039 99999999.9999 0.0000 0.0000 8331.8310 99999999.9999 297.4860 99999999.9999 99999999.9999 298.5557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101400 3.34269e+13 -2.73278e+08 2236.3 -4.69634e+13 7.70913e+07 -1938.6 3.72944e+13 3.94993e+07 13611.6 GPRESSURE: 101400 3.34269e+13 -2.73278e+08 2241.73 -4.69634e+13 7.70912e+07 -2012.7 3.72944e+13 3.94993e+07 13627.9 PRESSAVG: 101400 3.34269e+13 -2.73279e+08 2101.42 -4.69634e+13 7.70915e+07 -1403.38 3.72944e+13 3.94994e+07 13916.4 GPRESSAVG: 101400 3.34269e+13 -2.73279e+08 2104.56 -4.69634e+13 7.70915e+07 -1405.14 3.72944e+13 3.94995e+07 13915.4 ENERGY: 101400 7173.9641 13001.2497 5892.9583 87.4386 -31450.7719 99999999.9999 0.0000 0.0000 8370.7212 99999999.9999 298.8746 99999999.9999 99999999.9999 298.7387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101450 3.34269e+13 -2.7328e+08 1654.17 -4.69634e+13 7.70927e+07 -875.202 3.72944e+13 3.94992e+07 14265.8 GPRESSURE: 101450 3.34269e+13 -2.7328e+08 1663.64 -4.69634e+13 7.70928e+07 -809.957 3.72944e+13 3.94992e+07 14287.2 PRESSAVG: 101450 3.34269e+13 -2.73279e+08 1990.64 -4.69634e+13 7.70915e+07 -1404.07 3.72944e+13 3.9499e+07 14084 GPRESSAVG: 101450 3.34269e+13 -2.73279e+08 1994.57 -4.69634e+13 7.70915e+07 -1409.81 3.72944e+13 3.9499e+07 14077.6 ENERGY: 101450 7230.5856 13018.9139 5817.8524 89.8155 -31461.1756 99999999.9999 0.0000 0.0000 8407.7515 99999999.9999 300.1968 99999999.9999 99999999.9999 299.4473 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101500 3.34269e+13 -2.73279e+08 1325.29 -4.69634e+13 7.7092e+07 -1575.45 3.72944e+13 3.94979e+07 13689.8 GPRESSURE: 101500 3.34269e+13 -2.73279e+08 1347.69 -4.69634e+13 7.7092e+07 -1527.26 3.72944e+13 3.9498e+07 13624.7 PRESSAVG: 101500 3.34269e+13 -2.73279e+08 1949.21 -4.69634e+13 7.70915e+07 -1103.11 3.72944e+13 3.94994e+07 14230.5 GPRESSAVG: 101500 3.34269e+13 -2.73279e+08 1944.24 -4.69634e+13 7.70915e+07 -1095 3.72944e+13 3.94994e+07 14226.1 TIMING: 101500 CPU: 3416.94, 0.033631/step Wall: 3416.94, 0.033631/step, 1.39662 hours remaining, 71293 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101500 7162.6072 13017.1951 5856.2241 102.1974 -31443.6328 99999999.9999 0.0000 0.0000 8466.9460 99999999.9999 302.3103 99999999.9999 99999999.9999 300.7359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101550 3.34269e+13 -2.73278e+08 2311.44 -4.69634e+13 7.70914e+07 -1347.75 3.72944e+13 3.95e+07 14799.9 GPRESSURE: 101550 3.34269e+13 -2.73278e+08 2288.7 -4.69634e+13 7.70914e+07 -1327.94 3.72944e+13 3.95002e+07 14763.1 PRESSAVG: 101550 3.34269e+13 -2.73279e+08 1855.17 -4.69634e+13 7.70914e+07 -1253.25 3.72944e+13 3.94994e+07 14412.1 GPRESSAVG: 101550 3.34269e+13 -2.73279e+08 1856.38 -4.69634e+13 7.70914e+07 -1253.5 3.72944e+13 3.94994e+07 14406.5 ENERGY: 101550 7210.9230 12967.2856 5848.4690 90.7963 -31438.0268 99999999.9999 0.0000 0.0000 8408.3610 99999999.9999 300.2185 99999999.9999 99999999.9999 298.6993 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101600 3.34269e+13 -2.73278e+08 2500.16 -4.69634e+13 7.70911e+07 -987.294 3.72944e+13 3.95002e+07 14473.4 GPRESSURE: 101600 3.34269e+13 -2.73278e+08 2459.37 -4.69634e+13 7.70911e+07 -991.396 3.72944e+13 3.95001e+07 14493.8 PRESSAVG: 101600 3.34269e+13 -2.73279e+08 1874.27 -4.69634e+13 7.7091e+07 -1387.74 3.72944e+13 3.94991e+07 13887.4 GPRESSAVG: 101600 3.34269e+13 -2.73279e+08 1871.33 -4.69634e+13 7.7091e+07 -1385.55 3.72944e+13 3.94991e+07 13886.4 ENERGY: 101600 7198.8203 12965.6262 5841.7319 95.2494 -31410.4763 99999999.9999 0.0000 0.0000 8311.6882 99999999.9999 296.7668 99999999.9999 99999999.9999 298.3157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101650 3.34269e+13 -2.73277e+08 1360.82 -4.69634e+13 7.70912e+07 -963.738 3.72944e+13 3.94983e+07 14277.9 GPRESSURE: 101650 3.34269e+13 -2.73277e+08 1425.11 -4.69634e+13 7.70912e+07 -978.895 3.72944e+13 3.94982e+07 14206.3 PRESSAVG: 101650 3.34269e+13 -2.73279e+08 1907.48 -4.69634e+13 7.70912e+07 -1193.95 3.72944e+13 3.94994e+07 14227.6 GPRESSAVG: 101650 3.34269e+13 -2.73279e+08 1907.63 -4.69634e+13 7.70912e+07 -1197.35 3.72944e+13 3.94994e+07 14226 ENERGY: 101650 7184.6740 12968.0737 5841.5345 80.7119 -31382.3163 99999999.9999 0.0000 0.0000 8301.5956 99999999.9999 296.4065 99999999.9999 99999999.9999 297.3898 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101700 3.34269e+13 -2.73279e+08 2035.19 -4.69634e+13 7.70908e+07 -1131.29 3.72944e+13 3.94996e+07 14747.6 GPRESSURE: 101700 3.34269e+13 -2.73279e+08 2048.67 -4.69634e+13 7.70908e+07 -1114.03 3.72944e+13 3.94995e+07 14720.1 PRESSAVG: 101700 3.34269e+13 -2.73279e+08 1961.19 -4.69634e+13 7.70914e+07 -1336.65 3.72944e+13 3.94994e+07 14328.8 GPRESSAVG: 101700 3.34269e+13 -2.73279e+08 1958.79 -4.69634e+13 7.70914e+07 -1335.99 3.72944e+13 3.94994e+07 14323.5 ENERGY: 101700 7204.9689 13027.2373 5828.5797 96.4096 -31374.4891 99999999.9999 0.0000 0.0000 8272.7980 99999999.9999 295.3783 99999999.9999 99999999.9999 297.2422 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101750 3.34269e+13 -2.73278e+08 2083.72 -4.69634e+13 7.70907e+07 -1470.65 3.72944e+13 3.94989e+07 14613.7 GPRESSURE: 101750 3.34269e+13 -2.73278e+08 2067.01 -4.69634e+13 7.70907e+07 -1447.25 3.72944e+13 3.94989e+07 14588.8 PRESSAVG: 101750 3.34269e+13 -2.73279e+08 2046.91 -4.69634e+13 7.70914e+07 -1501.33 3.72944e+13 3.94992e+07 14065.4 GPRESSAVG: 101750 3.34269e+13 -2.73279e+08 2049.02 -4.69634e+13 7.70914e+07 -1500.37 3.72944e+13 3.94992e+07 14061.2 ENERGY: 101750 7206.0317 13057.5845 5812.9767 98.7310 -31391.7498 99999999.9999 0.0000 0.0000 8307.0112 99999999.9999 296.5998 99999999.9999 99999999.9999 297.2529 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101800 3.34269e+13 -2.73278e+08 1888.41 -4.69634e+13 7.70911e+07 -1426.08 3.72944e+13 3.94995e+07 14321.9 GPRESSURE: 101800 3.34269e+13 -2.73277e+08 1872.23 -4.69634e+13 7.70912e+07 -1452.36 3.72944e+13 3.94995e+07 14294.4 PRESSAVG: 101800 3.34269e+13 -2.73279e+08 1602 -4.69634e+13 7.70916e+07 -1274.39 3.72944e+13 3.94994e+07 14569.9 GPRESSAVG: 101800 3.34269e+13 -2.73279e+08 1606.54 -4.69634e+13 7.70916e+07 -1273.44 3.72944e+13 3.94994e+07 14565.2 ENERGY: 101800 7230.3455 12967.0869 5832.2325 103.4401 -31400.0952 99999999.9999 0.0000 0.0000 8455.1607 99999999.9999 301.8895 99999999.9999 99999999.9999 297.7335 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101850 3.34269e+13 -2.73279e+08 2015.9 -4.69634e+13 7.70923e+07 -1358.15 3.72944e+13 3.94986e+07 14687.4 GPRESSURE: 101850 3.34269e+13 -2.73279e+08 1919.76 -4.69634e+13 7.70922e+07 -1287.15 3.72944e+13 3.94986e+07 14721.9 PRESSAVG: 101850 3.34269e+13 -2.73279e+08 1869.83 -4.69634e+13 7.70914e+07 -1368.59 3.72944e+13 3.9499e+07 14433.2 GPRESSAVG: 101850 3.34269e+13 -2.73279e+08 1863.54 -4.69634e+13 7.70914e+07 -1366.35 3.72944e+13 3.9499e+07 14432.6 ENERGY: 101850 7216.0837 13023.3017 5825.6699 97.2455 -31420.9461 99999999.9999 0.0000 0.0000 8322.1501 99999999.9999 297.1404 99999999.9999 99999999.9999 298.1548 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101900 3.34269e+13 -2.73279e+08 2331.26 -4.69634e+13 7.70927e+07 -930.882 3.72944e+13 3.94995e+07 14004.6 GPRESSURE: 101900 3.34269e+13 -2.73279e+08 2351.7 -4.69634e+13 7.70927e+07 -977.088 3.72944e+13 3.94995e+07 13984.4 PRESSAVG: 101900 3.34269e+13 -2.73279e+08 1842.61 -4.69634e+13 7.70914e+07 -1187.03 3.72944e+13 3.94995e+07 13799.9 GPRESSAVG: 101900 3.34269e+13 -2.73279e+08 1842.94 -4.69634e+13 7.70914e+07 -1188.26 3.72944e+13 3.94995e+07 13800.4 ENERGY: 101900 7210.5687 13021.5873 5788.9947 94.9264 -31402.1856 99999999.9999 0.0000 0.0000 8302.9961 99999999.9999 296.4565 99999999.9999 99999999.9999 296.9290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 101950 3.34269e+13 -2.73278e+08 1959.45 -4.69634e+13 7.70913e+07 -1588.44 3.72944e+13 3.95011e+07 13907.8 GPRESSURE: 101950 3.34269e+13 -2.73278e+08 1941.64 -4.69634e+13 7.70913e+07 -1641.95 3.72944e+13 3.95011e+07 13908 PRESSAVG: 101950 3.34269e+13 -2.73279e+08 2039.09 -4.69634e+13 7.70917e+07 -1351.47 3.72944e+13 3.94989e+07 14398.6 GPRESSAVG: 101950 3.34269e+13 -2.73279e+08 2040.38 -4.69634e+13 7.70917e+07 -1346.21 3.72944e+13 3.94989e+07 14394.6 ENERGY: 101950 7172.8642 12937.8261 5803.5236 90.0958 -31441.8777 99999999.9999 0.0000 0.0000 8362.4223 99999999.9999 298.5783 99999999.9999 99999999.9999 296.8592 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102000 3.34269e+13 -2.73278e+08 2167.46 -4.69634e+13 7.70912e+07 -1444.79 3.72944e+13 3.94999e+07 14370.5 GPRESSURE: 102000 3.34269e+13 -2.73278e+08 2149.29 -4.69634e+13 7.70912e+07 -1446.99 3.72944e+13 3.95e+07 14475 PRESSAVG: 102000 3.34269e+13 -2.73279e+08 1602.28 -4.69634e+13 7.70916e+07 -1087.16 3.72944e+13 3.94996e+07 14240.6 GPRESSAVG: 102000 3.34269e+13 -2.73279e+08 1602.68 -4.69634e+13 7.70916e+07 -1091.94 3.72944e+13 3.94996e+07 14239.5 TIMING: 102000 CPU: 3433.7, 0.033528/step Wall: 3433.7, 0.033528/step, 1.38769 hours remaining, 71557 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 7166.1206 12954.3291 5787.5765 91.0539 -31398.4579 99999999.9999 0.0000 0.0000 8318.8402 99999999.9999 297.0222 99999999.9999 99999999.9999 296.0613 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 PRESSURE: 102050 3.34269e+13 -2.73279e+08 2044.13 -4.69634e+13 7.70914e+07 -586.185 3.72944e+13 3.95001e+07 13656.8 GPRESSURE: 102050 3.34269e+13 -2.73279e+08 1994.09 -4.69634e+13 7.70914e+07 -621.163 3.72944e+13 3.95001e+07 13604.6 PRESSAVG: 102050 3.34269e+13 -2.73279e+08 1986.82 -4.69634e+13 7.70911e+07 -1176.41 3.72944e+13 3.94997e+07 14239.1 GPRESSAVG: 102050 3.34269e+13 -2.73278e+08 1985.01 -4.69634e+13 7.70911e+07 -1176.12 3.72944e+13 3.94997e+07 14234.1 ENERGY: 102050 7195.4818 12925.0381 5813.4079 89.5544 -31374.2691 99999999.9999 0.0000 0.0000 8269.2979 99999999.9999 295.2533 99999999.9999 99999999.9999 296.4894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102100 3.34269e+13 -2.73278e+08 1705.13 -4.69634e+13 7.70909e+07 -964.162 3.72944e+13 3.95001e+07 15338.8 GPRESSURE: 102100 3.34269e+13 -2.73279e+08 1765.58 -4.69634e+13 7.70909e+07 -1004.61 3.72944e+13 3.95001e+07 15336.3 PRESSAVG: 102100 3.34269e+13 -2.73279e+08 1741.15 -4.69634e+13 7.70913e+07 -1173.87 3.72944e+13 3.94994e+07 14323.8 GPRESSAVG: 102100 3.34269e+13 -2.73279e+08 1747.21 -4.69634e+13 7.70913e+07 -1173.39 3.72944e+13 3.94994e+07 14319.8 ENERGY: 102100 7136.6418 13026.5892 5827.4137 88.1738 -31404.6948 99999999.9999 0.0000 0.0000 8236.5839 99999999.9999 294.0853 99999999.9999 99999999.9999 295.2300 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102150 3.34269e+13 -2.73279e+08 1893.1 -4.69634e+13 7.70916e+07 -994.795 3.72944e+13 3.94991e+07 13791.5 GPRESSURE: 102150 3.34269e+13 -2.73279e+08 1891.07 -4.69634e+13 7.70916e+07 -1064.95 3.72944e+13 3.94992e+07 13848.7 PRESSAVG: 102150 3.34269e+13 -2.73279e+08 2177.74 -4.69634e+13 7.70918e+07 -1184.06 3.72944e+13 3.94992e+07 14379.6 GPRESSAVG: 102150 3.34269e+13 -2.73279e+08 2176.7 -4.69634e+13 7.70918e+07 -1187 3.72944e+13 3.94993e+07 14378.6 ENERGY: 102150 7219.6114 12949.2162 5805.1694 93.5390 -31387.2409 99999999.9999 0.0000 0.0000 8314.5407 99999999.9999 296.8687 99999999.9999 99999999.9999 295.8461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102200 3.34269e+13 -2.73278e+08 2111.34 -4.69634e+13 7.70912e+07 -1417 3.72944e+13 3.94976e+07 13376 GPRESSURE: 102200 3.34269e+13 -2.73278e+08 2105.68 -4.69634e+13 7.70912e+07 -1423.15 3.72944e+13 3.94976e+07 13365.2 PRESSAVG: 102200 3.34269e+13 -2.73278e+08 1848.67 -4.69634e+13 7.70915e+07 -1345.42 3.72944e+13 3.94992e+07 14466.4 GPRESSAVG: 102200 3.34269e+13 -2.73278e+08 1847.31 -4.69634e+13 7.70915e+07 -1348.22 3.72944e+13 3.94992e+07 14463.4 ENERGY: 102200 7255.4892 12971.9183 5833.0480 94.8673 -31387.4797 99999999.9999 0.0000 0.0000 8244.2515 99999999.9999 294.3590 99999999.9999 99999999.9999 296.6779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102250 3.34269e+13 -2.73278e+08 2359.35 -4.69634e+13 7.70912e+07 -1540.34 3.72944e+13 3.94991e+07 14229.4 GPRESSURE: 102250 3.34269e+13 -2.73278e+08 2353.17 -4.69634e+13 7.70911e+07 -1521.21 3.72944e+13 3.94991e+07 14221.6 PRESSAVG: 102250 3.34269e+13 -2.73278e+08 1980 -4.69634e+13 7.70915e+07 -1384.43 3.72944e+13 3.94995e+07 14217.3 GPRESSAVG: 102250 3.34269e+13 -2.73278e+08 1979.02 -4.69634e+13 7.70915e+07 -1379.24 3.72944e+13 3.94995e+07 14209.2 ENERGY: 102250 7161.9599 13004.9705 5825.5433 86.6821 -31428.7910 99999999.9999 0.0000 0.0000 8360.8083 99999999.9999 298.5207 99999999.9999 99999999.9999 297.2626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102300 3.34269e+13 -2.73279e+08 1815.73 -4.69634e+13 7.70915e+07 -821.959 3.72944e+13 3.94998e+07 14759.8 GPRESSURE: 102300 3.34269e+13 -2.73279e+08 1903.24 -4.69634e+13 7.70915e+07 -837.338 3.72944e+13 3.94999e+07 14847.8 PRESSAVG: 102300 3.34269e+13 -2.73279e+08 1839.43 -4.69634e+13 7.70915e+07 -1279.93 3.72944e+13 3.94997e+07 13698.8 GPRESSAVG: 102300 3.34269e+13 -2.73279e+08 1840.27 -4.69634e+13 7.70915e+07 -1281.03 3.72944e+13 3.94997e+07 13699.7 ENERGY: 102300 7258.1687 12964.9878 5841.6823 104.1465 -31424.4911 99999999.9999 0.0000 0.0000 8288.4343 99999999.9999 295.9366 99999999.9999 99999999.9999 297.9563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102350 3.34269e+13 -2.73278e+08 1979.31 -4.69634e+13 7.70906e+07 -1904.61 3.72944e+13 3.94991e+07 13689.6 GPRESSURE: 102350 3.34269e+13 -2.73278e+08 2020.35 -4.69634e+13 7.70907e+07 -1938.75 3.72944e+13 3.94992e+07 13669.8 PRESSAVG: 102350 3.34269e+13 -2.73278e+08 1924.87 -4.69634e+13 7.70912e+07 -1422.31 3.72944e+13 3.94996e+07 14307.3 GPRESSAVG: 102350 3.34269e+13 -2.73278e+08 1921.98 -4.69634e+13 7.70912e+07 -1424.85 3.72944e+13 3.94996e+07 14299.5 ENERGY: 102350 7198.8462 12968.4455 5778.1732 88.2781 -31407.1080 99999999.9999 0.0000 0.0000 8336.7255 99999999.9999 297.6608 99999999.9999 99999999.9999 296.6571 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102400 3.34269e+13 -2.73278e+08 1993.22 -4.69634e+13 7.70916e+07 -1375.15 3.72944e+13 3.94987e+07 14431.1 GPRESSURE: 102400 3.34269e+13 -2.73278e+08 1986.74 -4.69634e+13 7.70916e+07 -1279.81 3.72944e+13 3.94988e+07 14418.1 PRESSAVG: 102400 3.34269e+13 -2.73279e+08 1880.24 -4.69634e+13 7.70918e+07 -1315.94 3.72944e+13 3.94994e+07 14496.6 GPRESSAVG: 102400 3.34269e+13 -2.73279e+08 1878.18 -4.69634e+13 7.70917e+07 -1310.77 3.72944e+13 3.94994e+07 14493.2 ENERGY: 102400 7222.0496 12897.4818 5823.8382 105.0576 -31414.6197 99999999.9999 0.0000 0.0000 8305.4226 99999999.9999 296.5431 99999999.9999 99999999.9999 296.8043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102450 3.34269e+13 -2.73279e+08 1520.41 -4.69634e+13 7.70922e+07 -1437.16 3.72944e+13 3.9499e+07 13480.1 GPRESSURE: 102450 3.34269e+13 -2.73279e+08 1575.88 -4.69634e+13 7.70922e+07 -1446.17 3.72944e+13 3.94989e+07 13501.9 PRESSAVG: 102450 3.34269e+13 -2.73279e+08 1852.29 -4.69634e+13 7.70917e+07 -1350.44 3.72944e+13 3.94997e+07 14093.2 GPRESSAVG: 102450 3.34269e+13 -2.73279e+08 1854.55 -4.69634e+13 7.70917e+07 -1353.72 3.72944e+13 3.94997e+07 14089.2 ENERGY: 102450 7172.2989 12973.2104 5829.2424 93.2864 -31419.9041 99999999.9999 0.0000 0.0000 8235.1134 99999999.9999 294.0327 99999999.9999 99999999.9999 295.7862 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102500 3.34269e+13 -2.73279e+08 2411.84 -4.69634e+13 7.70921e+07 -1601.15 3.72944e+13 3.94992e+07 14492.1 GPRESSURE: 102500 3.34269e+13 -2.73279e+08 2459.49 -4.69634e+13 7.70921e+07 -1574.95 3.72944e+13 3.94991e+07 14480.3 PRESSAVG: 102500 3.34269e+13 -2.73279e+08 1986.37 -4.69634e+13 7.70918e+07 -1175.42 3.72944e+13 3.9499e+07 14338.2 GPRESSAVG: 102500 3.34269e+13 -2.73279e+08 1991.19 -4.69634e+13 7.70918e+07 -1174.85 3.72944e+13 3.9499e+07 14335.2 TIMING: 102500 CPU: 3450.42, 0.0334452/step Wall: 3450.42, 0.0334452/step, 1.37962 hours remaining, 71372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102500 7189.3333 12949.5872 5877.0088 94.1716 -31464.3114 99999999.9999 0.0000 0.0000 8198.5292 99999999.9999 292.7265 99999999.9999 99999999.9999 295.5605 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102550 3.34269e+13 -2.73279e+08 2114.64 -4.69634e+13 7.70918e+07 -1044.06 3.72944e+13 3.9499e+07 13252.4 GPRESSURE: 102550 3.34269e+13 -2.73279e+08 2106.24 -4.69634e+13 7.70918e+07 -1051.34 3.72944e+13 3.9499e+07 13305.9 PRESSAVG: 102550 3.34269e+13 -2.73279e+08 2265.04 -4.69634e+13 7.70918e+07 -1354.46 3.72944e+13 3.94996e+07 14162.5 GPRESSAVG: 102550 3.34269e+13 -2.73279e+08 2262.13 -4.69634e+13 7.70918e+07 -1355.08 3.72944e+13 3.94995e+07 14160.4 ENERGY: 102550 7185.8124 12994.7754 5813.0414 85.4712 -31434.7148 99999999.9999 0.0000 0.0000 8260.1607 99999999.9999 294.9271 99999999.9999 99999999.9999 295.4886 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102600 3.34269e+13 -2.73279e+08 2095.88 -4.69634e+13 7.70905e+07 -1916.06 3.72944e+13 3.94985e+07 14533.2 GPRESSURE: 102600 3.34269e+13 -2.73279e+08 2130.85 -4.69634e+13 7.70906e+07 -1928.36 3.72944e+13 3.94986e+07 14484.7 PRESSAVG: 102600 3.34269e+13 -2.73278e+08 1962.9 -4.69634e+13 7.70914e+07 -1412.2 3.72944e+13 3.94995e+07 14235.7 GPRESSAVG: 102600 3.34269e+13 -2.73278e+08 1964.73 -4.69634e+13 7.70914e+07 -1406.77 3.72944e+13 3.94995e+07 14235.7 ENERGY: 102600 7115.1394 13066.2260 5834.1972 89.4502 -31434.8706 99999999.9999 0.0000 0.0000 8259.5531 99999999.9999 294.9054 99999999.9999 99999999.9999 296.1914 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102650 3.34269e+13 -2.73278e+08 1719.41 -4.69634e+13 7.7091e+07 -635.048 3.72944e+13 3.94977e+07 15365.8 GPRESSURE: 102650 3.34269e+13 -2.73278e+08 1690.68 -4.69634e+13 7.7091e+07 -592.3 3.72944e+13 3.94976e+07 15428.5 PRESSAVG: 102650 3.34269e+13 -2.73279e+08 1946.95 -4.69634e+13 7.70913e+07 -1210.65 3.72944e+13 3.94989e+07 14170.4 GPRESSAVG: 102650 3.34269e+13 -2.73279e+08 1946.52 -4.69634e+13 7.70913e+07 -1211.42 3.72944e+13 3.94989e+07 14164.2 ENERGY: 102650 7182.0616 12948.6592 5836.1833 90.7556 -31414.7154 99999999.9999 0.0000 0.0000 8348.2718 99999999.9999 298.0730 99999999.9999 99999999.9999 297.4188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102700 3.34269e+13 -2.7328e+08 1991.52 -4.69634e+13 7.70907e+07 -1559.88 3.72944e+13 3.9498e+07 13404.7 GPRESSURE: 102700 3.34269e+13 -2.7328e+08 1914.31 -4.69634e+13 7.70907e+07 -1550.93 3.72944e+13 3.9498e+07 13344.5 PRESSAVG: 102700 3.34269e+13 -2.73279e+08 1719.6 -4.69634e+13 7.70915e+07 -1190.73 3.72944e+13 3.94992e+07 14105.3 GPRESSAVG: 102700 3.34269e+13 -2.73279e+08 1715.9 -4.69634e+13 7.70915e+07 -1196.57 3.72944e+13 3.94992e+07 14102.5 ENERGY: 102700 7177.9443 12890.8183 5843.6265 81.4419 -31384.3155 99999999.9999 0.0000 0.0000 8317.8278 99999999.9999 296.9860 99999999.9999 99999999.9999 296.9567 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102750 3.34269e+13 -2.73278e+08 2159.77 -4.69634e+13 7.70919e+07 -1301.49 3.72944e+13 3.94996e+07 13970.5 GPRESSURE: 102750 3.34269e+13 -2.73278e+08 2125.39 -4.69634e+13 7.70918e+07 -1291.37 3.72944e+13 3.94997e+07 13977.5 PRESSAVG: 102750 3.34269e+13 -2.73278e+08 1892.03 -4.69634e+13 7.70914e+07 -1168.3 3.72944e+13 3.94993e+07 14327.3 GPRESSAVG: 102750 3.34269e+13 -2.73278e+08 1896.07 -4.69634e+13 7.70914e+07 -1161.22 3.72944e+13 3.94993e+07 14321.4 ENERGY: 102750 7178.4388 13052.1319 5829.2787 82.3582 -31380.8978 99999999.9999 0.0000 0.0000 8298.6946 99999999.9999 296.3029 99999999.9999 99999999.9999 296.6558 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102800 3.34269e+13 -2.73279e+08 1974.83 -4.69634e+13 7.70914e+07 -1368.72 3.72944e+13 3.95e+07 14592.1 GPRESSURE: 102800 3.34269e+13 -2.73279e+08 1926.24 -4.69634e+13 7.70914e+07 -1387.04 3.72944e+13 3.94999e+07 14631.6 PRESSAVG: 102800 3.34269e+13 -2.73278e+08 1887.43 -4.69634e+13 7.70915e+07 -1249.37 3.72944e+13 3.94995e+07 14437.7 GPRESSAVG: 102800 3.34269e+13 -2.73278e+08 1888.42 -4.69634e+13 7.70915e+07 -1252.29 3.72944e+13 3.94995e+07 14434.7 ENERGY: 102800 7220.1425 12970.9425 5824.2779 94.5402 -31377.1218 99999999.9999 0.0000 0.0000 8299.8475 99999999.9999 296.3441 99999999.9999 99999999.9999 296.5829 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102850 3.34269e+13 -2.73279e+08 1946.08 -4.69634e+13 7.70916e+07 -1078.99 3.72944e+13 3.94991e+07 14343.5 GPRESSURE: 102850 3.34269e+13 -2.73279e+08 1855.39 -4.69634e+13 7.70917e+07 -1048.74 3.72944e+13 3.94991e+07 14322 PRESSAVG: 102850 3.34269e+13 -2.73279e+08 2028.3 -4.69634e+13 7.70915e+07 -1448.68 3.72944e+13 3.94999e+07 14471.5 GPRESSAVG: 102850 3.34269e+13 -2.73279e+08 2021.94 -4.69634e+13 7.70915e+07 -1450.67 3.72944e+13 3.94999e+07 14471.4 ENERGY: 102850 7185.6758 12961.1960 5826.7647 95.0027 -31396.9349 99999999.9999 0.0000 0.0000 8360.0536 99999999.9999 298.4937 99999999.9999 99999999.9999 297.7516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102900 3.34269e+13 -2.73278e+08 1979.92 -4.69634e+13 7.70917e+07 -975.24 3.72944e+13 3.95014e+07 14767 GPRESSURE: 102900 3.34269e+13 -2.73278e+08 2032.99 -4.69634e+13 7.70916e+07 -994.465 3.72944e+13 3.95015e+07 14775.4 PRESSAVG: 102900 3.34269e+13 -2.73278e+08 1937.39 -4.69634e+13 7.70915e+07 -1080.4 3.72944e+13 3.94996e+07 14391.5 GPRESSAVG: 102900 3.34269e+13 -2.73278e+08 1941.34 -4.69634e+13 7.70915e+07 -1081.1 3.72944e+13 3.94996e+07 14382.4 ENERGY: 102900 7151.8135 12921.5855 5824.3514 89.9171 -31411.7589 99999999.9999 0.0000 0.0000 8401.6084 99999999.9999 299.9774 99999999.9999 99999999.9999 297.4458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 102950 3.34269e+13 -2.73279e+08 1839.63 -4.69634e+13 7.70911e+07 -442.545 3.72944e+13 3.94989e+07 13885.9 GPRESSURE: 102950 3.34269e+13 -2.73279e+08 1747.29 -4.69634e+13 7.7091e+07 -462.96 3.72944e+13 3.94988e+07 13904.1 PRESSAVG: 102950 3.34269e+13 -2.73279e+08 2318.19 -4.69634e+13 7.70916e+07 -1234.45 3.72944e+13 3.94993e+07 14427.3 GPRESSAVG: 102950 3.34269e+13 -2.73279e+08 2313.61 -4.69634e+13 7.70916e+07 -1233.37 3.72944e+13 3.94993e+07 14424.4 ENERGY: 102950 7213.8356 12975.9668 5802.8185 84.0941 -31427.7375 99999999.9999 0.0000 0.0000 8338.5577 99999999.9999 297.7262 99999999.9999 99999999.9999 298.0215 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103000 3.34269e+13 -2.73278e+08 656.68 -4.69634e+13 7.7092e+07 -1394.37 3.72944e+13 3.94992e+07 12757.6 GPRESSURE: 103000 3.34269e+13 -2.73278e+08 694.706 -4.69634e+13 7.7092e+07 -1352.52 3.72944e+13 3.94992e+07 12810.5 PRESSAVG: 103000 3.34269e+13 -2.73279e+08 1754.17 -4.69634e+13 7.70916e+07 -1538.15 3.72944e+13 3.94996e+07 13952.9 GPRESSAVG: 103000 3.34269e+13 -2.73279e+08 1754.73 -4.69634e+13 7.70916e+07 -1539.06 3.72944e+13 3.94996e+07 13951.1 TIMING: 103000 CPU: 3467.18, 0.0335094/step Wall: 3467.18, 0.0335094/step, 1.37761 hours remaining, 71466 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103000 7271.9473 12957.8875 5827.3768 81.5553 -31410.5891 99999999.9999 0.0000 0.0000 8377.8613 99999999.9999 299.1295 99999999.9999 99999999.9999 298.7186 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103050 3.34269e+13 -2.73278e+08 2221.95 -4.69634e+13 7.70926e+07 -1892.12 3.72944e+13 3.94994e+07 15263.4 GPRESSURE: 103050 3.34269e+13 -2.73278e+08 2237.35 -4.69634e+13 7.70926e+07 -1806.11 3.72944e+13 3.94995e+07 15281.7 PRESSAVG: 103050 3.34269e+13 -2.73279e+08 1785.26 -4.69634e+13 7.70918e+07 -1300.21 3.72944e+13 3.94991e+07 14505.7 GPRESSAVG: 103050 3.34269e+13 -2.73279e+08 1787.69 -4.69634e+13 7.70918e+07 -1298.05 3.72944e+13 3.94991e+07 14504.5 ENERGY: 103050 7254.2184 12998.1268 5784.7557 104.4774 -31393.7860 99999999.9999 0.0000 0.0000 8323.6105 99999999.9999 297.1925 99999999.9999 99999999.9999 299.1788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103100 3.34269e+13 -2.73278e+08 2123.74 -4.69634e+13 7.70918e+07 -1529.83 3.72944e+13 3.94991e+07 13777.8 GPRESSURE: 103100 3.34269e+13 -2.73278e+08 2105.25 -4.69634e+13 7.70918e+07 -1568.93 3.72944e+13 3.94991e+07 13809.5 PRESSAVG: 103100 3.34269e+13 -2.73279e+08 2006.3 -4.69634e+13 7.70913e+07 -1388.59 3.72944e+13 3.94988e+07 13800.2 GPRESSAVG: 103100 3.34269e+13 -2.73279e+08 2011.11 -4.69634e+13 7.70913e+07 -1390.23 3.72944e+13 3.94988e+07 13794.1 ENERGY: 103100 7171.7097 12974.4676 5838.0500 99.3332 -31416.2025 99999999.9999 0.0000 0.0000 8331.4414 99999999.9999 297.4721 99999999.9999 99999999.9999 299.1382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103150 3.34269e+13 -2.73278e+08 2126.83 -4.69634e+13 7.70908e+07 -1536.53 3.72944e+13 3.94982e+07 13960.3 GPRESSURE: 103150 3.34269e+13 -2.73278e+08 2174.03 -4.69634e+13 7.70908e+07 -1557.62 3.72944e+13 3.94981e+07 13951.7 PRESSAVG: 103150 3.34269e+13 -2.73279e+08 1827.52 -4.69634e+13 7.70914e+07 -1270.86 3.72944e+13 3.95e+07 14317.5 GPRESSAVG: 103150 3.34269e+13 -2.73279e+08 1824.1 -4.69634e+13 7.70914e+07 -1277.65 3.72944e+13 3.95e+07 14316.5 ENERGY: 103150 7225.9109 12947.3530 5871.2745 91.5966 -31453.0979 99999999.9999 0.0000 0.0000 8387.5077 99999999.9999 299.4740 99999999.9999 99999999.9999 298.3932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103200 3.34269e+13 -2.73279e+08 1864.93 -4.69634e+13 7.70912e+07 -853.152 3.72944e+13 3.94979e+07 14239.8 GPRESSURE: 103200 3.34269e+13 -2.73279e+08 1944.58 -4.69634e+13 7.70912e+07 -877.825 3.72944e+13 3.9498e+07 14233.1 PRESSAVG: 103200 3.34269e+13 -2.73278e+08 2014.35 -4.69634e+13 7.70915e+07 -1254.21 3.72944e+13 3.94988e+07 14258.4 GPRESSAVG: 103200 3.34269e+13 -2.73278e+08 2016.16 -4.69634e+13 7.70915e+07 -1251.6 3.72944e+13 3.94988e+07 14250.6 ENERGY: 103200 7203.6033 13042.9542 5842.9723 88.4176 -31430.8068 99999999.9999 0.0000 0.0000 8376.5975 99999999.9999 299.0844 99999999.9999 99999999.9999 298.8529 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103250 3.34269e+13 -2.73279e+08 1544.55 -4.69634e+13 7.70913e+07 -2087.27 3.72944e+13 3.95006e+07 14080.9 GPRESSURE: 103250 3.34269e+13 -2.73279e+08 1574 -4.69634e+13 7.70913e+07 -2070.18 3.72944e+13 3.95005e+07 14085.3 PRESSAVG: 103250 3.34269e+13 -2.73279e+08 1666.26 -4.69634e+13 7.70915e+07 -1331.44 3.72944e+13 3.94986e+07 14110.8 GPRESSAVG: 103250 3.34269e+13 -2.73279e+08 1666.89 -4.69634e+13 7.70915e+07 -1327.96 3.72944e+13 3.94986e+07 14111.5 ENERGY: 103250 7207.3917 12987.4226 5792.6952 90.3425 -31424.2445 99999999.9999 0.0000 0.0000 8459.4067 99999999.9999 302.0411 99999999.9999 99999999.9999 299.8952 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103300 3.34269e+13 -2.73279e+08 1490.14 -4.69634e+13 7.70922e+07 -1405.12 3.72944e+13 3.94998e+07 13751.2 GPRESSURE: 103300 3.34269e+13 -2.73279e+08 1513.37 -4.69634e+13 7.70922e+07 -1453.73 3.72944e+13 3.94997e+07 13815.6 PRESSAVG: 103300 3.34269e+13 -2.73279e+08 1979.41 -4.69634e+13 7.70914e+07 -1158.59 3.72944e+13 3.94994e+07 14352.3 GPRESSAVG: 103300 3.34269e+13 -2.73279e+08 1977.04 -4.69634e+13 7.70914e+07 -1160.31 3.72944e+13 3.94994e+07 14349.4 ENERGY: 103300 7202.6935 13022.7454 5845.1465 87.1221 -31425.5520 99999999.9999 0.0000 0.0000 8401.8403 99999999.9999 299.9857 99999999.9999 99999999.9999 298.7895 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103350 3.34269e+13 -2.7328e+08 2170.47 -4.69634e+13 7.70909e+07 -1785.6 3.72944e+13 3.94999e+07 13949.6 GPRESSURE: 103350 3.34269e+13 -2.7328e+08 2168.15 -4.69634e+13 7.7091e+07 -1732.37 3.72944e+13 3.95e+07 13874.4 PRESSAVG: 103350 3.34269e+13 -2.73278e+08 1648.88 -4.69634e+13 7.70914e+07 -1258.31 3.72944e+13 3.9499e+07 14149.4 GPRESSAVG: 103350 3.34269e+13 -2.73278e+08 1648.56 -4.69634e+13 7.70914e+07 -1260.23 3.72944e+13 3.9499e+07 14144.7 ENERGY: 103350 7122.4275 12962.4034 5837.6955 88.2856 -31418.3072 99999999.9999 0.0000 0.0000 8436.0768 99999999.9999 301.2081 99999999.9999 99999999.9999 297.9206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103400 3.34269e+13 -2.73278e+08 1483.42 -4.69634e+13 7.70915e+07 -809.764 3.72944e+13 3.94996e+07 14499.3 GPRESSURE: 103400 3.34269e+13 -2.73278e+08 1527.35 -4.69634e+13 7.70915e+07 -902.797 3.72944e+13 3.94996e+07 14479.6 PRESSAVG: 103400 3.34269e+13 -2.73279e+08 1948.29 -4.69634e+13 7.70913e+07 -1416.6 3.72944e+13 3.94996e+07 14512.6 GPRESSAVG: 103400 3.34269e+13 -2.73279e+08 1950.07 -4.69634e+13 7.70913e+07 -1416.86 3.72944e+13 3.94996e+07 14509.4 ENERGY: 103400 7203.0950 13051.4174 5800.1819 89.3896 -31433.9866 99999999.9999 0.0000 0.0000 8369.3671 99999999.9999 298.8262 99999999.9999 99999999.9999 298.8397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103450 3.34269e+13 -2.73278e+08 1716.12 -4.69634e+13 7.70911e+07 -1065.81 3.72944e+13 3.94995e+07 14105.8 GPRESSURE: 103450 3.34269e+13 -2.73278e+08 1741.53 -4.69634e+13 7.70912e+07 -1076.95 3.72944e+13 3.94995e+07 14053.1 PRESSAVG: 103450 3.34269e+13 -2.73278e+08 1744.13 -4.69634e+13 7.70914e+07 -1137.5 3.72944e+13 3.94997e+07 14568.7 GPRESSAVG: 103450 3.34269e+13 -2.73278e+08 1743.52 -4.69634e+13 7.70914e+07 -1130.54 3.72944e+13 3.94997e+07 14564.7 ENERGY: 103450 7237.3169 12957.3180 5853.5028 91.1958 -31417.5559 99999999.9999 0.0000 0.0000 8358.6274 99999999.9999 298.4428 99999999.9999 99999999.9999 298.7344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103500 3.34269e+13 -2.73279e+08 2341.55 -4.69634e+13 7.70916e+07 -1206.51 3.72944e+13 3.94989e+07 13990.4 GPRESSURE: 103500 3.34269e+13 -2.73279e+08 2304.22 -4.69634e+13 7.70916e+07 -1171.99 3.72944e+13 3.94989e+07 13984 PRESSAVG: 103500 3.34269e+13 -2.73279e+08 2245.9 -4.69634e+13 7.70912e+07 -1515.69 3.72944e+13 3.94992e+07 14400.3 GPRESSAVG: 103500 3.34269e+13 -2.73279e+08 2245.76 -4.69634e+13 7.70912e+07 -1518.51 3.72944e+13 3.94992e+07 14393.3 TIMING: 103500 CPU: 3487.66, 0.0409611/step Wall: 3487.66, 0.0409611/step, 1.67827 hours remaining, 71355 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103500 7191.3973 12984.0164 5886.1347 88.5095 -31415.6336 99999999.9999 0.0000 0.0000 8315.8055 99999999.9999 296.9138 99999999.9999 99999999.9999 298.6236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103550 3.34269e+13 -2.73279e+08 1828.34 -4.69634e+13 7.7092e+07 -702.324 3.72944e+13 3.94999e+07 14603.3 GPRESSURE: 103550 3.34269e+13 -2.73279e+08 1870.83 -4.69634e+13 7.7092e+07 -685.609 3.72944e+13 3.95e+07 14646.5 PRESSAVG: 103550 3.34269e+13 -2.73279e+08 1907.33 -4.69634e+13 7.70918e+07 -1341.69 3.72944e+13 3.94993e+07 14523.7 GPRESSAVG: 103550 3.34269e+13 -2.73279e+08 1907.85 -4.69634e+13 7.70918e+07 -1340.17 3.72944e+13 3.94993e+07 14521.9 ENERGY: 103550 7167.0760 13052.8546 5843.0546 88.9001 -31449.5321 99999999.9999 0.0000 0.0000 8359.6703 99999999.9999 298.4800 99999999.9999 99999999.9999 298.0411 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103600 3.34269e+13 -2.73279e+08 2046.59 -4.69634e+13 7.70916e+07 -1130.98 3.72944e+13 3.9499e+07 15560.8 GPRESSURE: 103600 3.34269e+13 -2.73279e+08 2013.24 -4.69634e+13 7.70917e+07 -1130.67 3.72944e+13 3.94988e+07 15511.8 PRESSAVG: 103600 3.34269e+13 -2.73279e+08 1830.03 -4.69634e+13 7.70916e+07 -899.39 3.72944e+13 3.94995e+07 14326.5 GPRESSAVG: 103600 3.34269e+13 -2.73278e+08 1825.17 -4.69634e+13 7.70916e+07 -897.787 3.72944e+13 3.94995e+07 14321.5 ENERGY: 103600 7239.3717 12946.5026 5885.5580 89.2634 -31431.5916 99999999.9999 0.0000 0.0000 8334.2704 99999999.9999 297.5731 99999999.9999 99999999.9999 298.0440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103650 3.34269e+13 -2.73279e+08 1100.96 -4.69634e+13 7.70923e+07 -234.038 3.72944e+13 3.95e+07 13961.6 GPRESSURE: 103650 3.34269e+13 -2.73279e+08 1102.4 -4.69634e+13 7.70923e+07 -231.722 3.72944e+13 3.94999e+07 13971.7 PRESSAVG: 103650 3.34269e+13 -2.73279e+08 1819.85 -4.69634e+13 7.70918e+07 -1190.49 3.72944e+13 3.94994e+07 14074.5 GPRESSAVG: 103650 3.34269e+13 -2.73279e+08 1821.66 -4.69634e+13 7.70918e+07 -1194.7 3.72944e+13 3.94994e+07 14071.6 ENERGY: 103650 7212.5431 13102.2878 5856.5942 91.3063 -31421.9753 99999999.9999 0.0000 0.0000 8319.7527 99999999.9999 297.0548 99999999.9999 99999999.9999 299.7387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103700 3.34269e+13 -2.73279e+08 1720.27 -4.69634e+13 7.7091e+07 -1991.17 3.72944e+13 3.94996e+07 13719.5 GPRESSURE: 103700 3.34269e+13 -2.73279e+08 1686.11 -4.69634e+13 7.70909e+07 -1929.14 3.72944e+13 3.94996e+07 13721.4 PRESSAVG: 103700 3.34269e+13 -2.73279e+08 1685.93 -4.69634e+13 7.70914e+07 -1270.43 3.72944e+13 3.94991e+07 14260.1 GPRESSAVG: 103700 3.34269e+13 -2.73279e+08 1684.59 -4.69634e+13 7.70914e+07 -1266.66 3.72944e+13 3.94991e+07 14258.1 ENERGY: 103700 7238.8203 13078.1890 5855.7106 96.6100 -31401.3916 99999999.9999 0.0000 0.0000 8326.0071 99999999.9999 297.2781 99999999.9999 99999999.9999 300.4310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103750 3.34269e+13 -2.73278e+08 1376.89 -4.69634e+13 7.70914e+07 -637.601 3.72944e+13 3.94979e+07 13930.8 GPRESSURE: 103750 3.34269e+13 -2.73278e+08 1442.48 -4.69634e+13 7.70914e+07 -618.525 3.72944e+13 3.94978e+07 13886.8 PRESSAVG: 103750 3.34269e+13 -2.73278e+08 1705.26 -4.69634e+13 7.70914e+07 -1468.82 3.72944e+13 3.94991e+07 14378.7 GPRESSAVG: 103750 3.34269e+13 -2.73278e+08 1707.06 -4.69634e+13 7.70914e+07 -1466.49 3.72944e+13 3.94991e+07 14373.7 ENERGY: 103750 7213.6050 12990.0235 5881.2073 93.4915 -31414.2941 99999999.9999 0.0000 0.0000 8400.3406 99999999.9999 299.9321 99999999.9999 99999999.9999 299.9387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103800 3.34269e+13 -2.73279e+08 1968.46 -4.69634e+13 7.70908e+07 -837.679 3.72944e+13 3.94989e+07 14722.5 GPRESSURE: 103800 3.34269e+13 -2.73279e+08 1923.46 -4.69634e+13 7.70909e+07 -825.097 3.72944e+13 3.94989e+07 14708.8 PRESSAVG: 103800 3.34269e+13 -2.73279e+08 1945.11 -4.69634e+13 7.70919e+07 -1046.01 3.72944e+13 3.94994e+07 14024.4 GPRESSAVG: 103800 3.34269e+13 -2.73279e+08 1945.22 -4.69634e+13 7.70919e+07 -1050.52 3.72944e+13 3.94994e+07 14016 ENERGY: 103800 7234.8702 12997.5810 5809.6868 78.2831 -31430.0152 99999999.9999 0.0000 0.0000 8441.7282 99999999.9999 301.4099 99999999.9999 99999999.9999 299.1721 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103850 3.34269e+13 -2.73279e+08 2493.33 -4.69634e+13 7.70919e+07 -1625.93 3.72944e+13 3.94994e+07 14460.9 GPRESSURE: 103850 3.34269e+13 -2.73279e+08 2446.37 -4.69634e+13 7.70919e+07 -1617.41 3.72944e+13 3.94995e+07 14514.5 PRESSAVG: 103850 3.34269e+13 -2.73279e+08 2142.06 -4.69634e+13 7.70919e+07 -1343.37 3.72944e+13 3.94994e+07 14544 GPRESSAVG: 103850 3.34269e+13 -2.73279e+08 2138.4 -4.69634e+13 7.70919e+07 -1341.1 3.72944e+13 3.94994e+07 14541.8 ENERGY: 103850 7169.5906 13064.9248 5840.6294 91.3595 -31440.6907 99999999.9999 0.0000 0.0000 8388.6758 99999999.9999 299.5157 99999999.9999 99999999.9999 299.5477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103900 3.34269e+13 -2.73278e+08 2124.44 -4.69634e+13 7.70911e+07 -1315.32 3.72944e+13 3.9499e+07 13515.3 GPRESSURE: 103900 3.34269e+13 -2.73278e+08 2104.99 -4.69634e+13 7.7091e+07 -1320.89 3.72944e+13 3.94991e+07 13531.9 PRESSAVG: 103900 3.34269e+13 -2.73278e+08 1916.75 -4.69634e+13 7.70918e+07 -1304.69 3.72944e+13 3.94994e+07 13970.3 GPRESSAVG: 103900 3.34269e+13 -2.73278e+08 1919.98 -4.69634e+13 7.70918e+07 -1305.46 3.72944e+13 3.94994e+07 13968.3 ENERGY: 103900 7240.1375 13110.7534 5814.0326 92.6603 -31460.1380 99999999.9999 0.0000 0.0000 8372.5034 99999999.9999 298.9382 99999999.9999 99999999.9999 300.3860 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 103950 3.34269e+13 -2.73279e+08 1501.26 -4.69634e+13 7.70914e+07 -1027.7 3.72944e+13 3.94992e+07 13532.6 GPRESSURE: 103950 3.34269e+13 -2.73279e+08 1456.65 -4.69634e+13 7.70914e+07 -1038.68 3.72944e+13 3.94991e+07 13554.1 PRESSAVG: 103950 3.34269e+13 -2.73279e+08 1894.8 -4.69634e+13 7.70914e+07 -1232.9 3.72944e+13 3.94995e+07 14303.6 GPRESSAVG: 103950 3.34269e+13 -2.73279e+08 1890.87 -4.69634e+13 7.70914e+07 -1235.31 3.72944e+13 3.94995e+07 14296.4 ENERGY: 103950 7194.3250 13153.7121 5827.8036 89.7334 -31442.3298 99999999.9999 0.0000 0.0000 8362.3330 99999999.9999 298.5751 99999999.9999 99999999.9999 301.3436 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104000 3.34269e+13 -2.73279e+08 2053.82 -4.69634e+13 7.70914e+07 -1637.32 3.72944e+13 3.94999e+07 14136.8 GPRESSURE: 104000 3.34269e+13 -2.73279e+08 2018.04 -4.69634e+13 7.70914e+07 -1651.58 3.72944e+13 3.94999e+07 14215.1 PRESSAVG: 104000 3.34269e+13 -2.73279e+08 1848.53 -4.69634e+13 7.7091e+07 -1258.42 3.72944e+13 3.94991e+07 14115.3 GPRESSAVG: 104000 3.34269e+13 -2.73279e+08 1844.88 -4.69634e+13 7.7091e+07 -1257.04 3.72944e+13 3.94991e+07 14113.8 TIMING: 104000 CPU: 3504.42, 0.0335239/step Wall: 3504.42, 0.0335239/step, 1.36889 hours remaining, 71401 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 7218.5501 13020.0657 5803.4801 99.7549 -31424.9792 99999999.9999 0.0000 0.0000 8480.2278 99999999.9999 302.7845 99999999.9999 99999999.9999 299.7858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 PRESSURE: 104050 3.34269e+13 -2.73279e+08 1604.91 -4.69634e+13 7.7092e+07 -1884.12 3.72944e+13 3.94991e+07 13491.3 GPRESSURE: 104050 3.34269e+13 -2.73279e+08 1643.78 -4.69634e+13 7.70919e+07 -1878.43 3.72944e+13 3.9499e+07 13569.1 PRESSAVG: 104050 3.34269e+13 -2.73279e+08 1840.75 -4.69634e+13 7.70917e+07 -1368.01 3.72944e+13 3.94992e+07 14345.5 GPRESSAVG: 104050 3.34269e+13 -2.73279e+08 1844.5 -4.69634e+13 7.70917e+07 -1370.88 3.72944e+13 3.94992e+07 14343.5 ENERGY: 104050 7172.2970 13025.2561 5847.9349 90.5492 -31439.8975 99999999.9999 0.0000 0.0000 8434.9405 99999999.9999 301.1675 99999999.9999 99999999.9999 300.3276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104100 3.34269e+13 -2.7328e+08 2526.88 -4.69634e+13 7.70922e+07 -2105.36 3.72944e+13 3.94985e+07 14238.3 GPRESSURE: 104100 3.34269e+13 -2.7328e+08 2502.73 -4.69634e+13 7.70921e+07 -2172.15 3.72944e+13 3.94984e+07 14226.2 PRESSAVG: 104100 3.34269e+13 -2.73278e+08 2050.97 -4.69634e+13 7.70916e+07 -1416.97 3.72944e+13 3.9499e+07 14225.3 GPRESSAVG: 104100 3.34269e+13 -2.73278e+08 2044.15 -4.69634e+13 7.70916e+07 -1413.02 3.72944e+13 3.9499e+07 14223.7 ENERGY: 104100 7248.4816 13062.3445 5841.2993 102.3362 -31435.4264 99999999.9999 0.0000 0.0000 8333.2604 99999999.9999 297.5371 99999999.9999 99999999.9999 299.1407 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104150 3.34269e+13 -2.73279e+08 2002.96 -4.69634e+13 7.70928e+07 -1129.95 3.72944e+13 3.94988e+07 13931.7 GPRESSURE: 104150 3.34269e+13 -2.73279e+08 2033.3 -4.69634e+13 7.70927e+07 -1130.83 3.72944e+13 3.94988e+07 13965.5 PRESSAVG: 104150 3.34269e+13 -2.73279e+08 1824.98 -4.69634e+13 7.70916e+07 -1144.97 3.72944e+13 3.94995e+07 14115.8 GPRESSAVG: 104150 3.34269e+13 -2.73279e+08 1832.68 -4.69634e+13 7.70916e+07 -1146 3.72944e+13 3.94996e+07 14105.5 ENERGY: 104150 7189.0788 13030.4535 5809.6626 104.9984 -31415.8652 99999999.9999 0.0000 0.0000 8425.6757 99999999.9999 300.8367 99999999.9999 99999999.9999 301.3419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104200 3.34269e+13 -2.73279e+08 2222.46 -4.69634e+13 7.70907e+07 -894.434 3.72944e+13 3.94993e+07 14645.4 GPRESSURE: 104200 3.34269e+13 -2.73279e+08 2201.11 -4.69634e+13 7.70907e+07 -961.072 3.72944e+13 3.94992e+07 14703.6 PRESSAVG: 104200 3.34269e+13 -2.73279e+08 2232.94 -4.69634e+13 7.70918e+07 -1155.4 3.72944e+13 3.94995e+07 14622 GPRESSAVG: 104200 3.34269e+13 -2.73279e+08 2231.47 -4.69634e+13 7.70918e+07 -1157.06 3.72944e+13 3.94995e+07 14621.9 ENERGY: 104200 7198.3259 12998.5820 5821.1594 93.6341 -31393.8201 99999999.9999 0.0000 0.0000 8470.5796 99999999.9999 302.4400 99999999.9999 99999999.9999 299.9203 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104250 3.34269e+13 -2.73279e+08 1914.29 -4.69634e+13 7.70901e+07 -816.395 3.72944e+13 3.94998e+07 14003.2 GPRESSURE: 104250 3.34269e+13 -2.73279e+08 1909.42 -4.69634e+13 7.70901e+07 -876.221 3.72944e+13 3.94998e+07 14064.1 PRESSAVG: 104250 3.34269e+13 -2.73279e+08 1846.51 -4.69634e+13 7.70913e+07 -1040.38 3.72944e+13 3.94992e+07 14218.3 GPRESSAVG: 104250 3.34269e+13 -2.73279e+08 1845.73 -4.69634e+13 7.70913e+07 -1040.81 3.72944e+13 3.94992e+07 14218.1 ENERGY: 104250 7198.8995 13055.3634 5801.3011 82.0767 -31427.8621 99999999.9999 0.0000 0.0000 8510.0021 99999999.9999 303.8476 99999999.9999 99999999.9999 301.5157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104300 3.34269e+13 -2.73278e+08 2432.87 -4.69634e+13 7.70903e+07 -1657.12 3.72944e+13 3.94995e+07 14685.4 GPRESSURE: 104300 3.34269e+13 -2.73278e+08 2404.83 -4.69634e+13 7.70904e+07 -1666.46 3.72944e+13 3.94995e+07 14558.1 PRESSAVG: 104300 3.34269e+13 -2.73278e+08 1938.48 -4.69634e+13 7.70914e+07 -1488.32 3.72944e+13 3.94993e+07 14291 GPRESSAVG: 104300 3.34269e+13 -2.73278e+08 1934.14 -4.69634e+13 7.70914e+07 -1491.03 3.72944e+13 3.94993e+07 14281.5 ENERGY: 104300 7207.1568 13055.4162 5810.2633 91.7224 -31399.7952 99999999.9999 0.0000 0.0000 8465.6451 99999999.9999 302.2638 99999999.9999 99999999.9999 302.5654 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104350 3.34269e+13 -2.73279e+08 1651.4 -4.69634e+13 7.70918e+07 -924.8 3.72944e+13 3.94999e+07 13933.9 GPRESSURE: 104350 3.34269e+13 -2.73279e+08 1622.43 -4.69634e+13 7.70917e+07 -937.892 3.72944e+13 3.95e+07 13986.3 PRESSAVG: 104350 3.34269e+13 -2.73278e+08 1896.91 -4.69634e+13 7.70914e+07 -1343.21 3.72944e+13 3.94991e+07 14402.9 GPRESSAVG: 104350 3.34269e+13 -2.73278e+08 1898.64 -4.69634e+13 7.70914e+07 -1342.36 3.72944e+13 3.94991e+07 14403.1 ENERGY: 104350 7203.6191 13082.4236 5839.8222 95.8330 -31416.5814 99999999.9999 0.0000 0.0000 8439.4215 99999999.9999 301.3275 99999999.9999 99999999.9999 302.8997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3543.89 LOAD: AVG 2.99718 MAX 3.21404 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.969947 LDB: TIME 3543.89 LOAD: AVG 2.99718 MAX 3.05567 PROXIES: TOTAL 466 MAXPE 14 MAXPATCH 8 Refine 0.969947 PRESSURE: 104400 3.34269e+13 -2.73278e+08 1718.62 -4.69634e+13 7.70913e+07 -1387.52 3.72944e+13 3.94994e+07 12980.2 GPRESSURE: 104400 3.34269e+13 -2.73278e+08 1765.59 -4.69634e+13 7.70914e+07 -1415.81 3.72944e+13 3.94994e+07 13005.7 PRESSAVG: 104400 3.34269e+13 -2.73278e+08 1745.75 -4.69634e+13 7.70915e+07 -1094.1 3.72944e+13 3.94996e+07 14144.2 GPRESSAVG: 104400 3.34269e+13 -2.73278e+08 1745.62 -4.69634e+13 7.70915e+07 -1090.31 3.72944e+13 3.94996e+07 14144.4 ENERGY: 104400 7221.3248 13007.7404 5819.1320 94.2979 -31422.9110 99999999.9999 0.0000 0.0000 8497.9659 99999999.9999 303.4178 99999999.9999 99999999.9999 302.1573 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104450 3.34269e+13 -2.73278e+08 2089.32 -4.69634e+13 7.70924e+07 -1306.06 3.72944e+13 3.94987e+07 13950.6 GPRESSURE: 104450 3.34269e+13 -2.73278e+08 2100.08 -4.69634e+13 7.70924e+07 -1321.49 3.72944e+13 3.94987e+07 13952 PRESSAVG: 104450 3.34269e+13 -2.73279e+08 2096.21 -4.69634e+13 7.70918e+07 -1282.43 3.72944e+13 3.94995e+07 13989.9 GPRESSAVG: 104450 3.34269e+13 -2.73279e+08 2094.87 -4.69634e+13 7.70918e+07 -1287.26 3.72944e+13 3.94995e+07 13986.6 ENERGY: 104450 7201.6331 13102.5350 5772.8371 92.2735 -31456.3321 99999999.9999 0.0000 0.0000 8489.4799 99999999.9999 303.1148 99999999.9999 99999999.9999 302.0295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104500 3.34269e+13 -2.73278e+08 2205.39 -4.69634e+13 7.70908e+07 -1511.36 3.72944e+13 3.94982e+07 14468.1 GPRESSURE: 104500 3.34269e+13 -2.73278e+08 2193.08 -4.69634e+13 7.70908e+07 -1487.94 3.72944e+13 3.94983e+07 14402.6 PRESSAVG: 104500 3.34269e+13 -2.73279e+08 1776.9 -4.69634e+13 7.70914e+07 -1228.3 3.72944e+13 3.94993e+07 14384.6 GPRESSAVG: 104500 3.34269e+13 -2.73279e+08 1779.7 -4.69634e+13 7.70914e+07 -1223.73 3.72944e+13 3.94993e+07 14378.1 TIMING: 104500 CPU: 3521.23, 0.0336257/step Wall: 3521.23, 0.0336257/step, 1.36838 hours remaining, 71385 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104500 7182.8166 13174.8005 5813.7816 94.7749 -31422.0108 99999999.9999 0.0000 0.0000 8422.4879 99999999.9999 300.7229 99999999.9999 99999999.9999 302.2248 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104550 3.34269e+13 -2.73279e+08 1976.69 -4.69634e+13 7.7091e+07 -1154.65 3.72944e+13 3.94996e+07 13286.5 GPRESSURE: 104550 3.34269e+13 -2.73279e+08 1963.1 -4.69634e+13 7.70909e+07 -1204.05 3.72944e+13 3.94995e+07 13325.2 PRESSAVG: 104550 3.34269e+13 -2.73279e+08 1976.55 -4.69634e+13 7.70912e+07 -1243.77 3.72944e+13 3.94994e+07 14471.9 GPRESSAVG: 104550 3.34269e+13 -2.73279e+08 1972.47 -4.69634e+13 7.70912e+07 -1246.1 3.72944e+13 3.94994e+07 14474.5 ENERGY: 104550 7163.7094 13099.1522 5778.4655 89.5905 -31431.7898 99999999.9999 0.0000 0.0000 8541.3093 99999999.9999 304.9654 99999999.9999 99999999.9999 302.6524 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104600 3.34269e+13 -2.73279e+08 1980.39 -4.69634e+13 7.7091e+07 -789.796 3.72944e+13 3.95003e+07 15412.3 GPRESSURE: 104600 3.34269e+13 -2.73279e+08 1997.75 -4.69634e+13 7.7091e+07 -808.198 3.72944e+13 3.95004e+07 15390.9 PRESSAVG: 104600 3.34269e+13 -2.73279e+08 1874.58 -4.69634e+13 7.70914e+07 -1235.48 3.72944e+13 3.9499e+07 14455.1 GPRESSAVG: 104600 3.34269e+13 -2.73279e+08 1879.92 -4.69634e+13 7.70914e+07 -1235.36 3.72944e+13 3.9499e+07 14448 ENERGY: 104600 7146.7425 13074.6034 5848.8756 93.6860 -31401.7880 99999999.9999 0.0000 0.0000 8466.6707 99999999.9999 302.3004 99999999.9999 99999999.9999 303.0684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104650 3.34269e+13 -2.73279e+08 1907.51 -4.69634e+13 7.70919e+07 -1566.19 3.72944e+13 3.95001e+07 14541.2 GPRESSURE: 104650 3.34269e+13 -2.73279e+08 1891.13 -4.69634e+13 7.70919e+07 -1586.31 3.72944e+13 3.95e+07 14574.8 PRESSAVG: 104650 3.34269e+13 -2.73279e+08 2030.5 -4.69634e+13 7.70914e+07 -1191.15 3.72944e+13 3.94996e+07 14253.9 GPRESSAVG: 104650 3.34269e+13 -2.73279e+08 2029.23 -4.69634e+13 7.70914e+07 -1190.04 3.72944e+13 3.94996e+07 14250.9 ENERGY: 104650 7217.3890 13054.5354 5799.9382 92.2191 -31406.3116 99999999.9999 0.0000 0.0000 8520.8716 99999999.9999 304.2357 99999999.9999 99999999.9999 302.7630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104700 3.34269e+13 -2.73278e+08 1800.46 -4.69634e+13 7.70914e+07 -1535.83 3.72944e+13 3.95002e+07 14495.9 GPRESSURE: 104700 3.34269e+13 -2.73278e+08 1820.28 -4.69634e+13 7.70914e+07 -1516.74 3.72944e+13 3.95002e+07 14459.4 PRESSAVG: 104700 3.34269e+13 -2.73279e+08 1906.04 -4.69634e+13 7.70916e+07 -1314.92 3.72944e+13 3.94989e+07 14272 GPRESSAVG: 104700 3.34269e+13 -2.73279e+08 1906.65 -4.69634e+13 7.70916e+07 -1315.78 3.72944e+13 3.94989e+07 14265.6 ENERGY: 104700 7238.9217 13208.1604 5795.7422 97.1436 -31418.7357 99999999.9999 0.0000 0.0000 8347.3643 99999999.9999 298.0406 99999999.9999 99999999.9999 302.6136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104750 3.34269e+13 -2.73279e+08 1530.85 -4.69634e+13 7.70912e+07 -1058.73 3.72944e+13 3.94994e+07 14326.4 GPRESSURE: 104750 3.34269e+13 -2.73279e+08 1534.85 -4.69634e+13 7.70912e+07 -1120.05 3.72944e+13 3.94994e+07 14384 PRESSAVG: 104750 3.34269e+13 -2.73279e+08 1817.4 -4.69634e+13 7.70919e+07 -1244.61 3.72944e+13 3.94996e+07 14366.7 GPRESSAVG: 104750 3.34269e+13 -2.73279e+08 1820.06 -4.69634e+13 7.70919e+07 -1244.7 3.72944e+13 3.94996e+07 14363.8 ENERGY: 104750 7161.6541 13068.6222 5812.3988 82.0705 -31427.7979 99999999.9999 0.0000 0.0000 8501.9768 99999999.9999 303.5610 99999999.9999 99999999.9999 302.6200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104800 3.34269e+13 -2.73279e+08 2093.73 -4.69634e+13 7.70913e+07 -1590.05 3.72944e+13 3.94989e+07 14089.4 GPRESSURE: 104800 3.34269e+13 -2.73279e+08 2099.6 -4.69634e+13 7.70913e+07 -1651.31 3.72944e+13 3.94989e+07 14039.8 PRESSAVG: 104800 3.34269e+13 -2.73278e+08 1757.98 -4.69634e+13 7.70914e+07 -1055.62 3.72944e+13 3.94995e+07 13801.7 GPRESSAVG: 104800 3.34269e+13 -2.73278e+08 1753.76 -4.69634e+13 7.70914e+07 -1061.36 3.72944e+13 3.94996e+07 13800.6 ENERGY: 104800 7169.4363 13121.2292 5871.5253 93.6761 -31430.3368 99999999.9999 0.0000 0.0000 8346.3046 99999999.9999 298.0028 99999999.9999 99999999.9999 300.9004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104850 3.34269e+13 -2.73279e+08 1627.16 -4.69634e+13 7.70915e+07 -1467.4 3.72944e+13 3.9498e+07 14192.3 GPRESSURE: 104850 3.34269e+13 -2.73279e+08 1580.59 -4.69634e+13 7.70915e+07 -1423.98 3.72944e+13 3.94979e+07 14138.5 PRESSAVG: 104850 3.34269e+13 -2.73279e+08 1865.16 -4.69634e+13 7.70914e+07 -1588.19 3.72944e+13 3.94988e+07 14155.3 GPRESSAVG: 104850 3.34269e+13 -2.73279e+08 1868.75 -4.69634e+13 7.70914e+07 -1582.61 3.72944e+13 3.94988e+07 14147.8 ENERGY: 104850 7209.0017 13053.6969 5803.4341 90.6147 -31426.2473 99999999.9999 0.0000 0.0000 8503.4573 99999999.9999 303.6139 99999999.9999 99999999.9999 302.4617 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104900 3.34269e+13 -2.73279e+08 3015.91 -4.69634e+13 7.70916e+07 -1594.26 3.72944e+13 3.94991e+07 13205 GPRESSURE: 104900 3.34269e+13 -2.73279e+08 3010.87 -4.69634e+13 7.70917e+07 -1595.9 3.72944e+13 3.9499e+07 13228.5 PRESSAVG: 104900 3.34269e+13 -2.73279e+08 1958.27 -4.69634e+13 7.70918e+07 -1603.71 3.72944e+13 3.94991e+07 14174.5 GPRESSAVG: 104900 3.34269e+13 -2.73279e+08 1956.4 -4.69634e+13 7.70918e+07 -1603.27 3.72944e+13 3.94991e+07 14175.6 ENERGY: 104900 7171.1219 13060.0278 5814.6160 85.6625 -31426.8889 99999999.9999 0.0000 0.0000 8512.0211 99999999.9999 303.9197 99999999.9999 99999999.9999 303.2186 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 104950 3.34269e+13 -2.73278e+08 1828.59 -4.69634e+13 7.70914e+07 -1296.97 3.72944e+13 3.94993e+07 13489.3 GPRESSURE: 104950 3.34269e+13 -2.73278e+08 1866.75 -4.69634e+13 7.70915e+07 -1341.52 3.72944e+13 3.94993e+07 13452.6 PRESSAVG: 104950 3.34269e+13 -2.73279e+08 1957.06 -4.69634e+13 7.70915e+07 -1303.83 3.72944e+13 3.94995e+07 13980.1 GPRESSAVG: 104950 3.34269e+13 -2.73279e+08 1953.2 -4.69634e+13 7.70915e+07 -1310.06 3.72944e+13 3.94995e+07 13974.7 ENERGY: 104950 7202.6139 13037.9006 5816.2859 88.2100 -31421.0889 99999999.9999 0.0000 0.0000 8418.5075 99999999.9999 300.5808 99999999.9999 99999999.9999 301.8936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105000 3.34269e+13 -2.73278e+08 1826.55 -4.69634e+13 7.70917e+07 -1382.97 3.72944e+13 3.94995e+07 14242.2 GPRESSURE: 105000 3.34269e+13 -2.73278e+08 1783.31 -4.69634e+13 7.70918e+07 -1330.81 3.72944e+13 3.94995e+07 14168.5 PRESSAVG: 105000 3.34269e+13 -2.73279e+08 1911.55 -4.69634e+13 7.70917e+07 -945.593 3.72944e+13 3.94993e+07 14939.3 GPRESSAVG: 105000 3.34269e+13 -2.73279e+08 1913.97 -4.69634e+13 7.70916e+07 -938.899 3.72944e+13 3.94993e+07 14935.2 TIMING: 105000 CPU: 3537.81, 0.0331598/step Wall: 3537.81, 0.0331598/step, 1.34482 hours remaining, 71428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105000 7238.2854 13107.5283 5817.8266 83.5633 -31442.2836 99999999.9999 0.0000 0.0000 8388.7627 99999999.9999 299.5188 99999999.9999 99999999.9999 300.9833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 PRESSURE: 105050 3.34269e+13 -2.73278e+08 2630.1 -4.69634e+13 7.70913e+07 -1108.75 3.72944e+13 3.94994e+07 13385.4 GPRESSURE: 105050 3.34269e+13 -2.73278e+08 2627.57 -4.69634e+13 7.70913e+07 -1103.13 3.72944e+13 3.94993e+07 13434.1 PRESSAVG: 105050 3.34269e+13 -2.73279e+08 1901.75 -4.69634e+13 7.70914e+07 -1010.37 3.72944e+13 3.9499e+07 14489.7 GPRESSAVG: 105050 3.34269e+13 -2.73279e+08 1898.78 -4.69634e+13 7.70914e+07 -1013.82 3.72944e+13 3.9499e+07 14486 ENERGY: 105050 7219.2067 13054.4741 5791.1975 91.7444 -31409.0950 99999999.9999 0.0000 0.0000 8416.6732 99999999.9999 300.5153 99999999.9999 99999999.9999 300.0419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105100 3.34269e+13 -2.73279e+08 2699.95 -4.69634e+13 7.70908e+07 -911.54 3.72944e+13 3.94992e+07 15589.8 GPRESSURE: 105100 3.34269e+13 -2.73279e+08 2736.92 -4.69634e+13 7.70909e+07 -935.233 3.72944e+13 3.94993e+07 15546.1 PRESSAVG: 105100 3.34269e+13 -2.73279e+08 2028.07 -4.69634e+13 7.70914e+07 -1395.1 3.72944e+13 3.94995e+07 13936.1 GPRESSAVG: 105100 3.34269e+13 -2.73279e+08 2027.9 -4.69634e+13 7.70914e+07 -1399.71 3.72944e+13 3.94995e+07 13936.9 ENERGY: 105100 7194.8678 13038.1240 5824.3929 90.6992 -31433.1066 99999999.9999 0.0000 0.0000 8492.1995 99999999.9999 303.2119 99999999.9999 99999999.9999 300.7180 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105150 3.34269e+13 -2.73278e+08 2261.5 -4.69634e+13 7.70911e+07 -934.855 3.72944e+13 3.94988e+07 14936.8 GPRESSURE: 105150 3.34269e+13 -2.73278e+08 2252.75 -4.69634e+13 7.70911e+07 -918.272 3.72944e+13 3.94989e+07 14949.4 PRESSAVG: 105150 3.34269e+13 -2.73279e+08 2186.39 -4.69634e+13 7.70914e+07 -1098.68 3.72944e+13 3.94992e+07 14219.7 GPRESSAVG: 105150 3.34269e+13 -2.73279e+08 2186.15 -4.69634e+13 7.70914e+07 -1097.24 3.72944e+13 3.94992e+07 14211.9 ENERGY: 105150 7128.6007 13076.2198 5834.7523 88.5370 -31389.9758 99999999.9999 0.0000 0.0000 8493.4034 99999999.9999 303.2549 99999999.9999 99999999.9999 301.1411 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105200 3.34269e+13 -2.7328e+08 960.388 -4.69634e+13 7.70917e+07 -625.541 3.72944e+13 3.94978e+07 16084.7 GPRESSURE: 105200 3.34269e+13 -2.7328e+08 965.69 -4.69634e+13 7.70917e+07 -720.189 3.72944e+13 3.94978e+07 16006.4 PRESSAVG: 105200 3.34269e+13 -2.73279e+08 1479.39 -4.69634e+13 7.70917e+07 -1125.09 3.72944e+13 3.94988e+07 14424.7 GPRESSAVG: 105200 3.34269e+13 -2.73279e+08 1477.64 -4.69634e+13 7.70916e+07 -1123.2 3.72944e+13 3.94988e+07 14417.7 ENERGY: 105200 7206.2001 12988.0506 5841.2353 91.7181 -31415.4877 99999999.9999 0.0000 0.0000 8450.8376 99999999.9999 301.7351 99999999.9999 99999999.9999 301.1807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105250 3.34269e+13 -2.73278e+08 1429.62 -4.69634e+13 7.70916e+07 -921.745 3.72944e+13 3.94975e+07 14137.3 GPRESSURE: 105250 3.34269e+13 -2.73278e+08 1438.57 -4.69634e+13 7.70916e+07 -942.544 3.72944e+13 3.94974e+07 14179.2 PRESSAVG: 105250 3.34269e+13 -2.73279e+08 1933.72 -4.69634e+13 7.70916e+07 -1083.53 3.72944e+13 3.94993e+07 14369.1 GPRESSAVG: 105250 3.34269e+13 -2.73279e+08 1934.53 -4.69634e+13 7.70916e+07 -1086.4 3.72944e+13 3.94994e+07 14369.2 ENERGY: 105250 7243.4757 13054.1444 5844.7604 94.1162 -31434.3682 99999999.9999 0.0000 0.0000 8443.6466 99999999.9999 301.4784 99999999.9999 99999999.9999 300.9742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105300 3.34269e+13 -2.73277e+08 2594.65 -4.69634e+13 7.7091e+07 -2072.35 3.72944e+13 3.95013e+07 14270 GPRESSURE: 105300 3.34269e+13 -2.73277e+08 2591.81 -4.69634e+13 7.70911e+07 -2038.94 3.72944e+13 3.95012e+07 14214.6 PRESSAVG: 105300 3.34269e+13 -2.73278e+08 1825.61 -4.69634e+13 7.70916e+07 -1306.63 3.72944e+13 3.94994e+07 14238.7 GPRESSAVG: 105300 3.34269e+13 -2.73278e+08 1825.43 -4.69634e+13 7.70916e+07 -1310.97 3.72944e+13 3.94994e+07 14233.9 ENERGY: 105300 7205.2350 13134.6214 5851.7209 92.5279 -31397.8936 99999999.9999 0.0000 0.0000 8452.2534 99999999.9999 301.7857 99999999.9999 99999999.9999 301.7763 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105350 3.34269e+13 -2.73278e+08 1625.52 -4.69634e+13 7.70915e+07 -2475.48 3.72944e+13 3.94999e+07 13516.4 GPRESSURE: 105350 3.34269e+13 -2.73278e+08 1729.05 -4.69634e+13 7.70915e+07 -2444.28 3.72944e+13 3.94998e+07 13601.9 PRESSAVG: 105350 3.34269e+13 -2.73279e+08 1744.17 -4.69634e+13 7.70916e+07 -1501.61 3.72944e+13 3.94995e+07 13961.1 GPRESSAVG: 105350 3.34269e+13 -2.73279e+08 1746.83 -4.69634e+13 7.70916e+07 -1495.45 3.72944e+13 3.94995e+07 13954 ENERGY: 105350 7175.6408 13144.0724 5848.6217 90.4667 -31393.0772 99999999.9999 0.0000 0.0000 8446.9720 99999999.9999 301.5971 99999999.9999 99999999.9999 301.5003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105400 3.34269e+13 -2.73279e+08 1624.14 -4.69634e+13 7.70923e+07 -1328.84 3.72944e+13 3.94989e+07 14669 GPRESSURE: 105400 3.34269e+13 -2.73279e+08 1651.29 -4.69634e+13 7.70923e+07 -1300.62 3.72944e+13 3.94988e+07 14590.2 PRESSAVG: 105400 3.34269e+13 -2.73278e+08 1740.61 -4.69634e+13 7.70914e+07 -1354.39 3.72944e+13 3.94996e+07 14418.4 GPRESSAVG: 105400 3.34269e+13 -2.73278e+08 1742.97 -4.69634e+13 7.70914e+07 -1356.67 3.72944e+13 3.94996e+07 14416.8 ENERGY: 105400 7234.5220 13115.4226 5859.1634 95.3896 -31377.9305 99999999.9999 0.0000 0.0000 8422.8714 99999999.9999 300.7366 99999999.9999 99999999.9999 302.2482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105450 3.34269e+13 -2.73278e+08 1994.54 -4.69634e+13 7.70922e+07 -1191.56 3.72944e+13 3.94999e+07 15334.8 GPRESSURE: 105450 3.34269e+13 -2.73278e+08 1992.92 -4.69634e+13 7.70923e+07 -1067.03 3.72944e+13 3.94999e+07 15285.6 PRESSAVG: 105450 3.34269e+13 -2.73279e+08 1828.25 -4.69634e+13 7.70918e+07 -1177.01 3.72944e+13 3.94989e+07 14469.2 GPRESSAVG: 105450 3.34269e+13 -2.73279e+08 1827.12 -4.69634e+13 7.70918e+07 -1176.76 3.72944e+13 3.94989e+07 14467.2 ENERGY: 105450 7198.4279 13198.6627 5837.0679 93.0037 -31428.5100 99999999.9999 0.0000 0.0000 8471.3843 99999999.9999 302.4687 99999999.9999 99999999.9999 303.2596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105500 3.34269e+13 -2.73279e+08 1627.13 -4.69634e+13 7.70912e+07 -1418.16 3.72944e+13 3.94994e+07 14818.4 GPRESSURE: 105500 3.34269e+13 -2.73279e+08 1606.36 -4.69634e+13 7.70912e+07 -1373.98 3.72944e+13 3.94994e+07 14867.4 PRESSAVG: 105500 3.34269e+13 -2.73279e+08 1769.22 -4.69634e+13 7.70917e+07 -1361.28 3.72944e+13 3.94996e+07 14144.4 GPRESSAVG: 105500 3.34269e+13 -2.73279e+08 1766.83 -4.69634e+13 7.70917e+07 -1357.81 3.72944e+13 3.94996e+07 14141 TIMING: 105500 CPU: 3554.38, 0.0331273/step Wall: 3554.38, 0.0331273/step, 1.33889 hours remaining, 71433 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105500 7140.1674 13204.7469 5850.6634 102.4921 -31421.0666 99999999.9999 0.0000 0.0000 8433.1388 99999999.9999 301.1032 99999999.9999 99999999.9999 302.6883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105550 3.34269e+13 -2.73279e+08 2308.7 -4.69634e+13 7.70903e+07 -1100.36 3.72944e+13 3.94993e+07 14454.4 GPRESSURE: 105550 3.34269e+13 -2.73278e+08 2333.36 -4.69634e+13 7.70903e+07 -1012.47 3.72944e+13 3.94994e+07 14439.2 PRESSAVG: 105550 3.34269e+13 -2.73279e+08 1877.81 -4.69634e+13 7.70912e+07 -1167.15 3.72944e+13 3.94994e+07 14389.3 GPRESSAVG: 105550 3.34269e+13 -2.73279e+08 1879.02 -4.69634e+13 7.70912e+07 -1169.41 3.72944e+13 3.94994e+07 14386.9 ENERGY: 105550 7259.9196 13013.8855 5874.5582 89.9173 -31436.0033 99999999.9999 0.0000 0.0000 8541.5871 99999999.9999 304.9753 99999999.9999 99999999.9999 302.7412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105600 3.34269e+13 -2.73279e+08 1878.11 -4.69634e+13 7.70915e+07 -1759.08 3.72944e+13 3.94993e+07 13951.1 GPRESSURE: 105600 3.34269e+13 -2.73279e+08 1788.02 -4.69634e+13 7.70915e+07 -1747.91 3.72944e+13 3.94993e+07 13997.2 PRESSAVG: 105600 3.34269e+13 -2.73278e+08 2244.3 -4.69634e+13 7.70909e+07 -1411.65 3.72944e+13 3.94991e+07 14781.7 GPRESSAVG: 105600 3.34269e+13 -2.73278e+08 2245.51 -4.69634e+13 7.70909e+07 -1412.59 3.72944e+13 3.94991e+07 14781.1 ENERGY: 105600 7206.8702 13133.3642 5839.8455 94.0198 -31461.6489 99999999.9999 0.0000 0.0000 8452.0348 99999999.9999 301.7779 99999999.9999 99999999.9999 303.1230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105650 3.34269e+13 -2.73279e+08 2483.86 -4.69634e+13 7.70923e+07 -1260.2 3.72944e+13 3.94986e+07 15537.2 GPRESSURE: 105650 3.34269e+13 -2.73279e+08 2439.1 -4.69634e+13 7.70923e+07 -1164.78 3.72944e+13 3.94986e+07 15508 PRESSAVG: 105650 3.34269e+13 -2.73279e+08 1807.73 -4.69634e+13 7.70917e+07 -1084.74 3.72944e+13 3.94997e+07 14151.2 GPRESSAVG: 105650 3.34269e+13 -2.73279e+08 1801.73 -4.69634e+13 7.70917e+07 -1085.5 3.72944e+13 3.94997e+07 14141.7 ENERGY: 105650 7232.0054 13083.3381 5795.6694 97.5590 -31438.3836 99999999.9999 0.0000 0.0000 8443.0915 99999999.9999 301.4586 99999999.9999 99999999.9999 301.5624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105700 3.34269e+13 -2.73279e+08 1916.23 -4.69634e+13 7.70927e+07 -1538.24 3.72944e+13 3.94989e+07 13499.4 GPRESSURE: 105700 3.34269e+13 -2.73278e+08 1938.62 -4.69634e+13 7.70927e+07 -1513.93 3.72944e+13 3.94988e+07 13469.7 PRESSAVG: 105700 3.34269e+13 -2.73279e+08 1857.62 -4.69634e+13 7.70919e+07 -1324.3 3.72944e+13 3.9499e+07 14171 GPRESSAVG: 105700 3.34269e+13 -2.73279e+08 1858.42 -4.69634e+13 7.70919e+07 -1322.28 3.72944e+13 3.9499e+07 14171.6 ENERGY: 105700 7241.7486 13059.2136 5814.3803 83.7662 -31429.5673 99999999.9999 0.0000 0.0000 8449.7014 99999999.9999 301.6946 99999999.9999 99999999.9999 301.4248 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105750 3.34269e+13 -2.73279e+08 1720.35 -4.69634e+13 7.70913e+07 -1472.73 3.72944e+13 3.94986e+07 14570.5 GPRESSURE: 105750 3.34269e+13 -2.73279e+08 1729.97 -4.69634e+13 7.70913e+07 -1463.16 3.72944e+13 3.94985e+07 14562.2 PRESSAVG: 105750 3.34269e+13 -2.73279e+08 1840.21 -4.69634e+13 7.70917e+07 -1002.73 3.72944e+13 3.94992e+07 14485.2 GPRESSAVG: 105750 3.34269e+13 -2.73279e+08 1844.57 -4.69634e+13 7.70917e+07 -1006.65 3.72944e+13 3.94992e+07 14483.1 ENERGY: 105750 7216.6174 13099.3979 5801.5128 92.3826 -31430.7561 99999999.9999 0.0000 0.0000 8431.3383 99999999.9999 301.0389 99999999.9999 99999999.9999 301.8235 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105800 3.34269e+13 -2.73277e+08 2027.85 -4.69634e+13 7.70915e+07 -1104.65 3.72944e+13 3.94986e+07 14894.8 GPRESSURE: 105800 3.34269e+13 -2.73277e+08 1990.62 -4.69634e+13 7.70916e+07 -1047.17 3.72944e+13 3.94987e+07 14884.6 PRESSAVG: 105800 3.34269e+13 -2.73278e+08 2025.34 -4.69634e+13 7.70918e+07 -1052.47 3.72944e+13 3.94993e+07 14032.7 GPRESSAVG: 105800 3.34269e+13 -2.73278e+08 2019.99 -4.69634e+13 7.70918e+07 -1046.27 3.72944e+13 3.94993e+07 14029.6 ENERGY: 105800 7138.7673 13125.0195 5844.1168 93.5633 -31425.6960 99999999.9999 0.0000 0.0000 8347.1191 99999999.9999 298.0319 99999999.9999 99999999.9999 300.5236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105850 3.34269e+13 -2.73278e+08 1866.85 -4.69634e+13 7.709e+07 -1142.53 3.72944e+13 3.94998e+07 14410.2 GPRESSURE: 105850 3.34269e+13 -2.73278e+08 1994.21 -4.69634e+13 7.70899e+07 -1204.03 3.72944e+13 3.94997e+07 14406.6 PRESSAVG: 105850 3.34269e+13 -2.73278e+08 1955.45 -4.69634e+13 7.70912e+07 -1282.51 3.72944e+13 3.94993e+07 14131.4 GPRESSAVG: 105850 3.34269e+13 -2.73278e+08 1961.18 -4.69634e+13 7.70911e+07 -1283.54 3.72944e+13 3.94993e+07 14130.1 ENERGY: 105850 7230.1449 13027.2020 5858.9727 96.3743 -31448.7872 99999999.9999 0.0000 0.0000 8345.1710 99999999.9999 297.9623 99999999.9999 99999999.9999 299.9348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105900 3.34269e+13 -2.73279e+08 2683.31 -4.69634e+13 7.70917e+07 -808.186 3.72944e+13 3.94993e+07 14228.2 GPRESSURE: 105900 3.34269e+13 -2.73279e+08 2604.16 -4.69634e+13 7.70916e+07 -765.891 3.72944e+13 3.94992e+07 14215.5 PRESSAVG: 105900 3.34269e+13 -2.73279e+08 1940.26 -4.69634e+13 7.70913e+07 -1623.98 3.72944e+13 3.94992e+07 14117.7 GPRESSAVG: 105900 3.34269e+13 -2.73279e+08 1937.46 -4.69634e+13 7.70913e+07 -1626.92 3.72944e+13 3.94992e+07 14113.3 ENERGY: 105900 7203.5969 13085.9743 5848.1798 90.3912 -31438.7834 99999999.9999 0.0000 0.0000 8300.6063 99999999.9999 296.3712 99999999.9999 99999999.9999 298.9468 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 105950 3.34269e+13 -2.73279e+08 1590.54 -4.69634e+13 7.70924e+07 -1307.21 3.72944e+13 3.94985e+07 13761.1 GPRESSURE: 105950 3.34269e+13 -2.73279e+08 1577.64 -4.69634e+13 7.70925e+07 -1286.63 3.72944e+13 3.94985e+07 13762.3 PRESSAVG: 105950 3.34269e+13 -2.73278e+08 1936.99 -4.69634e+13 7.70918e+07 -1255.63 3.72944e+13 3.94993e+07 14645.7 GPRESSAVG: 105950 3.34269e+13 -2.73279e+08 1936.3 -4.69634e+13 7.70918e+07 -1251.89 3.72944e+13 3.94993e+07 14640.7 ENERGY: 105950 7236.8290 13037.1561 5811.2823 94.6028 -31420.2796 99999999.9999 0.0000 0.0000 8409.9368 99999999.9999 300.2748 99999999.9999 99999999.9999 299.8438 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106000 3.34269e+13 -2.73278e+08 1430.99 -4.69634e+13 7.70913e+07 -1672.83 3.72944e+13 3.94982e+07 13428.8 GPRESSURE: 106000 3.34269e+13 -2.73278e+08 1458.92 -4.69634e+13 7.70914e+07 -1741.73 3.72944e+13 3.94981e+07 13430.2 PRESSAVG: 106000 3.34269e+13 -2.73279e+08 1781.01 -4.69634e+13 7.70913e+07 -1204.18 3.72944e+13 3.94995e+07 14185.7 GPRESSAVG: 106000 3.34269e+13 -2.73279e+08 1785.6 -4.69634e+13 7.70913e+07 -1207.4 3.72944e+13 3.94995e+07 14179 TIMING: 106000 CPU: 3570.97, 0.033179/step Wall: 3570.97, 0.033179/step, 1.33637 hours remaining, 71527 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106000 7247.5678 13079.5593 5864.0048 94.5491 -31417.4090 99999999.9999 0.0000 0.0000 8407.6068 99999999.9999 300.1916 99999999.9999 99999999.9999 300.6346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106050 3.34269e+13 -2.73279e+08 1614.38 -4.69634e+13 7.70918e+07 -996.721 3.72944e+13 3.94984e+07 14209.8 GPRESSURE: 106050 3.34269e+13 -2.73279e+08 1592.42 -4.69634e+13 7.70918e+07 -999.624 3.72944e+13 3.94983e+07 14201 PRESSAVG: 106050 3.34269e+13 -2.73278e+08 2126.56 -4.69634e+13 7.70913e+07 -1193.12 3.72944e+13 3.94992e+07 14290.7 GPRESSAVG: 106050 3.34269e+13 -2.73278e+08 2123.75 -4.69634e+13 7.70913e+07 -1195.96 3.72944e+13 3.94992e+07 14285.5 ENERGY: 106050 7259.9855 13029.1017 5839.8003 94.9108 -31443.4292 99999999.9999 0.0000 0.0000 8441.9437 99999999.9999 301.4176 99999999.9999 99999999.9999 302.8778 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106100 3.34269e+13 -2.73278e+08 1881.29 -4.69634e+13 7.7092e+07 -1327.87 3.72944e+13 3.94986e+07 14332.7 GPRESSURE: 106100 3.34269e+13 -2.73278e+08 1941.16 -4.69634e+13 7.7092e+07 -1328.33 3.72944e+13 3.94985e+07 14337.5 PRESSAVG: 106100 3.34269e+13 -2.73279e+08 2175.34 -4.69634e+13 7.70915e+07 -1118.62 3.72944e+13 3.94994e+07 14111.6 GPRESSAVG: 106100 3.34269e+13 -2.73279e+08 2179.27 -4.69634e+13 7.70915e+07 -1111.56 3.72944e+13 3.94994e+07 14111.4 ENERGY: 106100 7232.9831 13073.2261 5855.3868 100.5243 -31441.6906 99999999.9999 0.0000 0.0000 8479.3442 99999999.9999 302.7530 99999999.9999 99999999.9999 301.8285 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106150 3.34269e+13 -2.73279e+08 1032.12 -4.69634e+13 7.70907e+07 -1417.73 3.72944e+13 3.95009e+07 15228.1 GPRESSURE: 106150 3.34269e+13 -2.73279e+08 1095.13 -4.69634e+13 7.70906e+07 -1330.67 3.72944e+13 3.95009e+07 15174.7 PRESSAVG: 106150 3.34269e+13 -2.73279e+08 1847.88 -4.69634e+13 7.70913e+07 -1411.13 3.72944e+13 3.94995e+07 14278 GPRESSAVG: 106150 3.34269e+13 -2.73279e+08 1845.5 -4.69634e+13 7.70913e+07 -1415.19 3.72944e+13 3.94995e+07 14271.3 ENERGY: 106150 7164.5566 13154.8540 5830.2086 88.7363 -31431.2352 99999999.9999 0.0000 0.0000 8472.3541 99999999.9999 302.5034 99999999.9999 99999999.9999 303.4567 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106200 3.34269e+13 -2.73279e+08 1703.52 -4.69634e+13 7.70911e+07 -1594.74 3.72944e+13 3.94985e+07 13287.5 GPRESSURE: 106200 3.34269e+13 -2.73278e+08 1721.7 -4.69634e+13 7.70911e+07 -1578.09 3.72944e+13 3.94986e+07 13333.5 PRESSAVG: 106200 3.34269e+13 -2.73279e+08 1721.35 -4.69634e+13 7.70912e+07 -1280.38 3.72944e+13 3.94993e+07 14314.1 GPRESSAVG: 106200 3.34269e+13 -2.73279e+08 1722.42 -4.69634e+13 7.70912e+07 -1278.26 3.72944e+13 3.94993e+07 14314.2 ENERGY: 106200 7242.5912 13123.1051 5827.4308 82.6053 -31411.8861 99999999.9999 0.0000 0.0000 8411.5008 99999999.9999 300.3306 99999999.9999 99999999.9999 304.0692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106250 3.34269e+13 -2.73279e+08 1595.06 -4.69634e+13 7.70918e+07 -1603.23 3.72944e+13 3.95006e+07 13611.3 GPRESSURE: 106250 3.34269e+13 -2.73279e+08 1678.66 -4.69634e+13 7.70918e+07 -1509.99 3.72944e+13 3.95005e+07 13602.2 PRESSAVG: 106250 3.34269e+13 -2.73279e+08 1879.44 -4.69634e+13 7.70915e+07 -1472.75 3.72944e+13 3.94994e+07 14147.5 GPRESSAVG: 106250 3.34269e+13 -2.73279e+08 1879.17 -4.69634e+13 7.70915e+07 -1474.61 3.72944e+13 3.94994e+07 14145.1 ENERGY: 106250 7240.9543 13105.3080 5840.9999 99.2805 -31431.4763 99999999.9999 0.0000 0.0000 8484.3628 99999999.9999 302.9321 99999999.9999 99999999.9999 302.8153 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106300 3.34269e+13 -2.73279e+08 2181.83 -4.69634e+13 7.70914e+07 -1741.87 3.72944e+13 3.94995e+07 14865.6 GPRESSURE: 106300 3.34269e+13 -2.73279e+08 2259.81 -4.69634e+13 7.70914e+07 -1746.14 3.72944e+13 3.94996e+07 14840.2 PRESSAVG: 106300 3.34269e+13 -2.73278e+08 1746.07 -4.69634e+13 7.70919e+07 -1247.08 3.72944e+13 3.94996e+07 14655 GPRESSAVG: 106300 3.34269e+13 -2.73278e+08 1744.12 -4.69634e+13 7.70919e+07 -1246.12 3.72944e+13 3.94996e+07 14649.3 ENERGY: 106300 7249.9532 13118.8846 5831.8551 84.2272 -31391.1596 99999999.9999 0.0000 0.0000 8464.4505 99999999.9999 302.2212 99999999.9999 99999999.9999 303.4061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106350 3.34269e+13 -2.73279e+08 1378.42 -4.69634e+13 7.70915e+07 -960.692 3.72944e+13 3.94987e+07 13911.9 GPRESSURE: 106350 3.34269e+13 -2.73279e+08 1424.88 -4.69634e+13 7.70915e+07 -988.329 3.72944e+13 3.94986e+07 13886.3 PRESSAVG: 106350 3.34269e+13 -2.73279e+08 2073.95 -4.69634e+13 7.70914e+07 -1257.57 3.72944e+13 3.94995e+07 14177.5 GPRESSAVG: 106350 3.34269e+13 -2.73279e+08 2075.77 -4.69634e+13 7.70914e+07 -1262.45 3.72944e+13 3.94995e+07 14171.7 ENERGY: 106350 7235.8257 13061.3246 5843.0490 106.8387 -31432.0838 99999999.9999 0.0000 0.0000 8554.4626 99999999.9999 305.4350 99999999.9999 99999999.9999 303.9265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106400 3.34269e+13 -2.73279e+08 2652.5 -4.69634e+13 7.70913e+07 -944.498 3.72944e+13 3.94984e+07 14125.4 GPRESSURE: 106400 3.34269e+13 -2.73279e+08 2669.35 -4.69634e+13 7.70913e+07 -915.557 3.72944e+13 3.94985e+07 14130.5 PRESSAVG: 106400 3.34269e+13 -2.73279e+08 2333.94 -4.69634e+13 7.70913e+07 -1000.69 3.72944e+13 3.94993e+07 14040 GPRESSAVG: 106400 3.34269e+13 -2.73279e+08 2330.82 -4.69634e+13 7.70913e+07 -995.91 3.72944e+13 3.94993e+07 14040.3 ENERGY: 106400 7207.9690 13132.4590 5828.9202 98.2846 -31471.6955 99999999.9999 0.0000 0.0000 8511.1747 99999999.9999 303.8895 99999999.9999 99999999.9999 304.1068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106450 3.34269e+13 -2.73278e+08 2341.13 -4.69634e+13 7.70912e+07 -1283.19 3.72944e+13 3.94994e+07 13701 GPRESSURE: 106450 3.34269e+13 -2.73278e+08 2298.94 -4.69634e+13 7.70912e+07 -1253.62 3.72944e+13 3.94994e+07 13732.8 PRESSAVG: 106450 3.34269e+13 -2.73279e+08 2111.69 -4.69634e+13 7.70913e+07 -1247.05 3.72944e+13 3.94986e+07 14241.6 GPRESSAVG: 106450 3.34269e+13 -2.73279e+08 2111.2 -4.69634e+13 7.70912e+07 -1245.93 3.72944e+13 3.94986e+07 14237.5 ENERGY: 106450 7168.3140 13032.0645 5800.1497 92.9938 -31427.1194 99999999.9999 0.0000 0.0000 8624.3125 99999999.9999 307.9290 99999999.9999 99999999.9999 303.7753 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106500 3.34269e+13 -2.73279e+08 1191.83 -4.69634e+13 7.70917e+07 -1084.59 3.72944e+13 3.94991e+07 13946.6 GPRESSURE: 106500 3.34269e+13 -2.73279e+08 1124.68 -4.69634e+13 7.70917e+07 -1165.94 3.72944e+13 3.94991e+07 13951.8 PRESSAVG: 106500 3.34269e+13 -2.73279e+08 1560.58 -4.69634e+13 7.70913e+07 -1190.62 3.72944e+13 3.94997e+07 13905.7 GPRESSAVG: 106500 3.34269e+13 -2.73279e+08 1560.17 -4.69634e+13 7.70913e+07 -1191.06 3.72944e+13 3.94997e+07 13899.7 TIMING: 106500 CPU: 3587.65, 0.0333645/step Wall: 3587.65, 0.0333645/step, 1.33921 hours remaining, 71343 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106500 7192.6182 13148.6898 5857.4242 83.8513 -31430.2759 99999999.9999 0.0000 0.0000 8451.2723 99999999.9999 301.7507 99999999.9999 99999999.9999 303.5828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106550 3.34269e+13 -2.73278e+08 794.014 -4.69634e+13 7.70922e+07 -1455.05 3.72944e+13 3.94989e+07 14496.5 GPRESSURE: 106550 3.34269e+13 -2.73278e+08 800.717 -4.69634e+13 7.70922e+07 -1473.92 3.72944e+13 3.9499e+07 14417 PRESSAVG: 106550 3.34269e+13 -2.73278e+08 1760.26 -4.69634e+13 7.70918e+07 -1210.4 3.72944e+13 3.94996e+07 14524.7 GPRESSAVG: 106550 3.34269e+13 -2.73278e+08 1759.92 -4.69634e+13 7.70918e+07 -1212.41 3.72944e+13 3.94996e+07 14520.6 ENERGY: 106550 7188.2432 13062.0644 5860.7344 91.9882 -31400.3890 99999999.9999 0.0000 0.0000 8478.2211 99999999.9999 302.7129 99999999.9999 99999999.9999 302.8086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106600 3.34269e+13 -2.73278e+08 1574.6 -4.69634e+13 7.70921e+07 -1236.26 3.72944e+13 3.94993e+07 13834.3 GPRESSURE: 106600 3.34269e+13 -2.73279e+08 1573.67 -4.69634e+13 7.70921e+07 -1266.31 3.72944e+13 3.94993e+07 13828.2 PRESSAVG: 106600 3.34269e+13 -2.73279e+08 1577.78 -4.69634e+13 7.70914e+07 -1384.64 3.72944e+13 3.94988e+07 13963.2 GPRESSAVG: 106600 3.34269e+13 -2.73279e+08 1580.79 -4.69634e+13 7.70914e+07 -1382.79 3.72944e+13 3.94988e+07 13958.8 ENERGY: 106600 7242.5250 13098.1351 5834.6770 89.8454 -31407.4703 99999999.9999 0.0000 0.0000 8411.2274 99999999.9999 300.3209 99999999.9999 99999999.9999 300.9167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106650 3.34269e+13 -2.73279e+08 2403.41 -4.69634e+13 7.70914e+07 -1313.89 3.72944e+13 3.95007e+07 14799.8 GPRESSURE: 106650 3.34269e+13 -2.73279e+08 2448.71 -4.69634e+13 7.70915e+07 -1395.56 3.72944e+13 3.95007e+07 14776.6 PRESSAVG: 106650 3.34269e+13 -2.73279e+08 2365.65 -4.69634e+13 7.70913e+07 -1198.31 3.72944e+13 3.94992e+07 14597.1 GPRESSAVG: 106650 3.34269e+13 -2.73279e+08 2360.31 -4.69634e+13 7.70913e+07 -1200.28 3.72944e+13 3.94992e+07 14593.7 ENERGY: 106650 7222.8888 13147.4764 5861.6999 93.6072 -31410.3762 99999999.9999 0.0000 0.0000 8358.1391 99999999.9999 298.4254 99999999.9999 99999999.9999 301.4715 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106700 3.34269e+13 -2.73279e+08 2478.2 -4.69634e+13 7.70913e+07 -1082.26 3.72944e+13 3.95006e+07 14739.5 GPRESSURE: 106700 3.34269e+13 -2.73279e+08 2514.39 -4.69634e+13 7.70912e+07 -1092.81 3.72944e+13 3.95006e+07 14692.7 PRESSAVG: 106700 3.34269e+13 -2.73278e+08 2165.84 -4.69634e+13 7.70914e+07 -1250.26 3.72944e+13 3.94997e+07 14178.3 GPRESSAVG: 106700 3.34269e+13 -2.73278e+08 2171.35 -4.69634e+13 7.70914e+07 -1252.24 3.72944e+13 3.94997e+07 14171 ENERGY: 106700 7243.4641 12989.5517 5820.8819 104.8572 -31415.8319 99999999.9999 0.0000 0.0000 8540.4236 99999999.9999 304.9338 99999999.9999 99999999.9999 301.7483 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106750 3.34269e+13 -2.73278e+08 1864.42 -4.69634e+13 7.70912e+07 -751.788 3.72944e+13 3.94979e+07 14434.3 GPRESSURE: 106750 3.34269e+13 -2.73278e+08 1876.3 -4.69634e+13 7.70912e+07 -726.933 3.72944e+13 3.94978e+07 14430.7 PRESSAVG: 106750 3.34269e+13 -2.73279e+08 1933.42 -4.69634e+13 7.70916e+07 -1352.75 3.72944e+13 3.9499e+07 14377.8 GPRESSAVG: 106750 3.34269e+13 -2.73279e+08 1931.65 -4.69634e+13 7.70916e+07 -1349.9 3.72944e+13 3.9499e+07 14377 ENERGY: 106750 7191.6392 13112.8630 5854.4344 92.2273 -31422.3645 99999999.9999 0.0000 0.0000 8388.7033 99999999.9999 299.5166 99999999.9999 99999999.9999 301.3849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106800 3.34269e+13 -2.73278e+08 1392.14 -4.69634e+13 7.70917e+07 -1641.95 3.72944e+13 3.9499e+07 15134.2 GPRESSURE: 106800 3.34269e+13 -2.73278e+08 1429.28 -4.69634e+13 7.70917e+07 -1626.01 3.72944e+13 3.9499e+07 15144 PRESSAVG: 106800 3.34269e+13 -2.73279e+08 1937.84 -4.69634e+13 7.70915e+07 -1312.83 3.72944e+13 3.94994e+07 14235.9 GPRESSAVG: 106800 3.34269e+13 -2.73279e+08 1942.1 -4.69634e+13 7.70915e+07 -1314.14 3.72944e+13 3.94994e+07 14233.5 ENERGY: 106800 7195.1850 13138.4235 5811.4585 94.8523 -31422.7072 99999999.9999 0.0000 0.0000 8414.0577 99999999.9999 300.4219 99999999.9999 99999999.9999 301.3828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106850 3.34269e+13 -2.73279e+08 1226.39 -4.69634e+13 7.70914e+07 -1361.06 3.72944e+13 3.94997e+07 15297.6 GPRESSURE: 106850 3.34269e+13 -2.73278e+08 1303.03 -4.69634e+13 7.70914e+07 -1375.55 3.72944e+13 3.94997e+07 15299.7 PRESSAVG: 106850 3.34269e+13 -2.73278e+08 1800.85 -4.69634e+13 7.70916e+07 -1346.65 3.72944e+13 3.94996e+07 14516.4 GPRESSAVG: 106850 3.34269e+13 -2.73278e+08 1801.65 -4.69634e+13 7.70916e+07 -1345.76 3.72944e+13 3.94996e+07 14514.3 ENERGY: 106850 7218.8123 13057.0850 5773.4677 94.8783 -31449.9852 99999999.9999 0.0000 0.0000 8504.1597 99999999.9999 303.6390 99999999.9999 99999999.9999 302.7901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106900 3.34269e+13 -2.73279e+08 2205.09 -4.69634e+13 7.70917e+07 -1461.76 3.72944e+13 3.94995e+07 14206.7 GPRESSURE: 106900 3.34269e+13 -2.73279e+08 2279.32 -4.69634e+13 7.70917e+07 -1481.41 3.72944e+13 3.94995e+07 14174.6 PRESSAVG: 106900 3.34269e+13 -2.73279e+08 1831.79 -4.69634e+13 7.7092e+07 -1280.45 3.72944e+13 3.94994e+07 14527.9 GPRESSAVG: 106900 3.34269e+13 -2.73279e+08 1826.96 -4.69634e+13 7.7092e+07 -1285.11 3.72944e+13 3.94994e+07 14523.5 ENERGY: 106900 7175.6747 13081.6742 5826.1208 89.6779 -31417.8860 99999999.9999 0.0000 0.0000 8439.1812 99999999.9999 301.3189 99999999.9999 99999999.9999 300.8909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 106950 3.34269e+13 -2.73278e+08 1499.36 -4.69634e+13 7.70911e+07 -1345.92 3.72944e+13 3.94989e+07 13355 GPRESSURE: 106950 3.34269e+13 -2.73278e+08 1431.31 -4.69634e+13 7.70911e+07 -1282.87 3.72944e+13 3.94988e+07 13389.7 PRESSAVG: 106950 3.34269e+13 -2.73279e+08 1858.28 -4.69634e+13 7.70914e+07 -1023.71 3.72944e+13 3.94989e+07 13899.6 GPRESSAVG: 106950 3.34269e+13 -2.73279e+08 1861.36 -4.69634e+13 7.70914e+07 -1023.37 3.72944e+13 3.94989e+07 13896.9 ENERGY: 106950 7172.7900 13137.0529 5855.0797 93.5965 -31411.9204 99999999.9999 0.0000 0.0000 8411.4222 99999999.9999 300.3278 99999999.9999 99999999.9999 300.4376 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107000 3.34269e+13 -2.7328e+08 1424.35 -4.69634e+13 7.70917e+07 -1126.99 3.72944e+13 3.95012e+07 14667.3 GPRESSURE: 107000 3.34269e+13 -2.7328e+08 1382.9 -4.69634e+13 7.70918e+07 -1154.95 3.72944e+13 3.95012e+07 14713.3 PRESSAVG: 107000 3.34269e+13 -2.73278e+08 1944.31 -4.69634e+13 7.70914e+07 -1152.6 3.72944e+13 3.94994e+07 14426.5 GPRESSAVG: 107000 3.34269e+13 -2.73278e+08 1943.38 -4.69634e+13 7.70914e+07 -1153.51 3.72944e+13 3.94994e+07 14422.7 TIMING: 107000 CPU: 3604.16, 0.0330288/step Wall: 3604.16, 0.0330288/step, 1.32115 hours remaining, 71753 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107000 7193.8245 13151.9742 5830.7648 89.2494 -31417.6818 99999999.9999 0.0000 0.0000 8318.9742 99999999.9999 297.0270 99999999.9999 99999999.9999 301.3088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107050 3.34269e+13 -2.7328e+08 2079.96 -4.69634e+13 7.7091e+07 -847.54 3.72944e+13 3.94998e+07 14130.6 GPRESSURE: 107050 3.34269e+13 -2.7328e+08 2098.62 -4.69634e+13 7.7091e+07 -893.604 3.72944e+13 3.94998e+07 14126.5 PRESSAVG: 107050 3.34269e+13 -2.73279e+08 1727.88 -4.69634e+13 7.70915e+07 -1172.59 3.72944e+13 3.94991e+07 14180.5 GPRESSAVG: 107050 3.34269e+13 -2.73279e+08 1733.92 -4.69634e+13 7.70915e+07 -1169.44 3.72944e+13 3.94991e+07 14177.1 ENERGY: 107050 7242.9135 13051.3741 5797.2758 90.0675 -31416.5773 99999999.9999 0.0000 0.0000 8365.8093 99999999.9999 298.6992 99999999.9999 99999999.9999 299.4071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107100 3.34269e+13 -2.73279e+08 1065.69 -4.69634e+13 7.70911e+07 -1806.32 3.72944e+13 3.94985e+07 13653.5 GPRESSURE: 107100 3.34269e+13 -2.73279e+08 1066.46 -4.69634e+13 7.70912e+07 -1895.52 3.72944e+13 3.94986e+07 13667.2 PRESSAVG: 107100 3.34269e+13 -2.73278e+08 1902.42 -4.69634e+13 7.70914e+07 -1318.73 3.72944e+13 3.94998e+07 14295.8 GPRESSAVG: 107100 3.34269e+13 -2.73278e+08 1900.8 -4.69634e+13 7.70914e+07 -1322.89 3.72944e+13 3.94998e+07 14296.4 ENERGY: 107100 7205.1326 13069.3383 5826.4112 97.4727 -31426.4333 99999999.9999 0.0000 0.0000 8371.6449 99999999.9999 298.9076 99999999.9999 99999999.9999 299.7847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107150 3.34269e+13 -2.7328e+08 2245.47 -4.69634e+13 7.70916e+07 -1527.49 3.72944e+13 3.94984e+07 14906 GPRESSURE: 107150 3.34269e+13 -2.73279e+08 2248.19 -4.69634e+13 7.70916e+07 -1590.65 3.72944e+13 3.94984e+07 14876.6 PRESSAVG: 107150 3.34269e+13 -2.73279e+08 2274.19 -4.69634e+13 7.70915e+07 -1667.05 3.72944e+13 3.94993e+07 14079.3 GPRESSAVG: 107150 3.34269e+13 -2.73279e+08 2271.81 -4.69634e+13 7.70915e+07 -1665.29 3.72944e+13 3.94993e+07 14073.7 ENERGY: 107150 7192.8382 13098.3343 5859.0013 86.1308 -31435.3751 99999999.9999 0.0000 0.0000 8351.8152 99999999.9999 298.1996 99999999.9999 99999999.9999 300.0016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107200 3.34269e+13 -2.73279e+08 1244.56 -4.69634e+13 7.70922e+07 -1037.31 3.72944e+13 3.94987e+07 14152.8 GPRESSURE: 107200 3.34269e+13 -2.73279e+08 1263.34 -4.69634e+13 7.70922e+07 -1036 3.72944e+13 3.94987e+07 14106.5 PRESSAVG: 107200 3.34269e+13 -2.73279e+08 1637.38 -4.69634e+13 7.70916e+07 -1018.74 3.72944e+13 3.94988e+07 13806.8 GPRESSAVG: 107200 3.34269e+13 -2.73279e+08 1637.96 -4.69634e+13 7.70916e+07 -1018.52 3.72944e+13 3.94988e+07 13803.4 ENERGY: 107200 7176.8195 12987.3383 5847.0693 92.5630 -31428.5311 99999999.9999 0.0000 0.0000 8480.8116 99999999.9999 302.8053 99999999.9999 99999999.9999 300.1240 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107250 3.34269e+13 -2.73278e+08 2003.79 -4.69634e+13 7.70918e+07 -1730.46 3.72944e+13 3.94992e+07 14942.9 GPRESSURE: 107250 3.34269e+13 -2.73278e+08 2010.89 -4.69634e+13 7.70919e+07 -1769.8 3.72944e+13 3.94993e+07 14897.6 PRESSAVG: 107250 3.34269e+13 -2.73279e+08 1918.68 -4.69634e+13 7.70915e+07 -1161.45 3.72944e+13 3.94991e+07 14318.1 GPRESSAVG: 107250 3.34269e+13 -2.73279e+08 1918.16 -4.69634e+13 7.70915e+07 -1159.42 3.72944e+13 3.94991e+07 14314.1 ENERGY: 107250 7214.1146 13072.3930 5854.4514 94.1682 -31460.6729 99999999.9999 0.0000 0.0000 8374.6544 99999999.9999 299.0150 99999999.9999 99999999.9999 300.2567 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107300 3.34269e+13 -2.73278e+08 1100.79 -4.69634e+13 7.70918e+07 -1313.81 3.72944e+13 3.95004e+07 13642.6 GPRESSURE: 107300 3.34269e+13 -2.73278e+08 1121.18 -4.69634e+13 7.70918e+07 -1350.01 3.72944e+13 3.95005e+07 13669.9 PRESSAVG: 107300 3.34269e+13 -2.73279e+08 2015.91 -4.69634e+13 7.70914e+07 -1533.4 3.72944e+13 3.94994e+07 14465.9 GPRESSAVG: 107300 3.34269e+13 -2.73279e+08 2018.87 -4.69634e+13 7.70914e+07 -1533.87 3.72944e+13 3.94994e+07 14460.3 ENERGY: 107300 7185.7831 13019.2437 5789.4278 93.9033 -31443.0288 99999999.9999 0.0000 0.0000 8419.0841 99999999.9999 300.6014 99999999.9999 99999999.9999 298.8517 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107350 3.34269e+13 -2.73278e+08 1813.98 -4.69634e+13 7.7093e+07 -1167.76 3.72944e+13 3.95001e+07 14582.9 GPRESSURE: 107350 3.34269e+13 -2.73278e+08 1807.21 -4.69634e+13 7.7093e+07 -1143.74 3.72944e+13 3.95002e+07 14621 PRESSAVG: 107350 3.34269e+13 -2.73279e+08 1873.15 -4.69634e+13 7.70918e+07 -1241.29 3.72944e+13 3.94988e+07 14434.4 GPRESSAVG: 107350 3.34269e+13 -2.73279e+08 1871.69 -4.69634e+13 7.70918e+07 -1238.72 3.72944e+13 3.94988e+07 14432.8 ENERGY: 107350 7142.4669 12996.1405 5825.2882 82.6899 -31439.6769 99999999.9999 0.0000 0.0000 8346.9927 99999999.9999 298.0274 99999999.9999 99999999.9999 298.8630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107400 3.34269e+13 -2.7328e+08 1522.17 -4.69634e+13 7.70917e+07 -1417 3.72944e+13 3.9501e+07 14202.9 GPRESSURE: 107400 3.34269e+13 -2.7328e+08 1532.89 -4.69634e+13 7.70917e+07 -1445.41 3.72944e+13 3.95009e+07 14233.2 PRESSAVG: 107400 3.34269e+13 -2.73278e+08 1875.66 -4.69634e+13 7.70916e+07 -1287.62 3.72944e+13 3.94993e+07 14332.7 GPRESSAVG: 107400 3.34269e+13 -2.73278e+08 1876.19 -4.69634e+13 7.70916e+07 -1290.78 3.72944e+13 3.94993e+07 14327.8 ENERGY: 107400 7132.6076 13046.5651 5799.2490 85.3605 -31442.7390 99999999.9999 0.0000 0.0000 8365.5607 99999999.9999 298.6903 99999999.9999 99999999.9999 298.3594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107450 3.34269e+13 -2.73279e+08 1960.95 -4.69634e+13 7.70913e+07 -1307.36 3.72944e+13 3.94994e+07 14341.4 GPRESSURE: 107450 3.34269e+13 -2.73279e+08 1935.8 -4.69634e+13 7.70913e+07 -1304.56 3.72944e+13 3.94994e+07 14343.2 PRESSAVG: 107450 3.34269e+13 -2.73279e+08 1880.57 -4.69634e+13 7.70914e+07 -1323.01 3.72944e+13 3.94997e+07 14257.5 GPRESSAVG: 107450 3.34269e+13 -2.73279e+08 1880.69 -4.69634e+13 7.70914e+07 -1322.22 3.72944e+13 3.94997e+07 14254.2 ENERGY: 107450 7202.1876 13073.1840 5837.9008 92.7647 -31460.4409 99999999.9999 0.0000 0.0000 8302.5466 99999999.9999 296.4404 99999999.9999 99999999.9999 298.8541 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107500 3.34269e+13 -2.73279e+08 1805.47 -4.69634e+13 7.70912e+07 -1434.98 3.72944e+13 3.94988e+07 15028.9 GPRESSURE: 107500 3.34269e+13 -2.73278e+08 1767.21 -4.69634e+13 7.7091e+07 -1422.9 3.72944e+13 3.94987e+07 15082.2 PRESSAVG: 107500 3.34269e+13 -2.73279e+08 2129.02 -4.69634e+13 7.70914e+07 -1211.56 3.72944e+13 3.94999e+07 14109.5 GPRESSAVG: 107500 3.34269e+13 -2.73279e+08 2130.62 -4.69634e+13 7.70913e+07 -1207.46 3.72944e+13 3.94999e+07 14104.2 TIMING: 107500 CPU: 3620.82, 0.0333126/step Wall: 3620.82, 0.0333126/step, 1.32788 hours remaining, 71422 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107500 7172.9217 12981.7143 5826.7270 80.1735 -31434.7614 99999999.9999 0.0000 0.0000 8349.2488 99999999.9999 298.1079 99999999.9999 99999999.9999 298.7409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107550 3.34269e+13 -2.73279e+08 2284.55 -4.69634e+13 7.70915e+07 -565.644 3.72944e+13 3.94979e+07 14551.8 GPRESSURE: 107550 3.34269e+13 -2.73279e+08 2282.54 -4.69634e+13 7.70914e+07 -514.477 3.72944e+13 3.94979e+07 14607.2 PRESSAVG: 107550 3.34269e+13 -2.73279e+08 1786.03 -4.69634e+13 7.70916e+07 -1337.42 3.72944e+13 3.94994e+07 14596.3 GPRESSAVG: 107550 3.34269e+13 -2.73279e+08 1782.04 -4.69634e+13 7.70916e+07 -1336.05 3.72944e+13 3.94994e+07 14597 ENERGY: 107550 7169.3309 13018.6405 5849.6923 87.9729 -31437.0031 99999999.9999 0.0000 0.0000 8310.8017 99999999.9999 296.7352 99999999.9999 99999999.9999 296.6470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107600 3.34269e+13 -2.73278e+08 2143 -4.69634e+13 7.70926e+07 -728.125 3.72944e+13 3.95e+07 16187 GPRESSURE: 107600 3.34269e+13 -2.73278e+08 2161.36 -4.69634e+13 7.70925e+07 -758.982 3.72944e+13 3.95e+07 16160.9 PRESSAVG: 107600 3.34269e+13 -2.73279e+08 1998.91 -4.69634e+13 7.70914e+07 -1062.21 3.72944e+13 3.94989e+07 14200.5 GPRESSAVG: 107600 3.34269e+13 -2.73279e+08 1998.57 -4.69634e+13 7.70914e+07 -1063.67 3.72944e+13 3.94989e+07 14194.9 ENERGY: 107600 7181.2606 12995.0657 5849.7138 89.6096 -31433.6385 99999999.9999 0.0000 0.0000 8336.0835 99999999.9999 297.6379 99999999.9999 99999999.9999 297.2118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107650 3.34269e+13 -2.73279e+08 1685.14 -4.69634e+13 7.70915e+07 -1557.56 3.72944e+13 3.95008e+07 13245.4 GPRESSURE: 107650 3.34269e+13 -2.73279e+08 1641.8 -4.69634e+13 7.70915e+07 -1584.24 3.72944e+13 3.95009e+07 13202.6 PRESSAVG: 107650 3.34269e+13 -2.73279e+08 1943.6 -4.69634e+13 7.70916e+07 -1236.46 3.72944e+13 3.95001e+07 14525.8 GPRESSAVG: 107650 3.34269e+13 -2.73279e+08 1946.41 -4.69634e+13 7.70916e+07 -1239.54 3.72944e+13 3.95001e+07 14524.4 ENERGY: 107650 7210.5092 12956.5193 5834.0156 96.4733 -31408.5758 99999999.9999 0.0000 0.0000 8325.2241 99999999.9999 297.2501 99999999.9999 99999999.9999 295.9741 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107700 3.34269e+13 -2.73278e+08 2186.59 -4.69634e+13 7.70914e+07 -1473.17 3.72944e+13 3.9499e+07 13919.6 GPRESSURE: 107700 3.34269e+13 -2.73278e+08 2183.93 -4.69634e+13 7.70915e+07 -1405.14 3.72944e+13 3.94991e+07 13904.9 PRESSAVG: 107700 3.34269e+13 -2.73279e+08 1976.03 -4.69634e+13 7.70914e+07 -1464.29 3.72944e+13 3.94995e+07 14250.4 GPRESSAVG: 107700 3.34269e+13 -2.73279e+08 1979.07 -4.69634e+13 7.70914e+07 -1460.2 3.72944e+13 3.94995e+07 14244.6 ENERGY: 107700 7196.4705 12981.9893 5832.9673 82.8064 -31415.4968 99999999.9999 0.0000 0.0000 8288.0430 99999999.9999 295.9226 99999999.9999 99999999.9999 295.8638 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107750 3.34269e+13 -2.73279e+08 1569.21 -4.69634e+13 7.70912e+07 -1634.42 3.72944e+13 3.95006e+07 14304.9 GPRESSURE: 107750 3.34269e+13 -2.73278e+08 1501.58 -4.69634e+13 7.70912e+07 -1664.65 3.72944e+13 3.95006e+07 14255.6 PRESSAVG: 107750 3.34269e+13 -2.73278e+08 1861.17 -4.69634e+13 7.70914e+07 -1463.08 3.72944e+13 3.94992e+07 14448.5 GPRESSAVG: 107750 3.34269e+13 -2.73278e+08 1855.25 -4.69634e+13 7.70914e+07 -1463.4 3.72944e+13 3.94992e+07 14442.7 ENERGY: 107750 7189.5827 12957.5688 5810.0855 94.0973 -31432.3532 99999999.9999 0.0000 0.0000 8351.4342 99999999.9999 298.1860 99999999.9999 99999999.9999 296.2498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107800 3.34269e+13 -2.73279e+08 1789.54 -4.69634e+13 7.70913e+07 -1118.92 3.72944e+13 3.94987e+07 14507.6 GPRESSURE: 107800 3.34269e+13 -2.73279e+08 1836.08 -4.69634e+13 7.70913e+07 -1161.3 3.72944e+13 3.94987e+07 14480.9 PRESSAVG: 107800 3.34269e+13 -2.73278e+08 1736.03 -4.69634e+13 7.70914e+07 -1172.34 3.72944e+13 3.94992e+07 14263.7 GPRESSAVG: 107800 3.34269e+13 -2.73278e+08 1740.96 -4.69634e+13 7.70914e+07 -1174.12 3.72944e+13 3.94992e+07 14264.7 ENERGY: 107800 7194.1110 13081.8963 5801.2955 84.0007 -31432.4704 99999999.9999 0.0000 0.0000 8367.4281 99999999.9999 298.7570 99999999.9999 99999999.9999 298.2839 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107850 3.34269e+13 -2.73279e+08 1699.53 -4.69634e+13 7.7092e+07 -776.535 3.72944e+13 3.94977e+07 13458.9 GPRESSURE: 107850 3.34269e+13 -2.73279e+08 1675.55 -4.69634e+13 7.70921e+07 -744.381 3.72944e+13 3.94979e+07 13427.9 PRESSAVG: 107850 3.34269e+13 -2.73279e+08 1902.1 -4.69634e+13 7.70918e+07 -1229.64 3.72944e+13 3.94992e+07 13978.2 GPRESSAVG: 107850 3.34269e+13 -2.73279e+08 1899.94 -4.69634e+13 7.70918e+07 -1228.94 3.72944e+13 3.94992e+07 13975.4 ENERGY: 107850 7197.4653 13035.9945 5812.3836 87.8617 -31451.0768 99999999.9999 0.0000 0.0000 8337.2385 99999999.9999 297.6791 99999999.9999 99999999.9999 298.3801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107900 3.34269e+13 -2.73278e+08 1938.68 -4.69634e+13 7.70914e+07 -1014.27 3.72944e+13 3.94999e+07 14809.8 GPRESSURE: 107900 3.34269e+13 -2.73278e+08 1897.98 -4.69634e+13 7.70914e+07 -959.052 3.72944e+13 3.94998e+07 14755.5 PRESSAVG: 107900 3.34269e+13 -2.73279e+08 2010.08 -4.69634e+13 7.70915e+07 -1330.99 3.72944e+13 3.94995e+07 14081.4 GPRESSAVG: 107900 3.34269e+13 -2.73279e+08 2008.34 -4.69634e+13 7.70915e+07 -1332.91 3.72944e+13 3.94995e+07 14076.5 ENERGY: 107900 7179.2911 12994.6556 5876.6190 83.7038 -31457.3466 99999999.9999 0.0000 0.0000 8402.5257 99999999.9999 300.0102 99999999.9999 99999999.9999 300.1187 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 107950 3.34269e+13 -2.73278e+08 2273.78 -4.69634e+13 7.70917e+07 -902.513 3.72944e+13 3.94992e+07 13569.6 GPRESSURE: 107950 3.34269e+13 -2.73278e+08 2290.21 -4.69634e+13 7.70917e+07 -920.617 3.72944e+13 3.94992e+07 13577.1 PRESSAVG: 107950 3.34269e+13 -2.73278e+08 2035.5 -4.69634e+13 7.70917e+07 -1093.02 3.72944e+13 3.9499e+07 14057.9 GPRESSAVG: 107950 3.34269e+13 -2.73278e+08 2037.96 -4.69634e+13 7.70917e+07 -1088.63 3.72944e+13 3.9499e+07 14054.1 ENERGY: 107950 7187.1585 13040.9511 5863.4887 89.0675 -31470.5547 99999999.9999 0.0000 0.0000 8389.7738 99999999.9999 299.5549 99999999.9999 99999999.9999 299.5880 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108000 3.34269e+13 -2.73278e+08 1214.19 -4.69634e+13 7.70922e+07 -1423.26 3.72944e+13 3.94991e+07 14320.1 GPRESSURE: 108000 3.34269e+13 -2.73278e+08 1216.62 -4.69634e+13 7.70923e+07 -1506.47 3.72944e+13 3.94992e+07 14261.4 PRESSAVG: 108000 3.34269e+13 -2.73278e+08 1906.72 -4.69634e+13 7.70915e+07 -1225.9 3.72944e+13 3.94991e+07 14519.9 GPRESSAVG: 108000 3.34269e+13 -2.73278e+08 1905.03 -4.69634e+13 7.70915e+07 -1230.64 3.72944e+13 3.94991e+07 14516.2 TIMING: 108000 CPU: 3637.43, 0.0332126/step Wall: 3637.43, 0.0332126/step, 1.31928 hours remaining, 71546 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 7205.4645 13065.1671 5854.7410 86.4191 -31433.4746 99999999.9999 0.0000 0.0000 8421.1164 99999999.9999 300.6739 99999999.9999 99999999.9999 300.6006 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108050 3.34269e+13 -2.73279e+08 2725.71 -4.69634e+13 7.70917e+07 -1306.32 3.72944e+13 3.94998e+07 13669.4 GPRESSURE: 108050 3.34269e+13 -2.73278e+08 2722.48 -4.69634e+13 7.70918e+07 -1214.5 3.72944e+13 3.94997e+07 13617.4 PRESSAVG: 108050 3.34269e+13 -2.73279e+08 1695.14 -4.69634e+13 7.70917e+07 -1227.25 3.72944e+13 3.94993e+07 14299.7 GPRESSAVG: 108050 3.34269e+13 -2.73279e+08 1699 -4.69634e+13 7.70917e+07 -1221.75 3.72944e+13 3.94993e+07 14292.6 ENERGY: 108050 7209.4345 12906.6917 5891.9300 94.8879 -31455.5049 99999999.9999 0.0000 0.0000 8477.2066 99999999.9999 302.6766 99999999.9999 99999999.9999 300.4100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108100 3.34269e+13 -2.73278e+08 1701.23 -4.69634e+13 7.70923e+07 -1676.29 3.72944e+13 3.94983e+07 15019.7 GPRESSURE: 108100 3.34269e+13 -2.73278e+08 1750.07 -4.69634e+13 7.70922e+07 -1790.63 3.72944e+13 3.94983e+07 15062.1 PRESSAVG: 108100 3.34269e+13 -2.73279e+08 2221.2 -4.69634e+13 7.70917e+07 -1548.67 3.72944e+13 3.94994e+07 14131.6 GPRESSAVG: 108100 3.34269e+13 -2.73279e+08 2217.05 -4.69634e+13 7.70916e+07 -1552.12 3.72944e+13 3.94994e+07 14133.6 ENERGY: 108100 7154.7588 13078.7637 5876.9601 87.6074 -31469.7529 99999999.9999 0.0000 0.0000 8425.0389 99999999.9999 300.8140 99999999.9999 99999999.9999 300.9382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108150 3.34269e+13 -2.73279e+08 1202.26 -4.69634e+13 7.70917e+07 -1215.68 3.72944e+13 3.94992e+07 13747.6 GPRESSURE: 108150 3.34269e+13 -2.73279e+08 1176.1 -4.69634e+13 7.70918e+07 -1155.4 3.72944e+13 3.94992e+07 13752.5 PRESSAVG: 108150 3.34269e+13 -2.73279e+08 1832.48 -4.69634e+13 7.70916e+07 -1190.48 3.72944e+13 3.94995e+07 14174.3 GPRESSAVG: 108150 3.34269e+13 -2.73279e+08 1835.09 -4.69634e+13 7.70916e+07 -1186.65 3.72944e+13 3.94995e+07 14169.7 ENERGY: 108150 7188.8648 13006.3711 5863.3885 92.7108 -31415.3020 99999999.9999 0.0000 0.0000 8443.6020 99999999.9999 301.4768 99999999.9999 99999999.9999 300.3478 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108200 3.34269e+13 -2.73278e+08 2736.33 -4.69634e+13 7.70917e+07 -554.538 3.72944e+13 3.95004e+07 14616.4 GPRESSURE: 108200 3.34269e+13 -2.73278e+08 2677.52 -4.69634e+13 7.70917e+07 -544.233 3.72944e+13 3.95004e+07 14598.4 PRESSAVG: 108200 3.34269e+13 -2.73278e+08 1843.94 -4.69634e+13 7.70918e+07 -1104.66 3.72944e+13 3.94993e+07 14329.5 GPRESSAVG: 108200 3.34269e+13 -2.73278e+08 1844.87 -4.69634e+13 7.70918e+07 -1102.04 3.72944e+13 3.94993e+07 14322.1 ENERGY: 108200 7195.2680 13056.7952 5887.7290 88.2893 -31441.4624 99999999.9999 0.0000 0.0000 8422.2060 99999999.9999 300.7128 99999999.9999 99999999.9999 299.9101 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108250 3.34269e+13 -2.73279e+08 2062.49 -4.69634e+13 7.70914e+07 -1528.55 3.72944e+13 3.94993e+07 14343.2 GPRESSURE: 108250 3.34269e+13 -2.73279e+08 2100.02 -4.69634e+13 7.70914e+07 -1582.01 3.72944e+13 3.94994e+07 14326.2 PRESSAVG: 108250 3.34269e+13 -2.73278e+08 2105.47 -4.69634e+13 7.70911e+07 -1213.7 3.72944e+13 3.94992e+07 14280 GPRESSAVG: 108250 3.34269e+13 -2.73278e+08 2104.76 -4.69634e+13 7.70911e+07 -1218.7 3.72944e+13 3.94992e+07 14279.6 ENERGY: 108250 7199.1442 13108.2047 5856.1183 90.4310 -31461.5639 99999999.9999 0.0000 0.0000 8384.4721 99999999.9999 299.3656 99999999.9999 99999999.9999 300.8291 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108300 3.34269e+13 -2.73279e+08 2176.64 -4.69634e+13 7.70919e+07 -1207.98 3.72944e+13 3.94981e+07 15475.9 GPRESSURE: 108300 3.34269e+13 -2.73279e+08 2149.3 -4.69634e+13 7.7092e+07 -1163.99 3.72944e+13 3.94981e+07 15486.5 PRESSAVG: 108300 3.34269e+13 -2.73279e+08 1862.42 -4.69634e+13 7.70913e+07 -1565.36 3.72944e+13 3.94996e+07 14500.6 GPRESSAVG: 108300 3.34269e+13 -2.73279e+08 1863.15 -4.69634e+13 7.70913e+07 -1560.46 3.72944e+13 3.94996e+07 14499.5 ENERGY: 108300 7154.1869 12912.5456 5878.3558 80.7847 -31450.0088 99999999.9999 0.0000 0.0000 8488.5015 99999999.9999 303.0799 99999999.9999 99999999.9999 300.5084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108350 3.34269e+13 -2.73278e+08 1665.34 -4.69634e+13 7.70924e+07 -709.698 3.72944e+13 3.94982e+07 13351.8 GPRESSURE: 108350 3.34269e+13 -2.73278e+08 1680.51 -4.69634e+13 7.70923e+07 -701.014 3.72944e+13 3.94983e+07 13366.8 PRESSAVG: 108350 3.34269e+13 -2.73279e+08 2019.62 -4.69634e+13 7.70912e+07 -1263.8 3.72944e+13 3.94991e+07 14388.9 GPRESSAVG: 108350 3.34269e+13 -2.73279e+08 2018.49 -4.69634e+13 7.70912e+07 -1269.26 3.72944e+13 3.94991e+07 14383.6 ENERGY: 108350 7208.2656 12995.1142 5870.3145 83.1700 -31430.7225 99999999.9999 0.0000 0.0000 8334.8397 99999999.9999 297.5935 99999999.9999 99999999.9999 299.1388 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3676.71 LOAD: AVG 3.00788 MAX 3.14515 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.976465 LDB: TIME 3676.71 LOAD: AVG 3.00788 MAX 3.06767 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.976465 PRESSURE: 108400 3.34269e+13 -2.73279e+08 2391.88 -4.69634e+13 7.70918e+07 -1491.29 3.72944e+13 3.95005e+07 15120.2 GPRESSURE: 108400 3.34269e+13 -2.73279e+08 2418.66 -4.69634e+13 7.70919e+07 -1523.41 3.72944e+13 3.95005e+07 15061.8 PRESSAVG: 108400 3.34269e+13 -2.73278e+08 1774.19 -4.69634e+13 7.70918e+07 -1021.52 3.72944e+13 3.94992e+07 14104.3 GPRESSAVG: 108400 3.34269e+13 -2.73278e+08 1773.84 -4.69634e+13 7.70918e+07 -1020.94 3.72944e+13 3.94992e+07 14098.3 ENERGY: 108400 7178.8320 12970.7658 5867.7536 93.7870 -31444.3597 99999999.9999 0.0000 0.0000 8346.6041 99999999.9999 298.0135 99999999.9999 99999999.9999 300.0903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108450 3.34269e+13 -2.73277e+08 1791.06 -4.69634e+13 7.70914e+07 -1177.16 3.72944e+13 3.94997e+07 13678.9 GPRESSURE: 108450 3.34269e+13 -2.73277e+08 1794.73 -4.69634e+13 7.70913e+07 -1137.63 3.72944e+13 3.94996e+07 13754.7 PRESSAVG: 108450 3.34269e+13 -2.73279e+08 1665.06 -4.69634e+13 7.70915e+07 -1291.53 3.72944e+13 3.94993e+07 14243 GPRESSAVG: 108450 3.34269e+13 -2.73279e+08 1667.44 -4.69634e+13 7.70915e+07 -1292.99 3.72944e+13 3.94993e+07 14240.6 ENERGY: 108450 7157.4459 13083.8600 5850.4534 86.9867 -31440.4204 99999999.9999 0.0000 0.0000 8299.5586 99999999.9999 296.3337 99999999.9999 99999999.9999 298.7105 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108500 3.34269e+13 -2.73278e+08 1890.98 -4.69634e+13 7.70905e+07 -1086.67 3.72944e+13 3.95002e+07 15267.9 GPRESSURE: 108500 3.34269e+13 -2.73278e+08 1888.3 -4.69634e+13 7.70904e+07 -1110.23 3.72944e+13 3.95002e+07 15256.1 PRESSAVG: 108500 3.34269e+13 -2.73279e+08 1923.4 -4.69634e+13 7.70914e+07 -1392.71 3.72944e+13 3.94995e+07 14078.7 GPRESSAVG: 108500 3.34269e+13 -2.73279e+08 1918.8 -4.69634e+13 7.70914e+07 -1391.28 3.72944e+13 3.94995e+07 14075.9 TIMING: 108500 CPU: 3654.08, 0.0333068/step Wall: 3654.08, 0.0333068/step, 1.31839 hours remaining, 71393 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108500 7220.5480 13009.5624 5867.4319 88.8412 -31427.5959 99999999.9999 0.0000 0.0000 8292.6242 99999999.9999 296.0862 99999999.9999 99999999.9999 297.9782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108550 3.34269e+13 -2.73278e+08 1781.01 -4.69634e+13 7.7091e+07 -1131.66 3.72944e+13 3.94989e+07 13449.8 GPRESSURE: 108550 3.34269e+13 -2.73278e+08 1743.39 -4.69634e+13 7.7091e+07 -1179.88 3.72944e+13 3.94989e+07 13506.2 PRESSAVG: 108550 3.34269e+13 -2.73278e+08 1857.17 -4.69634e+13 7.70915e+07 -1137.04 3.72944e+13 3.94995e+07 14402.2 GPRESSAVG: 108550 3.34269e+13 -2.73278e+08 1859.95 -4.69634e+13 7.70915e+07 -1137.97 3.72944e+13 3.94995e+07 14400.7 ENERGY: 108550 7190.3700 12881.4726 5852.3367 88.7206 -31445.8256 99999999.9999 0.0000 0.0000 8403.8484 99999999.9999 300.0574 99999999.9999 99999999.9999 297.5446 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108600 3.34269e+13 -2.73279e+08 2537.63 -4.69634e+13 7.70917e+07 -1507.4 3.72944e+13 3.94993e+07 14489.2 GPRESSURE: 108600 3.34269e+13 -2.73279e+08 2547.33 -4.69634e+13 7.70916e+07 -1485.91 3.72944e+13 3.94993e+07 14505.9 PRESSAVG: 108600 3.34269e+13 -2.73279e+08 2134.17 -4.69634e+13 7.70914e+07 -1221.74 3.72944e+13 3.94991e+07 14350.1 GPRESSAVG: 108600 3.34269e+13 -2.73279e+08 2130.61 -4.69634e+13 7.70914e+07 -1223.09 3.72944e+13 3.94991e+07 14346.4 ENERGY: 108600 7178.1586 13029.6037 5862.9740 83.7370 -31456.8456 99999999.9999 0.0000 0.0000 8345.6051 99999999.9999 297.9778 99999999.9999 99999999.9999 297.4741 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108650 3.34269e+13 -2.73278e+08 1785.88 -4.69634e+13 7.70912e+07 -1124.71 3.72944e+13 3.95004e+07 13861.4 GPRESSURE: 108650 3.34269e+13 -2.73278e+08 1746.57 -4.69634e+13 7.70912e+07 -1122.38 3.72944e+13 3.95003e+07 13825.4 PRESSAVG: 108650 3.34269e+13 -2.73279e+08 1783.42 -4.69634e+13 7.70917e+07 -1237.66 3.72944e+13 3.94994e+07 14340 GPRESSAVG: 108650 3.34269e+13 -2.73279e+08 1779.97 -4.69634e+13 7.70917e+07 -1237.81 3.72944e+13 3.94994e+07 14336.7 ENERGY: 108650 7216.9649 13008.5623 5825.2938 86.9491 -31412.5786 99999999.9999 0.0000 0.0000 8349.2575 99999999.9999 298.1082 99999999.9999 99999999.9999 298.5124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108700 3.34269e+13 -2.73279e+08 2193.15 -4.69634e+13 7.70912e+07 -1058.31 3.72944e+13 3.94975e+07 13103.5 GPRESSURE: 108700 3.34269e+13 -2.73279e+08 2216.96 -4.69634e+13 7.70912e+07 -1049.22 3.72944e+13 3.94975e+07 13098.8 PRESSAVG: 108700 3.34269e+13 -2.73279e+08 2167.07 -4.69634e+13 7.70912e+07 -1327.05 3.72944e+13 3.94993e+07 14505 GPRESSAVG: 108700 3.34269e+13 -2.73279e+08 2174.78 -4.69634e+13 7.70912e+07 -1318.6 3.72944e+13 3.94993e+07 14500.4 ENERGY: 108700 7189.9678 13069.2682 5850.5822 84.7203 -31427.5675 99999999.9999 0.0000 0.0000 8359.9700 99999999.9999 298.4907 99999999.9999 99999999.9999 298.4606 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108750 3.34269e+13 -2.73279e+08 1643.25 -4.69634e+13 7.70915e+07 -828.316 3.72944e+13 3.9499e+07 14458.4 GPRESSURE: 108750 3.34269e+13 -2.73279e+08 1627.61 -4.69634e+13 7.70915e+07 -840.969 3.72944e+13 3.9499e+07 14458.2 PRESSAVG: 108750 3.34269e+13 -2.73279e+08 1671.78 -4.69634e+13 7.70915e+07 -1011.72 3.72944e+13 3.94994e+07 14614.7 GPRESSAVG: 108750 3.34269e+13 -2.73279e+08 1672.27 -4.69634e+13 7.70915e+07 -1015.56 3.72944e+13 3.94994e+07 14612.5 ENERGY: 108750 7204.4850 12994.3214 5869.8819 94.6844 -31436.1920 99999999.9999 0.0000 0.0000 8383.0324 99999999.9999 299.3142 99999999.9999 99999999.9999 298.9241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108800 3.34269e+13 -2.73279e+08 1248.48 -4.69634e+13 7.70919e+07 -1563.27 3.72944e+13 3.94992e+07 14110.4 GPRESSURE: 108800 3.34269e+13 -2.73279e+08 1218.79 -4.69634e+13 7.7092e+07 -1611.34 3.72944e+13 3.94991e+07 14128.1 PRESSAVG: 108800 3.34269e+13 -2.73278e+08 2044.67 -4.69634e+13 7.70915e+07 -1324.85 3.72944e+13 3.94996e+07 13877.3 GPRESSAVG: 108800 3.34269e+13 -2.73278e+08 2039.34 -4.69634e+13 7.70915e+07 -1326.53 3.72944e+13 3.94996e+07 13871.8 ENERGY: 108800 7170.7719 13068.5949 5834.6119 104.7870 -31473.9762 99999999.9999 0.0000 0.0000 8245.2613 99999999.9999 294.3951 99999999.9999 99999999.9999 298.6222 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108850 3.34269e+13 -2.73279e+08 1815.02 -4.69634e+13 7.70911e+07 -1444.81 3.72944e+13 3.95003e+07 15474.9 GPRESSURE: 108850 3.34269e+13 -2.73279e+08 1853.73 -4.69634e+13 7.7091e+07 -1509.55 3.72944e+13 3.95003e+07 15410.6 PRESSAVG: 108850 3.34269e+13 -2.73279e+08 1800.4 -4.69634e+13 7.70915e+07 -1272.1 3.72944e+13 3.94995e+07 14030.2 GPRESSAVG: 108850 3.34269e+13 -2.73279e+08 1804.81 -4.69634e+13 7.70915e+07 -1273.61 3.72944e+13 3.94995e+07 14028.5 ENERGY: 108850 7184.7870 12975.1482 5827.0643 96.3192 -31454.4804 99999999.9999 0.0000 0.0000 8351.3074 99999999.9999 298.1814 99999999.9999 99999999.9999 298.0734 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108900 3.34269e+13 -2.73278e+08 2238.58 -4.69634e+13 7.70919e+07 -1393.61 3.72944e+13 3.94995e+07 14464.5 GPRESSURE: 108900 3.34269e+13 -2.73278e+08 2289.56 -4.69634e+13 7.70919e+07 -1378.15 3.72944e+13 3.94995e+07 14456.8 PRESSAVG: 108900 3.34269e+13 -2.73278e+08 2131.16 -4.69634e+13 7.70912e+07 -1282.79 3.72944e+13 3.94994e+07 14342.7 GPRESSAVG: 108900 3.34269e+13 -2.73278e+08 2132.21 -4.69634e+13 7.70912e+07 -1280.86 3.72944e+13 3.94994e+07 14340.4 ENERGY: 108900 7195.7768 12988.9570 5813.1636 105.9674 -31461.6084 99999999.9999 0.0000 0.0000 8356.0748 99999999.9999 298.3516 99999999.9999 99999999.9999 297.4713 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 108950 3.34269e+13 -2.73279e+08 2213.54 -4.69634e+13 7.70914e+07 -1078.8 3.72944e+13 3.95006e+07 12938.1 GPRESSURE: 108950 3.34269e+13 -2.73279e+08 2199.17 -4.69634e+13 7.70913e+07 -1113.24 3.72944e+13 3.95005e+07 12989.6 PRESSAVG: 108950 3.34269e+13 -2.73279e+08 2067.59 -4.69634e+13 7.70913e+07 -1473.62 3.72944e+13 3.94994e+07 14360.4 GPRESSAVG: 108950 3.34269e+13 -2.73279e+08 2063.78 -4.69634e+13 7.70913e+07 -1475.69 3.72944e+13 3.94994e+07 14359 ENERGY: 108950 7162.1277 13058.4243 5814.8350 105.4519 -31460.3299 99999999.9999 0.0000 0.0000 8306.7768 99999999.9999 296.5915 99999999.9999 99999999.9999 298.8349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109000 3.34269e+13 -2.73279e+08 1307.74 -4.69634e+13 7.70911e+07 -1452.93 3.72944e+13 3.94986e+07 15279.5 GPRESSURE: 109000 3.34269e+13 -2.73279e+08 1267.56 -4.69634e+13 7.70911e+07 -1446.82 3.72944e+13 3.94986e+07 15285.2 PRESSAVG: 109000 3.34269e+13 -2.73279e+08 1784.85 -4.69634e+13 7.70918e+07 -1054.02 3.72944e+13 3.94993e+07 14277.9 GPRESSAVG: 109000 3.34269e+13 -2.73279e+08 1785.61 -4.69634e+13 7.70917e+07 -1054.68 3.72944e+13 3.94993e+07 14273.9 TIMING: 109000 CPU: 3670.68, 0.0332003/step Wall: 3670.68, 0.0332003/step, 1.30957 hours remaining, 71591 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109000 7175.0966 12997.9753 5809.4549 91.0049 -31447.0218 99999999.9999 0.0000 0.0000 8371.6071 99999999.9999 298.9062 99999999.9999 99999999.9999 299.0589 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 PRESSURE: 109050 3.34269e+13 -2.73279e+08 2323.01 -4.69634e+13 7.70908e+07 -1416.86 3.72944e+13 3.94972e+07 14269.6 GPRESSURE: 109050 3.34269e+13 -2.73279e+08 2359.67 -4.69634e+13 7.70908e+07 -1324.76 3.72944e+13 3.94973e+07 14244.1 PRESSAVG: 109050 3.34269e+13 -2.73279e+08 1758.7 -4.69634e+13 7.70915e+07 -1363.38 3.72944e+13 3.94989e+07 14212.8 GPRESSAVG: 109050 3.34269e+13 -2.73279e+08 1755.1 -4.69634e+13 7.70915e+07 -1360.19 3.72944e+13 3.94989e+07 14206.1 ENERGY: 109050 7201.0413 12970.1828 5884.2627 87.6632 -31446.2908 99999999.9999 0.0000 0.0000 8354.7423 99999999.9999 298.3041 99999999.9999 99999999.9999 299.1491 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109100 3.34269e+13 -2.73279e+08 1419.36 -4.69634e+13 7.70905e+07 -1758.38 3.72944e+13 3.9498e+07 14600.6 GPRESSURE: 109100 3.34269e+13 -2.73279e+08 1416.82 -4.69634e+13 7.70905e+07 -1724.01 3.72944e+13 3.9498e+07 14607.6 PRESSAVG: 109100 3.34269e+13 -2.73279e+08 1794.62 -4.69634e+13 7.70916e+07 -1612.82 3.72944e+13 3.94992e+07 14566.6 GPRESSAVG: 109100 3.34269e+13 -2.73279e+08 1803.42 -4.69634e+13 7.70916e+07 -1612.87 3.72944e+13 3.94992e+07 14564.7 ENERGY: 109100 7167.5388 12979.6477 5857.4245 86.4255 -31445.5857 99999999.9999 0.0000 0.0000 8413.3861 99999999.9999 300.3979 99999999.9999 99999999.9999 298.7579 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109150 3.34269e+13 -2.73278e+08 1662.45 -4.69634e+13 7.70912e+07 -1493.66 3.72944e+13 3.95008e+07 12904.1 GPRESSURE: 109150 3.34269e+13 -2.73278e+08 1681.84 -4.69634e+13 7.70912e+07 -1486.09 3.72944e+13 3.95008e+07 12924 PRESSAVG: 109150 3.34269e+13 -2.73279e+08 1720.19 -4.69634e+13 7.70911e+07 -1206.96 3.72944e+13 3.94997e+07 13813.4 GPRESSAVG: 109150 3.34269e+13 -2.73279e+08 1713.58 -4.69634e+13 7.70911e+07 -1209.35 3.72944e+13 3.94997e+07 13807.8 ENERGY: 109150 7189.6874 12940.2774 5830.7036 86.2902 -31468.3998 99999999.9999 0.0000 0.0000 8388.9345 99999999.9999 299.5249 99999999.9999 99999999.9999 297.8053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109200 3.34269e+13 -2.73279e+08 1736.22 -4.69634e+13 7.7091e+07 -790.228 3.72944e+13 3.94994e+07 14067.6 GPRESSURE: 109200 3.34269e+13 -2.73279e+08 1727.33 -4.69634e+13 7.7091e+07 -741.783 3.72944e+13 3.94994e+07 14076.5 PRESSAVG: 109200 3.34269e+13 -2.73279e+08 1956.91 -4.69634e+13 7.70915e+07 -1093.64 3.72944e+13 3.94996e+07 14413.5 GPRESSAVG: 109200 3.34269e+13 -2.73279e+08 1962.02 -4.69634e+13 7.70915e+07 -1088.64 3.72944e+13 3.94996e+07 14415 ENERGY: 109200 7212.5342 12995.4951 5893.9877 81.1710 -31446.6862 99999999.9999 0.0000 0.0000 8293.5639 99999999.9999 296.1197 99999999.9999 99999999.9999 297.7595 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109250 3.34269e+13 -2.73278e+08 1003.84 -4.69634e+13 7.70921e+07 -1720.66 3.72944e+13 3.95001e+07 13178.2 GPRESSURE: 109250 3.34269e+13 -2.73278e+08 963.422 -4.69634e+13 7.70922e+07 -1703.93 3.72944e+13 3.95e+07 13139.7 PRESSAVG: 109250 3.34269e+13 -2.73278e+08 1828.78 -4.69634e+13 7.70911e+07 -1414.52 3.72944e+13 3.94996e+07 14370.3 GPRESSAVG: 109250 3.34269e+13 -2.73278e+08 1822.62 -4.69634e+13 7.70911e+07 -1413.83 3.72944e+13 3.94996e+07 14364.2 ENERGY: 109250 7227.0875 13045.6482 5808.6118 100.6969 -31422.5599 99999999.9999 0.0000 0.0000 8366.8670 99999999.9999 298.7370 99999999.9999 99999999.9999 298.7266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109300 3.34269e+13 -2.73278e+08 1701.66 -4.69634e+13 7.70924e+07 -988.384 3.72944e+13 3.94993e+07 14300.9 GPRESSURE: 109300 3.34269e+13 -2.73278e+08 1712.44 -4.69634e+13 7.70924e+07 -958.389 3.72944e+13 3.94993e+07 14376.1 PRESSAVG: 109300 3.34269e+13 -2.73278e+08 1965.21 -4.69634e+13 7.70919e+07 -962.837 3.72944e+13 3.94997e+07 14247.6 GPRESSAVG: 109300 3.34269e+13 -2.73278e+08 1970.02 -4.69634e+13 7.70919e+07 -964.436 3.72944e+13 3.94997e+07 14247.1 ENERGY: 109300 7207.3816 13051.7073 5810.9054 95.5357 -31445.8983 99999999.9999 0.0000 0.0000 8398.7475 99999999.9999 299.8753 99999999.9999 99999999.9999 300.5036 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109350 3.34269e+13 -2.73279e+08 2228.38 -4.69634e+13 7.7091e+07 -982.703 3.72944e+13 3.9499e+07 14762.8 GPRESSURE: 109350 3.34269e+13 -2.73279e+08 2174.9 -4.69634e+13 7.7091e+07 -973.627 3.72944e+13 3.9499e+07 14769.1 PRESSAVG: 109350 3.34269e+13 -2.73278e+08 1960.61 -4.69634e+13 7.70914e+07 -1401.94 3.72944e+13 3.94989e+07 14265.6 GPRESSAVG: 109350 3.34269e+13 -2.73278e+08 1959.8 -4.69634e+13 7.70913e+07 -1401.65 3.72944e+13 3.94989e+07 14260.2 ENERGY: 109350 7170.7721 13007.6475 5856.6112 89.2949 -31435.4367 99999999.9999 0.0000 0.0000 8514.6430 99999999.9999 304.0133 99999999.9999 99999999.9999 301.0312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109400 3.34269e+13 -2.73279e+08 2115.49 -4.69634e+13 7.7091e+07 -641.684 3.72944e+13 3.94996e+07 14622.9 GPRESSURE: 109400 3.34269e+13 -2.73279e+08 2136.38 -4.69634e+13 7.7091e+07 -665.525 3.72944e+13 3.94996e+07 14612.3 PRESSAVG: 109400 3.34269e+13 -2.73279e+08 1763.9 -4.69634e+13 7.70914e+07 -878.185 3.72944e+13 3.94998e+07 14207.8 GPRESSAVG: 109400 3.34269e+13 -2.73279e+08 1760.35 -4.69634e+13 7.70914e+07 -876.136 3.72944e+13 3.94999e+07 14204.6 ENERGY: 109400 7182.7043 13116.3072 5851.3867 88.1792 -31438.7220 99999999.9999 0.0000 0.0000 8403.1329 99999999.9999 300.0318 99999999.9999 99999999.9999 301.0505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109450 3.34269e+13 -2.73278e+08 2147.55 -4.69634e+13 7.70918e+07 -1024.6 3.72944e+13 3.94993e+07 14864.9 GPRESSURE: 109450 3.34269e+13 -2.73278e+08 2109.64 -4.69634e+13 7.70916e+07 -967.271 3.72944e+13 3.94994e+07 14919 PRESSAVG: 109450 3.34269e+13 -2.73279e+08 1997.41 -4.69634e+13 7.70914e+07 -1118.17 3.72944e+13 3.94992e+07 14454.5 GPRESSAVG: 109450 3.34269e+13 -2.73279e+08 1996.83 -4.69634e+13 7.70914e+07 -1120.01 3.72944e+13 3.94992e+07 14453.5 ENERGY: 109450 7155.0425 13053.5125 5837.4693 103.3104 -31433.7444 99999999.9999 0.0000 0.0000 8408.6100 99999999.9999 300.2274 99999999.9999 99999999.9999 301.0279 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109500 3.34269e+13 -2.73279e+08 1964.89 -4.69634e+13 7.70919e+07 -1587.18 3.72944e+13 3.94987e+07 15355.8 GPRESSURE: 109500 3.34269e+13 -2.73279e+08 1931.25 -4.69634e+13 7.70919e+07 -1597.28 3.72944e+13 3.94988e+07 15295.8 PRESSAVG: 109500 3.34269e+13 -2.73278e+08 2005.55 -4.69634e+13 7.70919e+07 -1553.04 3.72944e+13 3.94994e+07 14281.2 GPRESSAVG: 109500 3.34269e+13 -2.73278e+08 2004.43 -4.69634e+13 7.70919e+07 -1548.3 3.72944e+13 3.94994e+07 14278.8 TIMING: 109500 CPU: 3687.23, 0.033109/step Wall: 3687.23, 0.033109/step, 1.30137 hours remaining, 71353 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109500 7185.8438 13057.6516 5830.0927 99.4027 -31410.0170 99999999.9999 0.0000 0.0000 8407.9060 99999999.9999 300.2023 99999999.9999 99999999.9999 300.2801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109550 3.34269e+13 -2.73279e+08 1506.76 -4.69634e+13 7.70915e+07 -1181.73 3.72944e+13 3.94986e+07 13263.8 GPRESSURE: 109550 3.34269e+13 -2.73279e+08 1520.52 -4.69634e+13 7.70916e+07 -1243.64 3.72944e+13 3.94986e+07 13311.7 PRESSAVG: 109550 3.34269e+13 -2.73278e+08 1832.33 -4.69634e+13 7.70912e+07 -1301.12 3.72944e+13 3.94992e+07 14426.6 GPRESSAVG: 109550 3.34269e+13 -2.73278e+08 1833.96 -4.69634e+13 7.70912e+07 -1306.51 3.72944e+13 3.94993e+07 14421.1 ENERGY: 109550 7213.7333 12974.0402 5823.8230 87.7864 -31442.9332 99999999.9999 0.0000 0.0000 8417.6129 99999999.9999 300.5489 99999999.9999 99999999.9999 300.6558 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109600 3.34269e+13 -2.73278e+08 2446.28 -4.69634e+13 7.70921e+07 -870.012 3.72944e+13 3.95005e+07 14683.9 GPRESSURE: 109600 3.34269e+13 -2.73278e+08 2413.25 -4.69634e+13 7.70921e+07 -794.661 3.72944e+13 3.95005e+07 14617.1 PRESSAVG: 109600 3.34269e+13 -2.73279e+08 1920.05 -4.69634e+13 7.70917e+07 -1444.26 3.72944e+13 3.94992e+07 14209.2 GPRESSAVG: 109600 3.34269e+13 -2.73279e+08 1920.86 -4.69634e+13 7.70917e+07 -1440.94 3.72944e+13 3.94992e+07 14207.4 ENERGY: 109600 7195.9418 13007.9476 5890.5986 84.8088 -31427.8545 99999999.9999 0.0000 0.0000 8385.2033 99999999.9999 299.3917 99999999.9999 99999999.9999 300.5334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109650 3.34269e+13 -2.7328e+08 1864.84 -4.69634e+13 7.7092e+07 -806.326 3.72944e+13 3.95004e+07 14307.2 GPRESSURE: 109650 3.34269e+13 -2.73279e+08 1834.19 -4.69634e+13 7.7092e+07 -839.119 3.72944e+13 3.95005e+07 14308.2 PRESSAVG: 109650 3.34269e+13 -2.73278e+08 1780.61 -4.69634e+13 7.70916e+07 -887.156 3.72944e+13 3.94995e+07 14105.3 GPRESSAVG: 109650 3.34269e+13 -2.73278e+08 1783.46 -4.69634e+13 7.70916e+07 -890.333 3.72944e+13 3.94995e+07 14099.3 ENERGY: 109650 7180.0096 13036.7391 5842.4818 91.3262 -31443.8731 99999999.9999 0.0000 0.0000 8447.9589 99999999.9999 301.6323 99999999.9999 99999999.9999 301.7409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109700 3.34269e+13 -2.73278e+08 1681.58 -4.69634e+13 7.70925e+07 -1417.44 3.72944e+13 3.95003e+07 14161.6 GPRESSURE: 109700 3.34269e+13 -2.73278e+08 1670.86 -4.69634e+13 7.70926e+07 -1494.12 3.72944e+13 3.95004e+07 14160.5 PRESSAVG: 109700 3.34269e+13 -2.73279e+08 1893.87 -4.69634e+13 7.70918e+07 -1451.36 3.72944e+13 3.94993e+07 14268.9 GPRESSAVG: 109700 3.34269e+13 -2.73279e+08 1892.39 -4.69634e+13 7.70918e+07 -1455.89 3.72944e+13 3.94993e+07 14268.9 ENERGY: 109700 7227.5815 13060.6669 5814.0936 93.2490 -31444.0240 99999999.9999 0.0000 0.0000 8360.3133 99999999.9999 298.5030 99999999.9999 99999999.9999 300.4794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109750 3.34269e+13 -2.73278e+08 1954.39 -4.69634e+13 7.70915e+07 -1024.94 3.72944e+13 3.94987e+07 14689.6 GPRESSURE: 109750 3.34269e+13 -2.73279e+08 1923.88 -4.69634e+13 7.70916e+07 -1011.26 3.72944e+13 3.94987e+07 14651.3 PRESSAVG: 109750 3.34269e+13 -2.73278e+08 1884 -4.69634e+13 7.70911e+07 -954.929 3.72944e+13 3.94995e+07 14198.7 GPRESSAVG: 109750 3.34269e+13 -2.73278e+08 1883.77 -4.69634e+13 7.70911e+07 -950.403 3.72944e+13 3.94995e+07 14194.3 ENERGY: 109750 7175.1330 13028.6366 5863.7581 105.9341 -31459.3104 99999999.9999 0.0000 0.0000 8365.1899 99999999.9999 298.6771 99999999.9999 99999999.9999 300.2008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109800 3.34269e+13 -2.73278e+08 2100.05 -4.69634e+13 7.70915e+07 -600.6 3.72944e+13 3.94997e+07 13901.2 GPRESSURE: 109800 3.34269e+13 -2.73278e+08 2119.67 -4.69634e+13 7.70914e+07 -626.317 3.72944e+13 3.94998e+07 13890.8 PRESSAVG: 109800 3.34269e+13 -2.73279e+08 1944.75 -4.69634e+13 7.70916e+07 -1255.43 3.72944e+13 3.94992e+07 14098.2 GPRESSAVG: 109800 3.34269e+13 -2.73279e+08 1944.24 -4.69634e+13 7.70916e+07 -1253.59 3.72944e+13 3.94992e+07 14093.8 ENERGY: 109800 7174.1751 13067.1394 5853.3814 101.7416 -31475.8566 99999999.9999 0.0000 0.0000 8263.0856 99999999.9999 295.0315 99999999.9999 99999999.9999 299.3710 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109850 3.34269e+13 -2.73279e+08 2555.99 -4.69634e+13 7.70907e+07 -1015.62 3.72944e+13 3.94997e+07 13570.7 GPRESSURE: 109850 3.34269e+13 -2.73278e+08 2610.59 -4.69634e+13 7.70907e+07 -1079.5 3.72944e+13 3.94997e+07 13542.7 PRESSAVG: 109850 3.34269e+13 -2.73278e+08 1991.79 -4.69634e+13 7.70915e+07 -1488.57 3.72944e+13 3.94995e+07 14099.8 GPRESSAVG: 109850 3.34269e+13 -2.73278e+08 1990.58 -4.69634e+13 7.70915e+07 -1488.8 3.72944e+13 3.94995e+07 14096.7 ENERGY: 109850 7189.5828 12982.7733 5811.2499 87.3632 -31474.7712 99999999.9999 0.0000 0.0000 8321.0216 99999999.9999 297.1001 99999999.9999 99999999.9999 297.7683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109900 3.34269e+13 -2.73278e+08 2255.17 -4.69634e+13 7.70917e+07 -1252.66 3.72944e+13 3.94975e+07 13640.6 GPRESSURE: 109900 3.34269e+13 -2.73278e+08 2176.81 -4.69634e+13 7.70917e+07 -1296.52 3.72944e+13 3.94974e+07 13650.8 PRESSAVG: 109900 3.34269e+13 -2.73278e+08 2036.69 -4.69634e+13 7.70913e+07 -1270.94 3.72944e+13 3.94992e+07 14002.8 GPRESSAVG: 109900 3.34269e+13 -2.73278e+08 2038.42 -4.69634e+13 7.70913e+07 -1271.49 3.72944e+13 3.94992e+07 14000.8 ENERGY: 109900 7227.4220 13014.9459 5832.0558 88.0061 -31431.3858 99999999.9999 0.0000 0.0000 8277.4119 99999999.9999 295.5430 99999999.9999 99999999.9999 297.4466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 109950 3.34269e+13 -2.73278e+08 1873.16 -4.69634e+13 7.70919e+07 -1801.49 3.72944e+13 3.94983e+07 14558 GPRESSURE: 109950 3.34269e+13 -2.73278e+08 1908.53 -4.69634e+13 7.70919e+07 -1757.16 3.72944e+13 3.94981e+07 14564.3 PRESSAVG: 109950 3.34269e+13 -2.73279e+08 1712.91 -4.69634e+13 7.70917e+07 -1331.71 3.72944e+13 3.94994e+07 14563.3 GPRESSAVG: 109950 3.34269e+13 -2.73279e+08 1712.64 -4.69634e+13 7.70917e+07 -1331.87 3.72944e+13 3.94994e+07 14561.8 ENERGY: 109950 7195.9152 12985.6286 5822.3399 97.4534 -31422.0205 99999999.9999 0.0000 0.0000 8380.5524 99999999.9999 299.2256 99999999.9999 99999999.9999 297.5934 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110000 3.34269e+13 -2.7328e+08 1387.46 -4.69634e+13 7.70914e+07 -1602.29 3.72944e+13 3.94988e+07 15242 GPRESSURE: 110000 3.34269e+13 -2.7328e+08 1356.9 -4.69634e+13 7.70914e+07 -1562.81 3.72944e+13 3.94987e+07 15267.1 PRESSAVG: 110000 3.34269e+13 -2.73278e+08 1855.26 -4.69634e+13 7.70919e+07 -1279.03 3.72944e+13 3.9499e+07 14327.5 GPRESSAVG: 110000 3.34269e+13 -2.73278e+08 1852.24 -4.69634e+13 7.70919e+07 -1275.17 3.72944e+13 3.9499e+07 14323.3 TIMING: 110000 CPU: 3703.85, 0.0332266/step Wall: 3703.85, 0.0332266/step, 1.30137 hours remaining, 71589 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 7225.9319 12998.1876 5862.2853 85.3145 -31443.9251 99999999.9999 0.0000 0.0000 8312.2981 99999999.9999 296.7886 99999999.9999 99999999.9999 298.9471 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110050 3.34269e+13 -2.73279e+08 1693.71 -4.69634e+13 7.70909e+07 -1290.97 3.72944e+13 3.95e+07 13649.1 GPRESSURE: 110050 3.34269e+13 -2.73279e+08 1674.88 -4.69634e+13 7.70908e+07 -1297.14 3.72944e+13 3.95e+07 13649.5 PRESSAVG: 110050 3.34269e+13 -2.73279e+08 1966.08 -4.69634e+13 7.70915e+07 -1362.81 3.72944e+13 3.94995e+07 14310.8 GPRESSAVG: 110050 3.34269e+13 -2.73279e+08 1968.89 -4.69634e+13 7.70915e+07 -1370.62 3.72944e+13 3.94995e+07 14308 ENERGY: 110050 7233.1616 13013.9199 5796.1085 85.3179 -31425.2855 99999999.9999 0.0000 0.0000 8427.6796 99999999.9999 300.9083 99999999.9999 99999999.9999 298.3674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110100 3.34269e+13 -2.73278e+08 1832.15 -4.69634e+13 7.70922e+07 -644.123 3.72944e+13 3.95001e+07 13697.4 GPRESSURE: 110100 3.34269e+13 -2.73278e+08 1818.58 -4.69634e+13 7.70922e+07 -683.546 3.72944e+13 3.95001e+07 13704 PRESSAVG: 110100 3.34269e+13 -2.73279e+08 2017.15 -4.69634e+13 7.70913e+07 -1302.38 3.72944e+13 3.94993e+07 14400.5 GPRESSAVG: 110100 3.34269e+13 -2.73279e+08 2018.19 -4.69634e+13 7.70913e+07 -1297.45 3.72944e+13 3.94993e+07 14396.3 ENERGY: 110100 7193.5831 12999.9647 5826.8633 90.4463 -31408.8357 99999999.9999 0.0000 0.0000 8414.7135 99999999.9999 300.4453 99999999.9999 99999999.9999 300.3884 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110150 3.34269e+13 -2.73279e+08 1870.24 -4.69634e+13 7.70913e+07 -569.835 3.72944e+13 3.95001e+07 15027.7 GPRESSURE: 110150 3.34269e+13 -2.73279e+08 1906.89 -4.69634e+13 7.70913e+07 -639.896 3.72944e+13 3.95001e+07 15045.3 PRESSAVG: 110150 3.34269e+13 -2.73279e+08 1957.29 -4.69634e+13 7.70916e+07 -1289.11 3.72944e+13 3.94994e+07 14308.4 GPRESSAVG: 110150 3.34269e+13 -2.73278e+08 1956.35 -4.69634e+13 7.70916e+07 -1290.98 3.72944e+13 3.94994e+07 14301.5 ENERGY: 110150 7166.8099 13010.1007 5840.1306 88.4563 -31419.0678 99999999.9999 0.0000 0.0000 8441.3590 99999999.9999 301.3967 99999999.9999 99999999.9999 299.6048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110200 3.34269e+13 -2.73278e+08 2487.6 -4.69634e+13 7.70915e+07 -1138.32 3.72944e+13 3.95001e+07 15231.1 GPRESSURE: 110200 3.34269e+13 -2.73278e+08 2435 -4.69634e+13 7.70914e+07 -1237.34 3.72944e+13 3.95001e+07 15253.6 PRESSAVG: 110200 3.34269e+13 -2.73278e+08 1884 -4.69634e+13 7.70912e+07 -1037.67 3.72944e+13 3.94997e+07 14068.2 GPRESSAVG: 110200 3.34269e+13 -2.73278e+08 1889.11 -4.69634e+13 7.70912e+07 -1040.98 3.72944e+13 3.94997e+07 14065.9 ENERGY: 110200 7201.0792 13053.8929 5865.2076 85.3277 -31452.8765 99999999.9999 0.0000 0.0000 8376.6816 99999999.9999 299.0874 99999999.9999 99999999.9999 299.5259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110250 3.34269e+13 -2.73278e+08 943.009 -4.69634e+13 7.70915e+07 -1730.64 3.72944e+13 3.94977e+07 14084.1 GPRESSURE: 110250 3.34269e+13 -2.73279e+08 951.1 -4.69634e+13 7.70915e+07 -1685.9 3.72944e+13 3.94977e+07 14117.1 PRESSAVG: 110250 3.34269e+13 -2.73279e+08 1773.98 -4.69634e+13 7.70915e+07 -1231.55 3.72944e+13 3.94995e+07 14341.3 GPRESSAVG: 110250 3.34269e+13 -2.73279e+08 1771.76 -4.69634e+13 7.70915e+07 -1230.66 3.72944e+13 3.94995e+07 14339 ENERGY: 110250 7179.8047 13022.4930 5857.2480 87.8691 -31436.6894 99999999.9999 0.0000 0.0000 8364.3992 99999999.9999 298.6489 99999999.9999 99999999.9999 300.0507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110300 3.34269e+13 -2.73279e+08 1623.46 -4.69634e+13 7.70914e+07 -971.915 3.72944e+13 3.94982e+07 14328 GPRESSURE: 110300 3.34269e+13 -2.73279e+08 1635.06 -4.69634e+13 7.70915e+07 -1000.07 3.72944e+13 3.94982e+07 14313 PRESSAVG: 110300 3.34269e+13 -2.73278e+08 1600.37 -4.69634e+13 7.70913e+07 -1445.29 3.72944e+13 3.94995e+07 14076.9 GPRESSAVG: 110300 3.34269e+13 -2.73278e+08 1599.85 -4.69634e+13 7.70913e+07 -1450.05 3.72944e+13 3.94995e+07 14070.3 ENERGY: 110300 7256.1255 12930.7860 5857.5554 89.3291 -31424.5002 99999999.9999 0.0000 0.0000 8410.4648 99999999.9999 300.2936 99999999.9999 99999999.9999 299.8589 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110350 3.34269e+13 -2.73278e+08 1855.77 -4.69634e+13 7.70919e+07 -852.346 3.72944e+13 3.94977e+07 14522.9 GPRESSURE: 110350 3.34269e+13 -2.73278e+08 1838.18 -4.69634e+13 7.70919e+07 -958.853 3.72944e+13 3.94977e+07 14540.4 PRESSAVG: 110350 3.34269e+13 -2.73279e+08 1871.91 -4.69634e+13 7.70917e+07 -1300.75 3.72944e+13 3.94993e+07 14320.4 GPRESSAVG: 110350 3.34269e+13 -2.73279e+08 1873.28 -4.69634e+13 7.70917e+07 -1297.83 3.72944e+13 3.94993e+07 14321.2 ENERGY: 110350 7221.3437 12965.4228 5859.6970 95.6008 -31438.5768 99999999.9999 0.0000 0.0000 8476.4012 99999999.9999 302.6479 99999999.9999 99999999.9999 299.8146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110400 3.34269e+13 -2.73278e+08 1451.98 -4.69634e+13 7.70905e+07 -990.523 3.72944e+13 3.95009e+07 14502.2 GPRESSURE: 110400 3.34269e+13 -2.73278e+08 1478.17 -4.69634e+13 7.70905e+07 -886.816 3.72944e+13 3.95009e+07 14482.7 PRESSAVG: 110400 3.34269e+13 -2.73279e+08 1909.53 -4.69634e+13 7.70916e+07 -1520.05 3.72944e+13 3.94993e+07 14280.5 GPRESSAVG: 110400 3.34269e+13 -2.73279e+08 1912.14 -4.69634e+13 7.70916e+07 -1519.51 3.72944e+13 3.94993e+07 14276.4 ENERGY: 110400 7226.0924 12951.0123 5855.0459 90.0769 -31424.3155 99999999.9999 0.0000 0.0000 8443.1324 99999999.9999 301.4600 99999999.9999 99999999.9999 301.0396 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110450 3.34269e+13 -2.73278e+08 2125 -4.69634e+13 7.70906e+07 -967.069 3.72944e+13 3.94983e+07 14689.5 GPRESSURE: 110450 3.34269e+13 -2.73278e+08 2134.23 -4.69634e+13 7.70906e+07 -978.896 3.72944e+13 3.94984e+07 14651.9 PRESSAVG: 110450 3.34269e+13 -2.73279e+08 2278.49 -4.69634e+13 7.70915e+07 -1065.98 3.72944e+13 3.94994e+07 14346.3 GPRESSAVG: 110450 3.34269e+13 -2.73279e+08 2276.67 -4.69634e+13 7.70915e+07 -1063.44 3.72944e+13 3.94994e+07 14342.5 ENERGY: 110450 7135.4251 13138.6467 5827.9159 91.6194 -31409.5751 99999999.9999 0.0000 0.0000 8330.2153 99999999.9999 297.4283 99999999.9999 99999999.9999 301.1689 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110500 3.34269e+13 -2.73279e+08 2486.16 -4.69634e+13 7.7091e+07 -1236.47 3.72944e+13 3.95012e+07 13373.8 GPRESSURE: 110500 3.34269e+13 -2.73279e+08 2513.2 -4.69634e+13 7.7091e+07 -1242.66 3.72944e+13 3.95011e+07 13409.4 PRESSAVG: 110500 3.34269e+13 -2.73279e+08 1966.06 -4.69634e+13 7.70914e+07 -1339.35 3.72944e+13 3.94993e+07 14201.9 GPRESSAVG: 110500 3.34269e+13 -2.73279e+08 1963.57 -4.69634e+13 7.70914e+07 -1338.6 3.72944e+13 3.94993e+07 14196.8 TIMING: 110500 CPU: 3720.43, 0.0331623/step Wall: 3720.43, 0.0331623/step, 1.29425 hours remaining, 71396 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110500 7140.3017 13107.9158 5877.6399 100.4167 -31440.5585 99999999.9999 0.0000 0.0000 8405.3026 99999999.9999 300.1093 99999999.9999 99999999.9999 301.4080 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110550 3.34269e+13 -2.73278e+08 1685.79 -4.69634e+13 7.70917e+07 -1227.69 3.72944e+13 3.94997e+07 14901.9 GPRESSURE: 110550 3.34269e+13 -2.73278e+08 1782.43 -4.69634e+13 7.70917e+07 -1261.24 3.72944e+13 3.94997e+07 15033.7 PRESSAVG: 110550 3.34269e+13 -2.73279e+08 1857.37 -4.69634e+13 7.70916e+07 -1211.27 3.72944e+13 3.94993e+07 14405.4 GPRESSAVG: 110550 3.34269e+13 -2.73279e+08 1858.35 -4.69634e+13 7.70916e+07 -1215.74 3.72944e+13 3.94993e+07 14409.8 ENERGY: 110550 7190.0061 13065.5133 5898.3340 98.5255 -31415.6443 99999999.9999 0.0000 0.0000 8419.9919 99999999.9999 300.6338 99999999.9999 99999999.9999 301.5875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110600 3.34269e+13 -2.73278e+08 2415.23 -4.69634e+13 7.70923e+07 -1174.35 3.72944e+13 3.94992e+07 14432.2 GPRESSURE: 110600 3.34269e+13 -2.73278e+08 2385.62 -4.69634e+13 7.70922e+07 -1153.81 3.72944e+13 3.94992e+07 14445.3 PRESSAVG: 110600 3.34269e+13 -2.73278e+08 1992.28 -4.69634e+13 7.70916e+07 -1146.42 3.72944e+13 3.94993e+07 14113.8 GPRESSAVG: 110600 3.34269e+13 -2.73278e+08 1995.05 -4.69634e+13 7.70916e+07 -1149.25 3.72944e+13 3.94993e+07 14107.8 ENERGY: 110600 7210.5476 13104.3891 5856.0912 83.4605 -31425.9122 99999999.9999 0.0000 0.0000 8427.2726 99999999.9999 300.8937 99999999.9999 99999999.9999 301.8102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110650 3.34269e+13 -2.73278e+08 1287.58 -4.69634e+13 7.70922e+07 -1786.69 3.72944e+13 3.94989e+07 15381.6 GPRESSURE: 110650 3.34269e+13 -2.73278e+08 1236.75 -4.69634e+13 7.70922e+07 -1768.78 3.72944e+13 3.94988e+07 15369.4 PRESSAVG: 110650 3.34269e+13 -2.73278e+08 2027.32 -4.69634e+13 7.70913e+07 -1557.16 3.72944e+13 3.94992e+07 14588.9 GPRESSAVG: 110650 3.34269e+13 -2.73278e+08 2022.52 -4.69634e+13 7.70913e+07 -1549.76 3.72944e+13 3.94992e+07 14587.6 ENERGY: 110650 7196.6305 13054.1899 5856.3769 103.8275 -31400.9542 99999999.9999 0.0000 0.0000 8504.3945 99999999.9999 303.6474 99999999.9999 99999999.9999 302.5391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110700 3.34269e+13 -2.73279e+08 1872.37 -4.69634e+13 7.70921e+07 -1199.45 3.72944e+13 3.94995e+07 14522.3 GPRESSURE: 110700 3.34269e+13 -2.73279e+08 1877.87 -4.69634e+13 7.70922e+07 -1263.85 3.72944e+13 3.94994e+07 14617.5 PRESSAVG: 110700 3.34269e+13 -2.73279e+08 1668.81 -4.69634e+13 7.7092e+07 -1594.41 3.72944e+13 3.94997e+07 14297 GPRESSAVG: 110700 3.34269e+13 -2.73279e+08 1670.01 -4.69634e+13 7.7092e+07 -1598.33 3.72944e+13 3.94997e+07 14291.8 ENERGY: 110700 7210.3772 13083.4267 5848.6476 84.0484 -31404.7533 99999999.9999 0.0000 0.0000 8422.6774 99999999.9999 300.7297 99999999.9999 99999999.9999 302.7617 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110750 3.34269e+13 -2.73279e+08 2029.9 -4.69634e+13 7.70905e+07 -966.453 3.72944e+13 3.94991e+07 14235 GPRESSURE: 110750 3.34269e+13 -2.73279e+08 2043.8 -4.69634e+13 7.70905e+07 -965.261 3.72944e+13 3.94991e+07 14238.2 PRESSAVG: 110750 3.34269e+13 -2.73279e+08 1437.03 -4.69634e+13 7.70912e+07 -1170.23 3.72944e+13 3.94997e+07 14349.9 GPRESSAVG: 110750 3.34269e+13 -2.73279e+08 1439.3 -4.69634e+13 7.70911e+07 -1170.86 3.72944e+13 3.94997e+07 14348.1 ENERGY: 110750 7196.1717 13028.1535 5829.1370 92.7039 -31440.9255 99999999.9999 0.0000 0.0000 8462.5220 99999999.9999 302.1523 99999999.9999 99999999.9999 301.8714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110800 3.34269e+13 -2.73278e+08 2155.41 -4.69634e+13 7.70904e+07 -1344.59 3.72944e+13 3.95e+07 13511.3 GPRESSURE: 110800 3.34269e+13 -2.73279e+08 2139.46 -4.69634e+13 7.70905e+07 -1359.8 3.72944e+13 3.94999e+07 13489.6 PRESSAVG: 110800 3.34269e+13 -2.73278e+08 1977.34 -4.69634e+13 7.70917e+07 -1128.69 3.72944e+13 3.94995e+07 13867.4 GPRESSAVG: 110800 3.34269e+13 -2.73278e+08 1975.53 -4.69634e+13 7.70917e+07 -1127.94 3.72944e+13 3.94995e+07 13865.1 ENERGY: 110800 7209.6939 12958.0953 5840.3052 86.8454 -31424.9251 99999999.9999 0.0000 0.0000 8479.2841 99999999.9999 302.7508 99999999.9999 99999999.9999 301.0157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110850 3.34269e+13 -2.73279e+08 2339.65 -4.69634e+13 7.7091e+07 -1523.29 3.72944e+13 3.94996e+07 14500.3 GPRESSURE: 110850 3.34269e+13 -2.73279e+08 2329.04 -4.69634e+13 7.70911e+07 -1559.31 3.72944e+13 3.94995e+07 14424.3 PRESSAVG: 110850 3.34269e+13 -2.73279e+08 2204.15 -4.69634e+13 7.70912e+07 -1239.39 3.72944e+13 3.94991e+07 14402.6 GPRESSAVG: 110850 3.34269e+13 -2.73279e+08 2209.04 -4.69634e+13 7.70912e+07 -1242.74 3.72944e+13 3.94991e+07 14396.2 ENERGY: 110850 7192.7475 13158.1256 5821.8362 86.5406 -31431.6651 99999999.9999 0.0000 0.0000 8406.2510 99999999.9999 300.1432 99999999.9999 99999999.9999 301.8890 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110900 3.34269e+13 -2.73278e+08 1902.88 -4.69634e+13 7.70922e+07 -1752.92 3.72944e+13 3.94988e+07 13558 GPRESSURE: 110900 3.34269e+13 -2.73278e+08 1928.34 -4.69634e+13 7.70921e+07 -1752.62 3.72944e+13 3.94988e+07 13589.7 PRESSAVG: 110900 3.34269e+13 -2.73278e+08 1821.23 -4.69634e+13 7.70917e+07 -1335.19 3.72944e+13 3.94994e+07 14085.2 GPRESSAVG: 110900 3.34269e+13 -2.73278e+08 1825.59 -4.69634e+13 7.70917e+07 -1330.64 3.72944e+13 3.94994e+07 14081.1 ENERGY: 110900 7307.4746 13121.5394 5804.3524 91.0068 -31418.6235 99999999.9999 0.0000 0.0000 8362.7089 99999999.9999 298.5885 99999999.9999 99999999.9999 301.5674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 110950 3.34269e+13 -2.73279e+08 1750.58 -4.69634e+13 7.70927e+07 -945.999 3.72944e+13 3.94991e+07 14057.9 GPRESSURE: 110950 3.34269e+13 -2.73279e+08 1690.97 -4.69634e+13 7.70927e+07 -952.133 3.72944e+13 3.94991e+07 14083.2 PRESSAVG: 110950 3.34269e+13 -2.73279e+08 1885.76 -4.69634e+13 7.70918e+07 -1269.03 3.72944e+13 3.94991e+07 14430.3 GPRESSAVG: 110950 3.34269e+13 -2.73279e+08 1881.3 -4.69634e+13 7.70918e+07 -1273.04 3.72944e+13 3.94991e+07 14428.9 ENERGY: 110950 7120.2550 13092.7542 5813.7460 88.7673 -31408.6372 99999999.9999 0.0000 0.0000 8421.6171 99999999.9999 300.6918 99999999.9999 99999999.9999 301.7223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111000 3.34269e+13 -2.73279e+08 1958.13 -4.69634e+13 7.70923e+07 -1291.56 3.72944e+13 3.94997e+07 15096.8 GPRESSURE: 111000 3.34269e+13 -2.73279e+08 2008.07 -4.69634e+13 7.70923e+07 -1280.09 3.72944e+13 3.94997e+07 15091.7 PRESSAVG: 111000 3.34269e+13 -2.73279e+08 1896.82 -4.69634e+13 7.70916e+07 -1170.69 3.72944e+13 3.94993e+07 14200.1 GPRESSAVG: 111000 3.34269e+13 -2.73279e+08 1900.77 -4.69634e+13 7.70916e+07 -1172.34 3.72944e+13 3.94993e+07 14195.2 TIMING: 111000 CPU: 3737, 0.033152/step Wall: 3737, 0.033152/step, 1.28924 hours remaining, 71536 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111000 7207.1426 13150.5491 5807.6613 90.7691 -31447.9397 99999999.9999 0.0000 0.0000 8374.3363 99999999.9999 299.0037 99999999.9999 99999999.9999 300.9060 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111050 3.34269e+13 -2.73279e+08 2347.89 -4.69634e+13 7.70907e+07 -1069.36 3.72944e+13 3.94998e+07 12743.8 GPRESSURE: 111050 3.34269e+13 -2.73279e+08 2321.06 -4.69634e+13 7.70907e+07 -1023.61 3.72944e+13 3.94998e+07 12717.1 PRESSAVG: 111050 3.34269e+13 -2.73279e+08 1926.08 -4.69634e+13 7.70917e+07 -1375.91 3.72944e+13 3.94994e+07 14523.1 GPRESSAVG: 111050 3.34269e+13 -2.73279e+08 1923.98 -4.69634e+13 7.70917e+07 -1370.3 3.72944e+13 3.94994e+07 14519.4 ENERGY: 111050 7212.0298 12976.1500 5831.6928 90.6842 -31413.2900 99999999.9999 0.0000 0.0000 8428.2051 99999999.9999 300.9270 99999999.9999 99999999.9999 300.9359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111100 3.34269e+13 -2.73279e+08 1514.11 -4.69634e+13 7.7091e+07 -1559.79 3.72944e+13 3.94988e+07 13378.3 GPRESSURE: 111100 3.34269e+13 -2.73279e+08 1478.64 -4.69634e+13 7.7091e+07 -1497.57 3.72944e+13 3.94988e+07 13394.3 PRESSAVG: 111100 3.34269e+13 -2.73279e+08 1858.71 -4.69634e+13 7.70915e+07 -1473.41 3.72944e+13 3.94995e+07 14060.8 GPRESSAVG: 111100 3.34269e+13 -2.73279e+08 1855.83 -4.69634e+13 7.70914e+07 -1474.07 3.72944e+13 3.94995e+07 14057.3 ENERGY: 111100 7212.5856 12919.4570 5817.5553 81.8174 -31410.0788 99999999.9999 0.0000 0.0000 8434.9021 99999999.9999 301.1662 99999999.9999 99999999.9999 299.6366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111150 3.34269e+13 -2.73279e+08 1856.11 -4.69634e+13 7.70917e+07 -1316.59 3.72944e+13 3.94999e+07 15110.9 GPRESSURE: 111150 3.34269e+13 -2.73279e+08 1827.33 -4.69634e+13 7.70917e+07 -1255.93 3.72944e+13 3.94998e+07 15119.9 PRESSAVG: 111150 3.34269e+13 -2.73278e+08 1802.73 -4.69634e+13 7.70914e+07 -1156.33 3.72944e+13 3.94995e+07 14627.2 GPRESSAVG: 111150 3.34269e+13 -2.73278e+08 1807.78 -4.69634e+13 7.70914e+07 -1154.85 3.72944e+13 3.94995e+07 14627.2 ENERGY: 111150 7211.7631 13024.1110 5853.5160 88.8736 -31451.8262 99999999.9999 0.0000 0.0000 8395.6321 99999999.9999 299.7640 99999999.9999 99999999.9999 299.2493 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111200 3.34269e+13 -2.73279e+08 2564.52 -4.69634e+13 7.70913e+07 -1612.61 3.72944e+13 3.94999e+07 14528.2 GPRESSURE: 111200 3.34269e+13 -2.73279e+08 2499.63 -4.69634e+13 7.70913e+07 -1558.16 3.72944e+13 3.94999e+07 14507.9 PRESSAVG: 111200 3.34269e+13 -2.73278e+08 1816.42 -4.69634e+13 7.70916e+07 -1037.26 3.72944e+13 3.94994e+07 14388 GPRESSAVG: 111200 3.34269e+13 -2.73278e+08 1811.51 -4.69634e+13 7.70915e+07 -1033.96 3.72944e+13 3.94994e+07 14381.7 ENERGY: 111200 7254.2233 12929.5844 5828.6125 83.2956 -31421.5630 99999999.9999 0.0000 0.0000 8392.6682 99999999.9999 299.6582 99999999.9999 99999999.9999 299.8824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111250 3.34269e+13 -2.73279e+08 1183.67 -4.69634e+13 7.70919e+07 -1003.25 3.72944e+13 3.95006e+07 14347.9 GPRESSURE: 111250 3.34269e+13 -2.73279e+08 1138.86 -4.69634e+13 7.70919e+07 -998.154 3.72944e+13 3.95006e+07 14392.6 PRESSAVG: 111250 3.34269e+13 -2.73279e+08 2032.06 -4.69634e+13 7.70912e+07 -1110.67 3.72944e+13 3.94995e+07 13664 GPRESSAVG: 111250 3.34269e+13 -2.73279e+08 2032.04 -4.69634e+13 7.70912e+07 -1113.28 3.72944e+13 3.94995e+07 13661.2 ENERGY: 111250 7222.0646 13044.6243 5777.7839 102.4366 -31432.5889 99999999.9999 0.0000 0.0000 8435.9021 99999999.9999 301.2019 99999999.9999 99999999.9999 301.4897 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111300 3.34269e+13 -2.7328e+08 2569.56 -4.69634e+13 7.70918e+07 -1612.43 3.72944e+13 3.94992e+07 13945.9 GPRESSURE: 111300 3.34269e+13 -2.7328e+08 2627.56 -4.69634e+13 7.70918e+07 -1618.26 3.72944e+13 3.94993e+07 13995.7 PRESSAVG: 111300 3.34269e+13 -2.73279e+08 2029.1 -4.69634e+13 7.70911e+07 -1353.92 3.72944e+13 3.94994e+07 14513.5 GPRESSAVG: 111300 3.34269e+13 -2.73279e+08 2027.86 -4.69634e+13 7.70911e+07 -1355.28 3.72944e+13 3.94994e+07 14512.4 ENERGY: 111300 7212.4175 13094.7237 5835.0406 76.1357 -31451.3472 99999999.9999 0.0000 0.0000 8434.4455 99999999.9999 301.1499 99999999.9999 99999999.9999 300.4731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111350 3.34269e+13 -2.73278e+08 1770.76 -4.69634e+13 7.70918e+07 -1580.19 3.72944e+13 3.94991e+07 15794.7 GPRESSURE: 111350 3.34269e+13 -2.73278e+08 1740.45 -4.69634e+13 7.70918e+07 -1589.13 3.72944e+13 3.9499e+07 15764.4 PRESSAVG: 111350 3.34269e+13 -2.73279e+08 1692.71 -4.69634e+13 7.70918e+07 -1367.63 3.72944e+13 3.94998e+07 14278.4 GPRESSAVG: 111350 3.34269e+13 -2.73279e+08 1695.85 -4.69634e+13 7.70918e+07 -1369.98 3.72944e+13 3.94998e+07 14270.9 ENERGY: 111350 7191.6596 13014.1448 5828.0647 95.6630 -31404.9441 99999999.9999 0.0000 0.0000 8460.4648 99999999.9999 302.0789 99999999.9999 99999999.9999 301.3403 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111400 3.34269e+13 -2.73279e+08 1685.75 -4.69634e+13 7.70911e+07 -1226.42 3.72944e+13 3.94983e+07 15360.9 GPRESSURE: 111400 3.34269e+13 -2.73279e+08 1793.35 -4.69634e+13 7.70911e+07 -1296.25 3.72944e+13 3.94984e+07 15361.5 PRESSAVG: 111400 3.34269e+13 -2.73279e+08 1985.26 -4.69634e+13 7.70919e+07 -1448.27 3.72944e+13 3.94995e+07 14457.6 GPRESSAVG: 111400 3.34269e+13 -2.73279e+08 1984.18 -4.69634e+13 7.70919e+07 -1447.25 3.72944e+13 3.94995e+07 14454.6 ENERGY: 111400 7163.3742 12986.2226 5790.1779 97.0832 -31408.8167 99999999.9999 0.0000 0.0000 8536.4441 99999999.9999 304.7917 99999999.9999 99999999.9999 301.2288 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111450 3.34269e+13 -2.73279e+08 1751.36 -4.69634e+13 7.70915e+07 -975.125 3.72944e+13 3.95005e+07 14726.1 GPRESSURE: 111450 3.34269e+13 -2.73279e+08 1761.18 -4.69634e+13 7.70916e+07 -996.294 3.72944e+13 3.95005e+07 14769.4 PRESSAVG: 111450 3.34269e+13 -2.73278e+08 2047.93 -4.69634e+13 7.7091e+07 -1230.07 3.72944e+13 3.94992e+07 14325.9 GPRESSAVG: 111450 3.34269e+13 -2.73278e+08 2052.06 -4.69634e+13 7.7091e+07 -1226.36 3.72944e+13 3.94992e+07 14324.9 ENERGY: 111450 7156.8775 13018.9321 5809.9572 87.7649 -31432.8736 99999999.9999 0.0000 0.0000 8428.1361 99999999.9999 300.9246 99999999.9999 99999999.9999 300.7239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111500 3.34269e+13 -2.73278e+08 1951.77 -4.69634e+13 7.7092e+07 -1363.73 3.72944e+13 3.94992e+07 12936.2 GPRESSURE: 111500 3.34269e+13 -2.73278e+08 1922.84 -4.69634e+13 7.70921e+07 -1371.99 3.72944e+13 3.94993e+07 12885.9 PRESSAVG: 111500 3.34269e+13 -2.73279e+08 1784.49 -4.69634e+13 7.70916e+07 -1171.73 3.72944e+13 3.9499e+07 13985.9 GPRESSAVG: 111500 3.34269e+13 -2.73279e+08 1779.85 -4.69634e+13 7.70916e+07 -1173.36 3.72944e+13 3.9499e+07 13981.6 TIMING: 111500 CPU: 3753.61, 0.0332148/step Wall: 3753.61, 0.0332148/step, 1.28707 hours remaining, 71422 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111500 7176.4481 13096.7219 5807.4818 93.6749 -31449.6197 99999999.9999 0.0000 0.0000 8402.9782 99999999.9999 300.0263 99999999.9999 99999999.9999 300.7648 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111550 3.34269e+13 -2.73279e+08 1458.88 -4.69634e+13 7.70915e+07 -382.206 3.72944e+13 3.94996e+07 14874.2 GPRESSURE: 111550 3.34269e+13 -2.73279e+08 1521.21 -4.69634e+13 7.70916e+07 -398.579 3.72944e+13 3.94997e+07 14829.7 PRESSAVG: 111550 3.34269e+13 -2.73279e+08 1912.68 -4.69634e+13 7.70918e+07 -1116.9 3.72944e+13 3.94994e+07 14587.5 GPRESSAVG: 111550 3.34269e+13 -2.73279e+08 1915.24 -4.69634e+13 7.70918e+07 -1118.23 3.72944e+13 3.94994e+07 14579 ENERGY: 111550 7193.2006 13116.4122 5814.5043 86.4884 -31444.3836 99999999.9999 0.0000 0.0000 8294.3995 99999999.9999 296.1495 99999999.9999 99999999.9999 300.7902 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111600 3.34269e+13 -2.73278e+08 2096.63 -4.69634e+13 7.70919e+07 -1020.07 3.72944e+13 3.9499e+07 14071.2 GPRESSURE: 111600 3.34269e+13 -2.73278e+08 2059.81 -4.69634e+13 7.70918e+07 -1077.02 3.72944e+13 3.94991e+07 14097.5 PRESSAVG: 111600 3.34269e+13 -2.73279e+08 1630.89 -4.69634e+13 7.70912e+07 -1322.55 3.72944e+13 3.94995e+07 13963.9 GPRESSAVG: 111600 3.34269e+13 -2.73279e+08 1629.88 -4.69634e+13 7.70912e+07 -1323.59 3.72944e+13 3.94995e+07 13962.7 ENERGY: 111600 7220.2631 13019.2188 5834.5469 92.0707 -31443.2210 99999999.9999 0.0000 0.0000 8279.1101 99999999.9999 295.6036 99999999.9999 99999999.9999 299.1610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111650 3.34269e+13 -2.73278e+08 1963.48 -4.69634e+13 7.70918e+07 -1512.26 3.72944e+13 3.94994e+07 14070.5 GPRESSURE: 111650 3.34269e+13 -2.73278e+08 1940.29 -4.69634e+13 7.70918e+07 -1509.51 3.72944e+13 3.94994e+07 14064.2 PRESSAVG: 111650 3.34269e+13 -2.73278e+08 2268.77 -4.69634e+13 7.70913e+07 -1180.47 3.72944e+13 3.94993e+07 14307.6 GPRESSAVG: 111650 3.34269e+13 -2.73278e+08 2267.76 -4.69634e+13 7.70913e+07 -1178.15 3.72944e+13 3.94993e+07 14304.3 ENERGY: 111650 7144.4659 12992.9434 5847.6995 93.3417 -31436.2101 99999999.9999 0.0000 0.0000 8403.7732 99999999.9999 300.0547 99999999.9999 99999999.9999 299.3011 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111700 3.34269e+13 -2.7328e+08 1551.43 -4.69634e+13 7.70909e+07 -1321.95 3.72944e+13 3.9499e+07 14543.7 GPRESSURE: 111700 3.34269e+13 -2.7328e+08 1595.08 -4.69634e+13 7.70908e+07 -1381.34 3.72944e+13 3.94991e+07 14532.1 PRESSAVG: 111700 3.34269e+13 -2.73279e+08 2071.31 -4.69634e+13 7.70916e+07 -1133.67 3.72944e+13 3.94987e+07 14233.8 GPRESSAVG: 111700 3.34269e+13 -2.73279e+08 2071.2 -4.69634e+13 7.70916e+07 -1135.76 3.72944e+13 3.94987e+07 14228.3 ENERGY: 111700 7169.0336 12929.8126 5862.1962 95.0630 -31440.8189 99999999.9999 0.0000 0.0000 8455.6480 99999999.9999 301.9069 99999999.9999 99999999.9999 300.9855 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111750 3.34269e+13 -2.73279e+08 1943.38 -4.69634e+13 7.70916e+07 -1510.16 3.72944e+13 3.9499e+07 12926.1 GPRESSURE: 111750 3.34269e+13 -2.73279e+08 2065.4 -4.69634e+13 7.70917e+07 -1598.49 3.72944e+13 3.94991e+07 12964.3 PRESSAVG: 111750 3.34269e+13 -2.73278e+08 1868.71 -4.69634e+13 7.70915e+07 -1350.7 3.72944e+13 3.94992e+07 14527.8 GPRESSAVG: 111750 3.34269e+13 -2.73278e+08 1871.03 -4.69634e+13 7.70915e+07 -1349.35 3.72944e+13 3.94992e+07 14524.2 ENERGY: 111750 7192.9524 13030.3933 5837.3587 104.6583 -31433.4063 99999999.9999 0.0000 0.0000 8464.0029 99999999.9999 302.2052 99999999.9999 99999999.9999 300.4558 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111800 3.34269e+13 -2.7328e+08 1800.29 -4.69634e+13 7.70926e+07 -536.944 3.72944e+13 3.9499e+07 14808.3 GPRESSURE: 111800 3.34269e+13 -2.73279e+08 1801.29 -4.69634e+13 7.70927e+07 -628.801 3.72944e+13 3.94989e+07 14712.1 PRESSAVG: 111800 3.34269e+13 -2.73279e+08 1613.87 -4.69634e+13 7.70918e+07 -1230.73 3.72944e+13 3.94987e+07 13997.6 GPRESSAVG: 111800 3.34269e+13 -2.73279e+08 1610.69 -4.69634e+13 7.70918e+07 -1231.34 3.72944e+13 3.94987e+07 13993.6 ENERGY: 111800 7220.5704 12956.2421 5852.7069 95.1644 -31444.3118 99999999.9999 0.0000 0.0000 8465.9250 99999999.9999 302.2738 99999999.9999 99999999.9999 299.6531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111850 3.34269e+13 -2.73279e+08 2315.69 -4.69634e+13 7.70923e+07 -1972.87 3.72944e+13 3.94984e+07 13862.2 GPRESSURE: 111850 3.34269e+13 -2.73279e+08 2318.37 -4.69634e+13 7.70923e+07 -1966.62 3.72944e+13 3.94985e+07 13854.3 PRESSAVG: 111850 3.34269e+13 -2.73279e+08 1839.46 -4.69634e+13 7.70914e+07 -1013.67 3.72944e+13 3.94993e+07 14042.8 GPRESSAVG: 111850 3.34269e+13 -2.73279e+08 1839.89 -4.69634e+13 7.70914e+07 -1013.32 3.72944e+13 3.94993e+07 14040.2 ENERGY: 111850 7219.7944 12949.5889 5824.3740 94.9475 -31475.6736 99999999.9999 0.0000 0.0000 8474.7436 99999999.9999 302.5887 99999999.9999 99999999.9999 301.3012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111900 3.34269e+13 -2.73279e+08 2106.88 -4.69634e+13 7.70922e+07 -1531.38 3.72944e+13 3.9499e+07 13931.5 GPRESSURE: 111900 3.34269e+13 -2.73279e+08 2095.7 -4.69634e+13 7.70921e+07 -1515.6 3.72944e+13 3.9499e+07 13942.8 PRESSAVG: 111900 3.34269e+13 -2.73279e+08 1940.14 -4.69634e+13 7.70914e+07 -1678.33 3.72944e+13 3.94993e+07 14393.5 GPRESSAVG: 111900 3.34269e+13 -2.73279e+08 1943.54 -4.69634e+13 7.70914e+07 -1678.05 3.72944e+13 3.94993e+07 14389.7 ENERGY: 111900 7215.5560 12987.3507 5833.5602 90.6946 -31416.5428 99999999.9999 0.0000 0.0000 8444.5042 99999999.9999 301.5090 99999999.9999 99999999.9999 300.9271 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 111950 3.34269e+13 -2.73279e+08 1663.28 -4.69634e+13 7.70911e+07 -1217.33 3.72944e+13 3.94986e+07 14104.1 GPRESSURE: 111950 3.34269e+13 -2.73279e+08 1644.15 -4.69634e+13 7.70911e+07 -1218.29 3.72944e+13 3.94986e+07 14120.3 PRESSAVG: 111950 3.34269e+13 -2.73279e+08 2103.53 -4.69634e+13 7.70917e+07 -1134.89 3.72944e+13 3.94996e+07 14392.7 GPRESSAVG: 111950 3.34269e+13 -2.73279e+08 2101.93 -4.69634e+13 7.70917e+07 -1132.92 3.72944e+13 3.94996e+07 14391.8 ENERGY: 111950 7177.8462 13033.8439 5867.9810 86.8523 -31417.3308 99999999.9999 0.0000 0.0000 8371.6246 99999999.9999 298.9069 99999999.9999 99999999.9999 300.9120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112000 3.34269e+13 -2.73278e+08 1223.27 -4.69634e+13 7.70905e+07 -851.346 3.72944e+13 3.94991e+07 15213.1 GPRESSURE: 112000 3.34269e+13 -2.73278e+08 1199.05 -4.69634e+13 7.70906e+07 -866.029 3.72944e+13 3.9499e+07 15179.8 PRESSAVG: 112000 3.34269e+13 -2.73279e+08 1496.49 -4.69634e+13 7.70917e+07 -1265.24 3.72944e+13 3.94991e+07 14124.4 GPRESSAVG: 112000 3.34269e+13 -2.73279e+08 1496.2 -4.69634e+13 7.70917e+07 -1267.78 3.72944e+13 3.94991e+07 14121.9 TIMING: 112000 CPU: 3770.23, 0.0332443/step Wall: 3770.23, 0.0332443/step, 1.2836 hours remaining, 71550 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 7199.5607 13072.9574 5852.7086 96.2077 -31434.8773 99999999.9999 0.0000 0.0000 8425.8062 99999999.9999 300.8414 99999999.9999 99999999.9999 301.6281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112050 3.34269e+13 -2.73279e+08 1110.42 -4.69634e+13 7.70913e+07 -1735.29 3.72944e+13 3.95005e+07 13937.8 GPRESSURE: 112050 3.34269e+13 -2.73279e+08 1093.41 -4.69634e+13 7.70912e+07 -1651.64 3.72944e+13 3.95005e+07 13949.1 PRESSAVG: 112050 3.34269e+13 -2.73279e+08 1972.32 -4.69634e+13 7.70916e+07 -1386.8 3.72944e+13 3.94996e+07 14584.1 GPRESSAVG: 112050 3.34269e+13 -2.73279e+08 1970.43 -4.69634e+13 7.70916e+07 -1384.07 3.72944e+13 3.94996e+07 14580.4 ENERGY: 112050 7217.9311 13015.2402 5831.9583 86.0094 -31423.4376 99999999.9999 0.0000 0.0000 8543.7673 99999999.9999 305.0532 99999999.9999 99999999.9999 302.0266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112100 3.34269e+13 -2.73278e+08 1698.27 -4.69634e+13 7.7091e+07 -470.262 3.72944e+13 3.9499e+07 13912.6 GPRESSURE: 112100 3.34269e+13 -2.73278e+08 1668.78 -4.69634e+13 7.7091e+07 -483.65 3.72944e+13 3.94989e+07 13985 PRESSAVG: 112100 3.34269e+13 -2.73279e+08 1722.61 -4.69634e+13 7.70917e+07 -1349.42 3.72944e+13 3.94991e+07 14336.9 GPRESSAVG: 112100 3.34269e+13 -2.73279e+08 1720.65 -4.69634e+13 7.70917e+07 -1348.35 3.72944e+13 3.94991e+07 14334.9 ENERGY: 112100 7245.7548 13085.0562 5856.5003 87.3203 -31390.0124 99999999.9999 0.0000 0.0000 8404.9095 99999999.9999 300.0953 99999999.9999 99999999.9999 302.5507 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112150 3.34269e+13 -2.73279e+08 2178.47 -4.69634e+13 7.70924e+07 -918.522 3.72944e+13 3.94992e+07 14179.3 GPRESSURE: 112150 3.34269e+13 -2.73279e+08 2134.7 -4.69634e+13 7.70923e+07 -861.443 3.72944e+13 3.94994e+07 14192.7 PRESSAVG: 112150 3.34269e+13 -2.73278e+08 2095.05 -4.69634e+13 7.70912e+07 -1402.53 3.72944e+13 3.94994e+07 14050.1 GPRESSAVG: 112150 3.34269e+13 -2.73278e+08 2098.77 -4.69634e+13 7.70912e+07 -1400.4 3.72944e+13 3.94994e+07 14045.9 ENERGY: 112150 7234.5865 13111.3029 5875.8093 88.0144 -31438.4203 99999999.9999 0.0000 0.0000 8336.2910 99999999.9999 297.6453 99999999.9999 99999999.9999 300.7064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112200 3.34269e+13 -2.73279e+08 2200.42 -4.69634e+13 7.70917e+07 -1394.4 3.72944e+13 3.95003e+07 13151.1 GPRESSURE: 112200 3.34269e+13 -2.73279e+08 2201.66 -4.69634e+13 7.70917e+07 -1349.51 3.72944e+13 3.95003e+07 13141.1 PRESSAVG: 112200 3.34269e+13 -2.73279e+08 2032.05 -4.69634e+13 7.70916e+07 -938.247 3.72944e+13 3.94997e+07 14087.5 GPRESSAVG: 112200 3.34269e+13 -2.73279e+08 2027.96 -4.69634e+13 7.70916e+07 -939.543 3.72944e+13 3.94997e+07 14083 ENERGY: 112200 7228.4399 13088.9752 5877.9511 88.4336 -31436.7567 99999999.9999 0.0000 0.0000 8388.8827 99999999.9999 299.5230 99999999.9999 99999999.9999 300.4896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112250 3.34269e+13 -2.73278e+08 1573.93 -4.69634e+13 7.70905e+07 -1037.71 3.72944e+13 3.9499e+07 14580.8 GPRESSURE: 112250 3.34269e+13 -2.73278e+08 1559.97 -4.69634e+13 7.70905e+07 -1065.66 3.72944e+13 3.9499e+07 14604.4 PRESSAVG: 112250 3.34269e+13 -2.73279e+08 1957.72 -4.69634e+13 7.70914e+07 -1180.36 3.72944e+13 3.94999e+07 14315.1 GPRESSAVG: 112250 3.34269e+13 -2.73279e+08 1957.45 -4.69634e+13 7.70914e+07 -1181.11 3.72944e+13 3.94999e+07 14312.6 ENERGY: 112250 7175.3736 13094.5331 5847.2983 97.1831 -31426.9400 99999999.9999 0.0000 0.0000 8443.7703 99999999.9999 301.4828 99999999.9999 99999999.9999 301.8823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112300 3.34269e+13 -2.73278e+08 1698.11 -4.69634e+13 7.70913e+07 -641.269 3.72944e+13 3.94975e+07 15081.9 GPRESSURE: 112300 3.34269e+13 -2.73278e+08 1627.23 -4.69634e+13 7.70913e+07 -694.033 3.72944e+13 3.94975e+07 15116.7 PRESSAVG: 112300 3.34269e+13 -2.73278e+08 2072.59 -4.69634e+13 7.70916e+07 -1302.85 3.72944e+13 3.9499e+07 14342.5 GPRESSAVG: 112300 3.34269e+13 -2.73278e+08 2076.82 -4.69634e+13 7.70916e+07 -1303.72 3.72944e+13 3.9499e+07 14337.2 ENERGY: 112300 7184.1912 13094.1413 5828.8146 85.0567 -31440.3447 99999999.9999 0.0000 0.0000 8400.1249 99999999.9999 299.9244 99999999.9999 99999999.9999 300.7325 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112350 3.34269e+13 -2.73278e+08 1287.52 -4.69634e+13 7.70907e+07 -1194.8 3.72944e+13 3.94977e+07 13608.4 GPRESSURE: 112350 3.34269e+13 -2.73278e+08 1361.75 -4.69634e+13 7.70907e+07 -1126.2 3.72944e+13 3.94977e+07 13588 PRESSAVG: 112350 3.34269e+13 -2.73278e+08 1853.23 -4.69634e+13 7.70914e+07 -1302.04 3.72944e+13 3.94989e+07 14236.1 GPRESSAVG: 112350 3.34269e+13 -2.73278e+08 1852.57 -4.69634e+13 7.70914e+07 -1301.64 3.72944e+13 3.94989e+07 14234.6 ENERGY: 112350 7185.1315 13042.7720 5813.2648 97.5746 -31443.8892 99999999.9999 0.0000 0.0000 8506.8429 99999999.9999 303.7348 99999999.9999 99999999.9999 301.4835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3809.58 LOAD: AVG 3.00754 MAX 3.1634 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.976057 LDB: TIME 3809.59 LOAD: AVG 3.00754 MAX 3.0668 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.976057 PRESSURE: 112400 3.34269e+13 -2.73279e+08 2228.22 -4.69634e+13 7.70904e+07 -848.404 3.72944e+13 3.95003e+07 14422.2 GPRESSURE: 112400 3.34269e+13 -2.73279e+08 2254.88 -4.69634e+13 7.70904e+07 -952.114 3.72944e+13 3.95003e+07 14439.3 PRESSAVG: 112400 3.34269e+13 -2.73278e+08 2241.7 -4.69634e+13 7.70913e+07 -1237.98 3.72944e+13 3.94991e+07 14423 GPRESSAVG: 112400 3.34269e+13 -2.73278e+08 2241.13 -4.69634e+13 7.70913e+07 -1242.07 3.72944e+13 3.94991e+07 14420.3 ENERGY: 112400 7221.6757 13049.6178 5804.3593 104.2424 -31381.2750 99999999.9999 0.0000 0.0000 8339.6152 99999999.9999 297.7640 99999999.9999 99999999.9999 301.1984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112450 3.34269e+13 -2.73279e+08 1430.42 -4.69634e+13 7.70911e+07 -331.174 3.72944e+13 3.94985e+07 14870.7 GPRESSURE: 112450 3.34269e+13 -2.73279e+08 1374.06 -4.69634e+13 7.70912e+07 -310.839 3.72944e+13 3.94985e+07 14879.5 PRESSAVG: 112450 3.34269e+13 -2.73279e+08 1839.87 -4.69634e+13 7.70917e+07 -1000.43 3.72944e+13 3.94994e+07 13970.7 GPRESSAVG: 112450 3.34269e+13 -2.73279e+08 1836.56 -4.69634e+13 7.70917e+07 -1000.46 3.72944e+13 3.94994e+07 13967.6 ENERGY: 112450 7233.5278 12964.7646 5834.8855 93.1884 -31404.0162 99999999.9999 0.0000 0.0000 8442.7032 99999999.9999 301.4447 99999999.9999 99999999.9999 301.0014 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112500 3.34269e+13 -2.73279e+08 2496.97 -4.69634e+13 7.70912e+07 -1489.73 3.72944e+13 3.94981e+07 14274.9 GPRESSURE: 112500 3.34269e+13 -2.73279e+08 2506.96 -4.69634e+13 7.70912e+07 -1426.73 3.72944e+13 3.94981e+07 14204.1 PRESSAVG: 112500 3.34269e+13 -2.73279e+08 1725.82 -4.69634e+13 7.70914e+07 -1519.9 3.72944e+13 3.94991e+07 14365.7 GPRESSAVG: 112500 3.34269e+13 -2.73279e+08 1727.64 -4.69634e+13 7.70914e+07 -1517.94 3.72944e+13 3.94991e+07 14363.2 TIMING: 112500 CPU: 3786.94, 0.0334063/step Wall: 3786.94, 0.0334063/step, 1.28522 hours remaining, 71371 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112500 7219.7482 13032.1611 5833.6022 93.2489 -31422.6902 99999999.9999 0.0000 0.0000 8422.5675 99999999.9999 300.7258 99999999.9999 99999999.9999 300.6006 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112550 3.34269e+13 -2.73279e+08 1543.27 -4.69634e+13 7.70908e+07 -1107.25 3.72944e+13 3.94998e+07 15206.1 GPRESSURE: 112550 3.34269e+13 -2.73279e+08 1525.2 -4.69634e+13 7.70909e+07 -1126.5 3.72944e+13 3.94998e+07 15156.3 PRESSAVG: 112550 3.34269e+13 -2.73279e+08 1653.76 -4.69634e+13 7.70916e+07 -1331.87 3.72944e+13 3.94991e+07 14346.8 GPRESSAVG: 112550 3.34269e+13 -2.73279e+08 1655.32 -4.69634e+13 7.70916e+07 -1330.35 3.72944e+13 3.94991e+07 14337 ENERGY: 112550 7187.1392 13000.7536 5845.0269 93.3658 -31436.9179 99999999.9999 0.0000 0.0000 8446.8766 99999999.9999 301.5937 99999999.9999 99999999.9999 300.2787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112600 3.34269e+13 -2.7328e+08 2471.4 -4.69634e+13 7.70917e+07 -2221.36 3.72944e+13 3.94989e+07 14464.1 GPRESSURE: 112600 3.34269e+13 -2.7328e+08 2522.11 -4.69634e+13 7.70917e+07 -2125 3.72944e+13 3.9499e+07 14515 PRESSAVG: 112600 3.34269e+13 -2.73279e+08 1955.4 -4.69634e+13 7.70915e+07 -1277.06 3.72944e+13 3.94996e+07 14072.7 GPRESSAVG: 112600 3.34269e+13 -2.73279e+08 1954.36 -4.69634e+13 7.70915e+07 -1278.68 3.72944e+13 3.94996e+07 14074.6 ENERGY: 112600 7190.3123 13006.1801 5815.5961 97.5718 -31425.5929 99999999.9999 0.0000 0.0000 8420.8137 99999999.9999 300.6631 99999999.9999 99999999.9999 299.6877 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112650 3.34269e+13 -2.73278e+08 1738.15 -4.69634e+13 7.70913e+07 -853.774 3.72944e+13 3.95007e+07 15568.2 GPRESSURE: 112650 3.34269e+13 -2.73278e+08 1819.58 -4.69634e+13 7.70913e+07 -917.498 3.72944e+13 3.95007e+07 15543.4 PRESSAVG: 112650 3.34269e+13 -2.73279e+08 1992.03 -4.69634e+13 7.70917e+07 -1363.66 3.72944e+13 3.9499e+07 14463.2 GPRESSAVG: 112650 3.34269e+13 -2.73279e+08 1993.49 -4.69634e+13 7.70917e+07 -1365.62 3.72944e+13 3.9499e+07 14460.4 ENERGY: 112650 7209.8545 13051.9693 5838.2896 91.1428 -31441.2046 99999999.9999 0.0000 0.0000 8377.9779 99999999.9999 299.1337 99999999.9999 99999999.9999 299.7465 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112700 3.34269e+13 -2.73278e+08 890.067 -4.69634e+13 7.7091e+07 -865.68 3.72944e+13 3.94988e+07 14294.8 GPRESSURE: 112700 3.34269e+13 -2.73279e+08 961.332 -4.69634e+13 7.7091e+07 -899.503 3.72944e+13 3.94988e+07 14298.9 PRESSAVG: 112700 3.34269e+13 -2.73279e+08 1616.35 -4.69634e+13 7.70912e+07 -1282.45 3.72944e+13 3.94997e+07 14408.7 GPRESSAVG: 112700 3.34269e+13 -2.73279e+08 1614.28 -4.69634e+13 7.70912e+07 -1280.57 3.72944e+13 3.94997e+07 14404.4 ENERGY: 112700 7232.5431 13021.5974 5848.4495 87.9300 -31424.3301 99999999.9999 0.0000 0.0000 8467.8127 99999999.9999 302.3412 99999999.9999 99999999.9999 301.0921 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112750 3.34269e+13 -2.73278e+08 2321.28 -4.69634e+13 7.70915e+07 -738.998 3.72944e+13 3.9499e+07 14554.3 GPRESSURE: 112750 3.34269e+13 -2.73278e+08 2269.84 -4.69634e+13 7.70915e+07 -823.869 3.72944e+13 3.94991e+07 14536.3 PRESSAVG: 112750 3.34269e+13 -2.73279e+08 2061.82 -4.69634e+13 7.70916e+07 -1311.04 3.72944e+13 3.94997e+07 14257.7 GPRESSAVG: 112750 3.34269e+13 -2.73279e+08 2059.01 -4.69634e+13 7.70916e+07 -1312.84 3.72944e+13 3.94997e+07 14254.7 ENERGY: 112750 7263.0351 13024.2903 5844.6550 83.5897 -31403.0411 99999999.9999 0.0000 0.0000 8371.1343 99999999.9999 298.8893 99999999.9999 99999999.9999 301.3165 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112800 3.34269e+13 -2.73278e+08 1303.9 -4.69634e+13 7.70917e+07 -667.755 3.72944e+13 3.94998e+07 13624.1 GPRESSURE: 112800 3.34269e+13 -2.73278e+08 1241.29 -4.69634e+13 7.70918e+07 -695.915 3.72944e+13 3.94999e+07 13611.8 PRESSAVG: 112800 3.34269e+13 -2.73278e+08 1960.02 -4.69634e+13 7.70914e+07 -1192.77 3.72944e+13 3.94991e+07 14293.3 GPRESSAVG: 112800 3.34269e+13 -2.73278e+08 1958.6 -4.69634e+13 7.70914e+07 -1192.23 3.72944e+13 3.94991e+07 14288.3 ENERGY: 112800 7223.6538 13026.5619 5871.5935 90.7700 -31404.2629 99999999.9999 0.0000 0.0000 8363.3637 99999999.9999 298.6119 99999999.9999 99999999.9999 301.9861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112850 3.34269e+13 -2.73279e+08 1537.48 -4.69634e+13 7.70927e+07 -1219.3 3.72944e+13 3.94994e+07 14509.3 GPRESSURE: 112850 3.34269e+13 -2.73279e+08 1551.73 -4.69634e+13 7.70927e+07 -1248.12 3.72944e+13 3.94993e+07 14548.6 PRESSAVG: 112850 3.34269e+13 -2.73278e+08 1975.12 -4.69634e+13 7.70916e+07 -1170.22 3.72944e+13 3.94996e+07 14192.6 GPRESSAVG: 112850 3.34269e+13 -2.73278e+08 1977.73 -4.69634e+13 7.70916e+07 -1168.8 3.72944e+13 3.94996e+07 14189.6 ENERGY: 112850 7214.2572 13162.4242 5840.5618 95.6427 -31438.1644 99999999.9999 0.0000 0.0000 8484.4249 99999999.9999 302.9344 99999999.9999 99999999.9999 302.8766 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112900 3.34269e+13 -2.7328e+08 2433.83 -4.69634e+13 7.70923e+07 -2087.56 3.72944e+13 3.94991e+07 15469.7 GPRESSURE: 112900 3.34269e+13 -2.7328e+08 2382.52 -4.69634e+13 7.70923e+07 -2011.92 3.72944e+13 3.94992e+07 15472.7 PRESSAVG: 112900 3.34269e+13 -2.73279e+08 1960.57 -4.69634e+13 7.70916e+07 -1294.43 3.72944e+13 3.94995e+07 14397.4 GPRESSAVG: 112900 3.34269e+13 -2.73279e+08 1958.69 -4.69634e+13 7.70916e+07 -1290.2 3.72944e+13 3.94995e+07 14394.3 ENERGY: 112900 7229.9276 13122.4174 5856.0007 96.2755 -31422.4522 99999999.9999 0.0000 0.0000 8528.5151 99999999.9999 304.5086 99999999.9999 99999999.9999 304.6562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 112950 3.34269e+13 -2.73279e+08 2417.85 -4.69634e+13 7.70921e+07 -1551.19 3.72944e+13 3.9498e+07 14886.7 GPRESSURE: 112950 3.34269e+13 -2.73279e+08 2419.52 -4.69634e+13 7.7092e+07 -1494.29 3.72944e+13 3.9498e+07 14837.8 PRESSAVG: 112950 3.34269e+13 -2.73279e+08 1783.35 -4.69634e+13 7.70916e+07 -1363.97 3.72944e+13 3.94993e+07 14608.5 GPRESSAVG: 112950 3.34269e+13 -2.73279e+08 1779.81 -4.69634e+13 7.70916e+07 -1369.02 3.72944e+13 3.94993e+07 14603.8 ENERGY: 112950 7243.1275 13063.7318 5852.7936 92.6664 -31428.4883 99999999.9999 0.0000 0.0000 8510.8183 99999999.9999 303.8767 99999999.9999 99999999.9999 304.2534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113000 3.34269e+13 -2.73277e+08 1669.41 -4.69634e+13 7.7091e+07 -1371.07 3.72944e+13 3.94994e+07 14122.9 GPRESSURE: 113000 3.34269e+13 -2.73277e+08 1654.06 -4.69634e+13 7.7091e+07 -1391.46 3.72944e+13 3.94993e+07 14129.1 PRESSAVG: 113000 3.34269e+13 -2.73279e+08 1876.03 -4.69634e+13 7.70917e+07 -1209.51 3.72944e+13 3.94993e+07 14278.2 GPRESSAVG: 113000 3.34269e+13 -2.73279e+08 1877.83 -4.69634e+13 7.70917e+07 -1206.2 3.72944e+13 3.94993e+07 14275.4 TIMING: 113000 CPU: 3803.52, 0.0331585/step Wall: 3803.52, 0.0331585/step, 1.27108 hours remaining, 71487 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 113000 7146.3255 13100.2994 5872.1530 89.1945 -31430.9247 99999999.9999 0.0000 0.0000 8525.0710 99999999.9999 304.3856 99999999.9999 99999999.9999 303.7801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113050 3.34269e+13 -2.73279e+08 2133.37 -4.69634e+13 7.70912e+07 -555.339 3.72944e+13 3.94994e+07 14084 GPRESSURE: 113050 3.34269e+13 -2.73279e+08 2142.52 -4.69634e+13 7.70912e+07 -610.76 3.72944e+13 3.94993e+07 14046.5 PRESSAVG: 113050 3.34269e+13 -2.73278e+08 1769.87 -4.69634e+13 7.70915e+07 -1247.1 3.72944e+13 3.94993e+07 14249.3 GPRESSAVG: 113050 3.34269e+13 -2.73278e+08 1772.66 -4.69634e+13 7.70915e+07 -1252.02 3.72944e+13 3.94993e+07 14243.7 ENERGY: 113050 7153.9829 13079.8197 5871.6542 92.9485 -31458.5266 99999999.9999 0.0000 0.0000 8490.5942 99999999.9999 303.1546 99999999.9999 99999999.9999 304.3124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113100 3.34269e+13 -2.73278e+08 1500.72 -4.69634e+13 7.70914e+07 -1228.19 3.72944e+13 3.94997e+07 13569.6 GPRESSURE: 113100 3.34269e+13 -2.73278e+08 1440.49 -4.69634e+13 7.70914e+07 -1254.31 3.72944e+13 3.94997e+07 13596.4 PRESSAVG: 113100 3.34269e+13 -2.73279e+08 1973.39 -4.69634e+13 7.70918e+07 -1162.5 3.72944e+13 3.94992e+07 14498.1 GPRESSAVG: 113100 3.34269e+13 -2.73279e+08 1974.32 -4.69634e+13 7.70918e+07 -1161.8 3.72944e+13 3.94992e+07 14495.6 ENERGY: 113100 7218.5278 13110.4221 5852.0701 74.7145 -31442.0338 99999999.9999 0.0000 0.0000 8489.6811 99999999.9999 303.1220 99999999.9999 99999999.9999 303.1757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113150 3.34269e+13 -2.73278e+08 2319.01 -4.69634e+13 7.70915e+07 -957.487 3.72944e+13 3.95003e+07 14991.8 GPRESSURE: 113150 3.34269e+13 -2.73278e+08 2265.09 -4.69634e+13 7.70915e+07 -927.814 3.72944e+13 3.95003e+07 14964.3 PRESSAVG: 113150 3.34269e+13 -2.73278e+08 1900.18 -4.69634e+13 7.70919e+07 -1267.31 3.72944e+13 3.94995e+07 14414.3 GPRESSAVG: 113150 3.34269e+13 -2.73278e+08 1897.96 -4.69634e+13 7.70919e+07 -1268.74 3.72944e+13 3.94995e+07 14408.9 ENERGY: 113150 7239.7074 13059.3497 5842.0602 95.2158 -31434.9445 99999999.9999 0.0000 0.0000 8512.9512 99999999.9999 303.9529 99999999.9999 99999999.9999 303.5979 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113200 3.34269e+13 -2.73279e+08 2717.87 -4.69634e+13 7.70929e+07 -619.504 3.72944e+13 3.94994e+07 15198.3 GPRESSURE: 113200 3.34269e+13 -2.73279e+08 2751.52 -4.69634e+13 7.70929e+07 -636.26 3.72944e+13 3.94994e+07 15197.5 PRESSAVG: 113200 3.34269e+13 -2.73279e+08 2175.76 -4.69634e+13 7.70916e+07 -1127.16 3.72944e+13 3.94994e+07 14204.4 GPRESSAVG: 113200 3.34269e+13 -2.73279e+08 2174.78 -4.69634e+13 7.70916e+07 -1125.71 3.72944e+13 3.94994e+07 14200.5 ENERGY: 113200 7197.1804 13134.1918 5822.4821 85.0351 -31448.2185 99999999.9999 0.0000 0.0000 8467.6341 99999999.9999 302.3348 99999999.9999 99999999.9999 301.9087 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113250 3.34269e+13 -2.73279e+08 1589.32 -4.69634e+13 7.70919e+07 -1320.34 3.72944e+13 3.94988e+07 13925.4 GPRESSURE: 113250 3.34269e+13 -2.73279e+08 1564.78 -4.69634e+13 7.70919e+07 -1349.18 3.72944e+13 3.94988e+07 13919.2 PRESSAVG: 113250 3.34269e+13 -2.73278e+08 1877.3 -4.69634e+13 7.70914e+07 -1067.18 3.72944e+13 3.94996e+07 14043.8 GPRESSAVG: 113250 3.34269e+13 -2.73278e+08 1876.73 -4.69634e+13 7.70914e+07 -1065.94 3.72944e+13 3.94996e+07 14042.1 ENERGY: 113250 7219.6669 13096.1584 5856.2943 96.9327 -31440.6772 99999999.9999 0.0000 0.0000 8464.8666 99999999.9999 302.2360 99999999.9999 99999999.9999 303.2944 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113300 3.34269e+13 -2.7328e+08 2115.34 -4.69634e+13 7.70922e+07 -1712.63 3.72944e+13 3.94995e+07 14076.7 GPRESSURE: 113300 3.34269e+13 -2.73279e+08 2113.39 -4.69634e+13 7.70922e+07 -1699.43 3.72944e+13 3.94996e+07 14088.2 PRESSAVG: 113300 3.34269e+13 -2.73279e+08 1851.56 -4.69634e+13 7.70914e+07 -1561.24 3.72944e+13 3.94992e+07 14260.5 GPRESSAVG: 113300 3.34269e+13 -2.73279e+08 1850.94 -4.69634e+13 7.70914e+07 -1560.76 3.72944e+13 3.94992e+07 14258.6 ENERGY: 113300 7238.0563 13071.2841 5849.1193 99.3276 -31453.0616 99999999.9999 0.0000 0.0000 8427.9352 99999999.9999 300.9174 99999999.9999 99999999.9999 302.4118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113350 3.34269e+13 -2.73279e+08 1991.35 -4.69634e+13 7.70902e+07 -981.325 3.72944e+13 3.94983e+07 13858.2 GPRESSURE: 113350 3.34269e+13 -2.73279e+08 1975.06 -4.69634e+13 7.70903e+07 -925.739 3.72944e+13 3.94983e+07 13823.8 PRESSAVG: 113350 3.34269e+13 -2.73279e+08 1831.69 -4.69634e+13 7.70916e+07 -1278.91 3.72944e+13 3.94987e+07 14119.5 GPRESSAVG: 113350 3.34269e+13 -2.73279e+08 1832.5 -4.69634e+13 7.70916e+07 -1278.06 3.72944e+13 3.94987e+07 14112.3 ENERGY: 113350 7220.2057 13168.8420 5884.9528 95.2081 -31439.8380 99999999.9999 0.0000 0.0000 8480.6327 99999999.9999 302.7990 99999999.9999 99999999.9999 304.8356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113400 3.34269e+13 -2.73279e+08 1354.76 -4.69634e+13 7.70915e+07 -714.324 3.72944e+13 3.94992e+07 14920.4 GPRESSURE: 113400 3.34269e+13 -2.73279e+08 1377.26 -4.69634e+13 7.70914e+07 -785.408 3.72944e+13 3.94992e+07 14989.9 PRESSAVG: 113400 3.34269e+13 -2.73278e+08 1801.23 -4.69634e+13 7.70914e+07 -1374.46 3.72944e+13 3.94994e+07 14293.5 GPRESSAVG: 113400 3.34269e+13 -2.73278e+08 1801.54 -4.69634e+13 7.70914e+07 -1377.37 3.72944e+13 3.94994e+07 14286.8 ENERGY: 113400 7259.8445 13090.7771 5870.1896 83.2779 -31448.6930 99999999.9999 0.0000 0.0000 8567.8539 99999999.9999 305.9132 99999999.9999 99999999.9999 304.4019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113450 3.34269e+13 -2.73279e+08 1446.45 -4.69634e+13 7.70916e+07 -1392.48 3.72944e+13 3.94998e+07 14488.8 GPRESSURE: 113450 3.34269e+13 -2.73279e+08 1515.97 -4.69634e+13 7.70916e+07 -1404.8 3.72944e+13 3.94998e+07 14593.2 PRESSAVG: 113450 3.34269e+13 -2.73278e+08 1440.1 -4.69634e+13 7.70912e+07 -1158.33 3.72944e+13 3.94991e+07 14241.1 GPRESSAVG: 113450 3.34269e+13 -2.73278e+08 1441.63 -4.69634e+13 7.70912e+07 -1161.32 3.72944e+13 3.94991e+07 14240.5 ENERGY: 113450 7225.0912 13085.3044 5859.1604 93.8867 -31443.9231 99999999.9999 0.0000 0.0000 8674.6196 99999999.9999 309.7252 99999999.9999 99999999.9999 305.8834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113500 3.34269e+13 -2.73278e+08 1590.54 -4.69634e+13 7.7092e+07 -1235.68 3.72944e+13 3.95001e+07 14308.7 GPRESSURE: 113500 3.34269e+13 -2.73278e+08 1632.35 -4.69634e+13 7.70921e+07 -1199.81 3.72944e+13 3.95001e+07 14233 PRESSAVG: 113500 3.34269e+13 -2.73279e+08 2211 -4.69634e+13 7.70916e+07 -1489.74 3.72944e+13 3.94994e+07 14343.2 GPRESSAVG: 113500 3.34269e+13 -2.73279e+08 2209.06 -4.69634e+13 7.70916e+07 -1485.94 3.72944e+13 3.94994e+07 14338.8 TIMING: 113500 CPU: 3820.17, 0.0333105/step Wall: 3820.17, 0.0333105/step, 1.27228 hours remaining, 71466 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 113500 7223.1979 13130.4346 5844.2593 92.8898 -31435.3005 99999999.9999 0.0000 0.0000 8544.1633 99999999.9999 305.0673 99999999.9999 99999999.9999 305.7907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113550 3.34269e+13 -2.73279e+08 1096.42 -4.69634e+13 7.70913e+07 -429.191 3.72944e+13 3.94982e+07 15136 GPRESSURE: 113550 3.34269e+13 -2.73279e+08 1183.34 -4.69634e+13 7.70913e+07 -382.412 3.72944e+13 3.94981e+07 15117.4 PRESSAVG: 113550 3.34269e+13 -2.73279e+08 1783.59 -4.69634e+13 7.70915e+07 -896.848 3.72944e+13 3.94992e+07 14375.1 GPRESSAVG: 113550 3.34269e+13 -2.73279e+08 1782.56 -4.69634e+13 7.70915e+07 -896.124 3.72944e+13 3.94992e+07 14368.5 ENERGY: 113550 7207.4226 13056.7784 5896.9474 93.2837 -31424.8284 99999999.9999 0.0000 0.0000 8572.8922 99999999.9999 306.0931 99999999.9999 99999999.9999 305.6750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113600 3.34269e+13 -2.73279e+08 2303.56 -4.69634e+13 7.70925e+07 -843.889 3.72944e+13 3.94987e+07 13148.1 GPRESSURE: 113600 3.34269e+13 -2.73279e+08 2349.32 -4.69634e+13 7.70924e+07 -836.49 3.72944e+13 3.94987e+07 13199.1 PRESSAVG: 113600 3.34269e+13 -2.73279e+08 2008.64 -4.69634e+13 7.70916e+07 -1116.41 3.72944e+13 3.94997e+07 14427.3 GPRESSAVG: 113600 3.34269e+13 -2.73279e+08 2014.02 -4.69634e+13 7.70916e+07 -1116.32 3.72944e+13 3.94997e+07 14424.4 ENERGY: 113600 7258.4131 13173.0026 5877.4002 90.6942 -31448.4257 99999999.9999 0.0000 0.0000 8461.8617 99999999.9999 302.1287 99999999.9999 99999999.9999 304.8145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113650 3.34269e+13 -2.7328e+08 2021.48 -4.69634e+13 7.70906e+07 -941.909 3.72944e+13 3.94999e+07 13014.4 GPRESSURE: 113650 3.34269e+13 -2.7328e+08 1979.69 -4.69634e+13 7.70907e+07 -928.051 3.72944e+13 3.95e+07 12977.9 PRESSAVG: 113650 3.34269e+13 -2.73279e+08 2075.59 -4.69634e+13 7.70914e+07 -1020.62 3.72944e+13 3.94992e+07 13828.9 GPRESSAVG: 113650 3.34269e+13 -2.73279e+08 2072.02 -4.69634e+13 7.70914e+07 -1020.1 3.72944e+13 3.94992e+07 13831.2 ENERGY: 113650 7217.9659 13038.6035 5846.5871 91.3670 -31469.8448 99999999.9999 0.0000 0.0000 8502.7958 99999999.9999 303.5903 99999999.9999 99999999.9999 302.9191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113700 3.34269e+13 -2.73279e+08 1334.45 -4.69634e+13 7.70921e+07 -978.209 3.72944e+13 3.94987e+07 15026.3 GPRESSURE: 113700 3.34269e+13 -2.73279e+08 1419.69 -4.69634e+13 7.70921e+07 -1006.08 3.72944e+13 3.94987e+07 15009 PRESSAVG: 113700 3.34269e+13 -2.73279e+08 1694.82 -4.69634e+13 7.70915e+07 -1400.82 3.72944e+13 3.94996e+07 14383.4 GPRESSAVG: 113700 3.34269e+13 -2.73279e+08 1692.28 -4.69634e+13 7.70915e+07 -1401.74 3.72944e+13 3.94996e+07 14378.7 ENERGY: 113700 7165.2452 13019.9931 5848.1877 89.6079 -31436.7825 99999999.9999 0.0000 0.0000 8482.4210 99999999.9999 302.8628 99999999.9999 99999999.9999 302.9850 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113750 3.34269e+13 -2.73279e+08 2236.34 -4.69634e+13 7.70917e+07 -2001.8 3.72944e+13 3.94986e+07 14914.8 GPRESSURE: 113750 3.34269e+13 -2.73279e+08 2197.19 -4.69634e+13 7.70917e+07 -2016.06 3.72944e+13 3.94986e+07 14799.5 PRESSAVG: 113750 3.34269e+13 -2.73278e+08 2143.81 -4.69634e+13 7.70917e+07 -1355.37 3.72944e+13 3.94991e+07 14543.9 GPRESSAVG: 113750 3.34269e+13 -2.73278e+08 2143.87 -4.69634e+13 7.70917e+07 -1356.83 3.72944e+13 3.94991e+07 14537.5 ENERGY: 113750 7185.2683 13035.1931 5886.4711 85.5921 -31414.8770 99999999.9999 0.0000 0.0000 8475.5434 99999999.9999 302.6172 99999999.9999 99999999.9999 301.3708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113800 3.34269e+13 -2.73279e+08 1432.87 -4.69634e+13 7.70915e+07 -1714.15 3.72944e+13 3.95001e+07 13476.2 GPRESSURE: 113800 3.34269e+13 -2.73279e+08 1502.76 -4.69634e+13 7.70915e+07 -1684.8 3.72944e+13 3.95001e+07 13540.4 PRESSAVG: 113800 3.34269e+13 -2.73279e+08 1737.53 -4.69634e+13 7.70912e+07 -1174.53 3.72944e+13 3.94996e+07 14514.4 GPRESSAVG: 113800 3.34269e+13 -2.73279e+08 1740.81 -4.69634e+13 7.70912e+07 -1174.12 3.72944e+13 3.94996e+07 14516.5 ENERGY: 113800 7259.6579 13015.8718 5868.7678 92.6374 -31434.2567 99999999.9999 0.0000 0.0000 8481.0206 99999999.9999 302.8128 99999999.9999 99999999.9999 301.6514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113850 3.34269e+13 -2.73278e+08 2501.68 -4.69634e+13 7.70914e+07 -1529.91 3.72944e+13 3.94988e+07 14274.6 GPRESSURE: 113850 3.34269e+13 -2.73278e+08 2529.59 -4.69634e+13 7.70913e+07 -1511.76 3.72944e+13 3.94987e+07 14239.3 PRESSAVG: 113850 3.34269e+13 -2.73279e+08 1806.64 -4.69634e+13 7.70909e+07 -1491.41 3.72944e+13 3.94994e+07 14155.2 GPRESSAVG: 113850 3.34269e+13 -2.73279e+08 1806.45 -4.69634e+13 7.70909e+07 -1494.74 3.72944e+13 3.94994e+07 14151.5 ENERGY: 113850 7195.4775 13012.0396 5848.1730 90.1438 -31453.6880 99999999.9999 0.0000 0.0000 8471.3379 99999999.9999 302.4671 99999999.9999 99999999.9999 302.3217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113900 3.34269e+13 -2.73279e+08 2464.57 -4.69634e+13 7.70912e+07 -1484.13 3.72944e+13 3.94989e+07 12666.8 GPRESSURE: 113900 3.34269e+13 -2.73279e+08 2449.72 -4.69634e+13 7.70911e+07 -1482.08 3.72944e+13 3.94989e+07 12657.5 PRESSAVG: 113900 3.34269e+13 -2.73279e+08 1925.03 -4.69634e+13 7.70915e+07 -1336.17 3.72944e+13 3.9499e+07 14094.1 GPRESSAVG: 113900 3.34269e+13 -2.73279e+08 1928.66 -4.69634e+13 7.70915e+07 -1332.52 3.72944e+13 3.9499e+07 14090.1 ENERGY: 113900 7196.9009 13078.2741 5848.7608 95.9795 -31461.7457 99999999.9999 0.0000 0.0000 8380.2662 99999999.9999 299.2154 99999999.9999 99999999.9999 301.8447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 113950 3.34269e+13 -2.73278e+08 1950.45 -4.69634e+13 7.70909e+07 -1501.4 3.72944e+13 3.94998e+07 15471.3 GPRESSURE: 113950 3.34269e+13 -2.73278e+08 1975.34 -4.69634e+13 7.70908e+07 -1556.13 3.72944e+13 3.94998e+07 15501.4 PRESSAVG: 113950 3.34269e+13 -2.73279e+08 1979.42 -4.69634e+13 7.70916e+07 -1348.71 3.72944e+13 3.94994e+07 14518.2 GPRESSAVG: 113950 3.34269e+13 -2.73279e+08 1979.2 -4.69634e+13 7.70916e+07 -1348.47 3.72944e+13 3.94994e+07 14516.1 ENERGY: 113950 7245.2041 13048.1314 5802.9707 87.2353 -31453.5264 99999999.9999 0.0000 0.0000 8436.1655 99999999.9999 301.2113 99999999.9999 99999999.9999 300.9060 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114000 3.34269e+13 -2.73279e+08 1482.74 -4.69634e+13 7.70926e+07 -2386.18 3.72944e+13 3.94988e+07 14222.9 GPRESSURE: 114000 3.34269e+13 -2.73279e+08 1476.54 -4.69634e+13 7.70926e+07 -2348.1 3.72944e+13 3.94988e+07 14164.4 PRESSAVG: 114000 3.34269e+13 -2.73279e+08 1901.7 -4.69634e+13 7.70915e+07 -1416.48 3.72944e+13 3.94995e+07 14251.8 GPRESSAVG: 114000 3.34269e+13 -2.73279e+08 1899.84 -4.69634e+13 7.70915e+07 -1416.48 3.72944e+13 3.94995e+07 14248.7 TIMING: 114000 CPU: 3836.77, 0.0331948/step Wall: 3836.77, 0.0331948/step, 1.26325 hours remaining, 71508 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114000 7221.3898 13094.4257 5870.0268 85.0365 -31422.4599 99999999.9999 0.0000 0.0000 8307.7501 99999999.9999 296.6262 99999999.9999 99999999.9999 300.1115 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114050 3.34269e+13 -2.73279e+08 2451.19 -4.69634e+13 7.70923e+07 -1108.71 3.72944e+13 3.94984e+07 14380.7 GPRESSURE: 114050 3.34269e+13 -2.73279e+08 2423.98 -4.69634e+13 7.70924e+07 -1151.24 3.72944e+13 3.94985e+07 14315.9 PRESSAVG: 114050 3.34269e+13 -2.73278e+08 1910.51 -4.69634e+13 7.7092e+07 -1014.3 3.72944e+13 3.94995e+07 14606.1 GPRESSAVG: 114050 3.34269e+13 -2.73278e+08 1908.18 -4.69634e+13 7.7092e+07 -1013.2 3.72944e+13 3.94995e+07 14600.1 ENERGY: 114050 7165.1480 13228.7458 5840.1929 97.0160 -31456.6724 99999999.9999 0.0000 0.0000 8252.8340 99999999.9999 294.6655 99999999.9999 99999999.9999 298.9152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114100 3.34269e+13 -2.73279e+08 1771.32 -4.69634e+13 7.70914e+07 -1667.85 3.72944e+13 3.94987e+07 14213.3 GPRESSURE: 114100 3.34269e+13 -2.73279e+08 1805.57 -4.69634e+13 7.70914e+07 -1599.47 3.72944e+13 3.94987e+07 14208.9 PRESSAVG: 114100 3.34269e+13 -2.73278e+08 1786.29 -4.69634e+13 7.70916e+07 -1290.77 3.72944e+13 3.94992e+07 14194.1 GPRESSAVG: 114100 3.34269e+13 -2.73278e+08 1789 -4.69634e+13 7.70915e+07 -1286.66 3.72944e+13 3.94992e+07 14189.3 ENERGY: 114100 7223.1285 12957.9883 5877.9578 99.9947 -31466.1565 99999999.9999 0.0000 0.0000 8390.2204 99999999.9999 299.5708 99999999.9999 99999999.9999 297.1548 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114150 3.34269e+13 -2.7328e+08 1527.62 -4.69634e+13 7.7092e+07 -790.956 3.72944e+13 3.94994e+07 15259.4 GPRESSURE: 114150 3.34269e+13 -2.7328e+08 1443.06 -4.69634e+13 7.7092e+07 -777.32 3.72944e+13 3.94993e+07 15281.5 PRESSAVG: 114150 3.34269e+13 -2.73279e+08 1906.26 -4.69634e+13 7.70915e+07 -1170.74 3.72944e+13 3.94991e+07 14475.6 GPRESSAVG: 114150 3.34269e+13 -2.73279e+08 1904.38 -4.69634e+13 7.70915e+07 -1173.24 3.72944e+13 3.94991e+07 14475.7 ENERGY: 114150 7163.2432 13010.3109 5847.5664 98.2947 -31479.6313 99999999.9999 0.0000 0.0000 8386.2961 99999999.9999 299.4307 99999999.9999 99999999.9999 298.9229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114200 3.34269e+13 -2.7328e+08 2470.49 -4.69634e+13 7.7091e+07 -941.721 3.72944e+13 3.94997e+07 14669.8 GPRESSURE: 114200 3.34269e+13 -2.7328e+08 2446.06 -4.69634e+13 7.70909e+07 -981.37 3.72944e+13 3.94997e+07 14645.1 PRESSAVG: 114200 3.34269e+13 -2.73279e+08 2084.95 -4.69634e+13 7.70915e+07 -1486.56 3.72944e+13 3.94993e+07 13999 GPRESSAVG: 114200 3.34269e+13 -2.73279e+08 2084.52 -4.69634e+13 7.70914e+07 -1487.4 3.72944e+13 3.94993e+07 13992.5 ENERGY: 114200 7169.5680 13094.5615 5852.9800 88.3885 -31449.5697 99999999.9999 0.0000 0.0000 8335.1205 99999999.9999 297.6035 99999999.9999 99999999.9999 298.8463 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114250 3.34269e+13 -2.73278e+08 1888.54 -4.69634e+13 7.7091e+07 -1133.79 3.72944e+13 3.94998e+07 13983.9 GPRESSURE: 114250 3.34269e+13 -2.73278e+08 1943.35 -4.69634e+13 7.7091e+07 -1150.17 3.72944e+13 3.94998e+07 13994.1 PRESSAVG: 114250 3.34269e+13 -2.73279e+08 2116.72 -4.69634e+13 7.70913e+07 -1464.91 3.72944e+13 3.94996e+07 14368.5 GPRESSAVG: 114250 3.34269e+13 -2.73279e+08 2114.21 -4.69634e+13 7.70913e+07 -1465.58 3.72944e+13 3.94996e+07 14366.4 ENERGY: 114250 7192.0179 13067.1685 5843.2575 98.3480 -31421.4203 99999999.9999 0.0000 0.0000 8331.0677 99999999.9999 297.4588 99999999.9999 99999999.9999 298.8225 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114300 3.34269e+13 -2.73279e+08 2311.75 -4.69634e+13 7.70923e+07 -1100.34 3.72944e+13 3.94994e+07 13757.4 GPRESSURE: 114300 3.34269e+13 -2.73279e+08 2268.4 -4.69634e+13 7.70923e+07 -1110.75 3.72944e+13 3.94994e+07 13858.6 PRESSAVG: 114300 3.34269e+13 -2.73278e+08 1623.51 -4.69634e+13 7.70916e+07 -1158.62 3.72944e+13 3.94996e+07 14309.5 GPRESSAVG: 114300 3.34269e+13 -2.73278e+08 1623.93 -4.69634e+13 7.70916e+07 -1155.97 3.72944e+13 3.94996e+07 14310.6 ENERGY: 114300 7208.1894 12955.4125 5800.6956 96.1921 -31444.8604 99999999.9999 0.0000 0.0000 8397.3916 99999999.9999 299.8269 99999999.9999 99999999.9999 299.6556 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114350 3.34269e+13 -2.73278e+08 2102.92 -4.69634e+13 7.70916e+07 -733.04 3.72944e+13 3.94987e+07 14811.2 GPRESSURE: 114350 3.34269e+13 -2.73278e+08 2106.71 -4.69634e+13 7.70915e+07 -736.772 3.72944e+13 3.94987e+07 14808.3 PRESSAVG: 114350 3.34269e+13 -2.73278e+08 2096.31 -4.69634e+13 7.70917e+07 -874.57 3.72944e+13 3.94989e+07 14108.6 GPRESSAVG: 114350 3.34269e+13 -2.73278e+08 2093.8 -4.69634e+13 7.70917e+07 -871.847 3.72944e+13 3.94989e+07 14102.4 ENERGY: 114350 7223.7546 13021.2145 5883.8778 97.7645 -31433.7048 99999999.9999 0.0000 0.0000 8378.7239 99999999.9999 299.1603 99999999.9999 99999999.9999 300.8753 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114400 3.34269e+13 -2.73279e+08 2281.87 -4.69634e+13 7.70917e+07 -1114.92 3.72944e+13 3.94987e+07 14042.2 GPRESSURE: 114400 3.34269e+13 -2.73278e+08 2274.55 -4.69634e+13 7.70918e+07 -1048.46 3.72944e+13 3.94989e+07 14029.9 PRESSAVG: 114400 3.34269e+13 -2.73278e+08 2182.59 -4.69634e+13 7.70915e+07 -983.245 3.72944e+13 3.94994e+07 14469.2 GPRESSAVG: 114400 3.34269e+13 -2.73278e+08 2186.14 -4.69634e+13 7.70915e+07 -983.531 3.72944e+13 3.94994e+07 14464 ENERGY: 114400 7235.6226 12968.9335 5871.9806 96.9799 -31458.2719 99999999.9999 0.0000 0.0000 8366.6922 99999999.9999 298.7307 99999999.9999 99999999.9999 298.8731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114450 3.34269e+13 -2.73279e+08 1606.82 -4.69634e+13 7.70913e+07 -820.845 3.72944e+13 3.94998e+07 13859.9 GPRESSURE: 114450 3.34269e+13 -2.73279e+08 1691.17 -4.69634e+13 7.70913e+07 -921.511 3.72944e+13 3.94998e+07 13829.8 PRESSAVG: 114450 3.34269e+13 -2.73278e+08 1946.24 -4.69634e+13 7.70915e+07 -1280.91 3.72944e+13 3.94992e+07 14204.6 GPRESSAVG: 114450 3.34269e+13 -2.73278e+08 1952.1 -4.69634e+13 7.70915e+07 -1280.93 3.72944e+13 3.94992e+07 14200.1 ENERGY: 114450 7228.3380 12933.7151 5880.8577 83.4376 -31470.9262 99999999.9999 0.0000 0.0000 8411.5642 99999999.9999 300.3329 99999999.9999 99999999.9999 298.2367 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114500 3.34269e+13 -2.73279e+08 2259.04 -4.69634e+13 7.70918e+07 -847.152 3.72944e+13 3.94987e+07 13707.8 GPRESSURE: 114500 3.34269e+13 -2.73278e+08 2277.58 -4.69634e+13 7.70918e+07 -849.865 3.72944e+13 3.94988e+07 13806.4 PRESSAVG: 114500 3.34269e+13 -2.73279e+08 2061.81 -4.69634e+13 7.70916e+07 -1578.49 3.72944e+13 3.94993e+07 14298 GPRESSAVG: 114500 3.34269e+13 -2.73279e+08 2060.59 -4.69634e+13 7.70916e+07 -1578.22 3.72944e+13 3.94993e+07 14300.3 TIMING: 114500 CPU: 3853.33, 0.0331138/step Wall: 3853.33, 0.0331138/step, 1.25557 hours remaining, 71466 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114500 7174.9696 12925.9559 5836.5949 98.7442 -31433.1637 99999999.9999 0.0000 0.0000 8441.9601 99999999.9999 301.4182 99999999.9999 99999999.9999 298.5403 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114550 3.34269e+13 -2.73278e+08 1937.2 -4.69634e+13 7.7092e+07 -1324.87 3.72944e+13 3.94997e+07 14145.6 GPRESSURE: 114550 3.34269e+13 -2.73278e+08 1908.62 -4.69634e+13 7.7092e+07 -1272.66 3.72944e+13 3.94997e+07 14153.6 PRESSAVG: 114550 3.34269e+13 -2.73278e+08 1637.67 -4.69634e+13 7.70917e+07 -1282.73 3.72944e+13 3.94992e+07 14235 GPRESSAVG: 114550 3.34269e+13 -2.73278e+08 1636.95 -4.69634e+13 7.70917e+07 -1277.83 3.72944e+13 3.94992e+07 14232.8 ENERGY: 114550 7170.3316 13025.6966 5831.7983 86.9832 -31417.0386 99999999.9999 0.0000 0.0000 8393.7686 99999999.9999 299.6975 99999999.9999 99999999.9999 298.4542 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114600 3.34269e+13 -2.73278e+08 1671.66 -4.69634e+13 7.70911e+07 -1279.15 3.72944e+13 3.95004e+07 13746 GPRESSURE: 114600 3.34269e+13 -2.73278e+08 1611.52 -4.69634e+13 7.70911e+07 -1247.27 3.72944e+13 3.95004e+07 13743.3 PRESSAVG: 114600 3.34269e+13 -2.73278e+08 1716.26 -4.69634e+13 7.70913e+07 -1309.95 3.72944e+13 3.94992e+07 14201.8 GPRESSAVG: 114600 3.34269e+13 -2.73278e+08 1714.47 -4.69634e+13 7.70913e+07 -1312.01 3.72944e+13 3.94992e+07 14197.2 ENERGY: 114600 7169.3628 13070.0761 5829.1908 99.8792 -31471.1230 99999999.9999 0.0000 0.0000 8369.3404 99999999.9999 298.8253 99999999.9999 99999999.9999 299.6072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114650 3.34269e+13 -2.73278e+08 1398.75 -4.69634e+13 7.70919e+07 -1532.53 3.72944e+13 3.94993e+07 15446.2 GPRESSURE: 114650 3.34269e+13 -2.73278e+08 1463.45 -4.69634e+13 7.70919e+07 -1523.35 3.72944e+13 3.94993e+07 15441.8 PRESSAVG: 114650 3.34269e+13 -2.73278e+08 2016.64 -4.69634e+13 7.70915e+07 -1430.94 3.72944e+13 3.94993e+07 14378.3 GPRESSAVG: 114650 3.34269e+13 -2.73278e+08 2017.5 -4.69634e+13 7.70915e+07 -1430.92 3.72944e+13 3.94993e+07 14375.8 ENERGY: 114650 7209.5178 12962.2241 5843.0156 96.4653 -31426.8556 99999999.9999 0.0000 0.0000 8405.3002 99999999.9999 300.1092 99999999.9999 99999999.9999 299.9292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114700 3.34269e+13 -2.73278e+08 2461.01 -4.69634e+13 7.70911e+07 -1449.1 3.72944e+13 3.94995e+07 13950.3 GPRESSURE: 114700 3.34269e+13 -2.73279e+08 2474.47 -4.69634e+13 7.70911e+07 -1410.17 3.72944e+13 3.94996e+07 13980.3 PRESSAVG: 114700 3.34269e+13 -2.73279e+08 1864.56 -4.69634e+13 7.70914e+07 -1121.42 3.72944e+13 3.94991e+07 14229.3 GPRESSAVG: 114700 3.34269e+13 -2.73279e+08 1866.55 -4.69634e+13 7.70914e+07 -1123.74 3.72944e+13 3.94991e+07 14223.9 ENERGY: 114700 7201.9619 13064.5207 5836.5855 94.8271 -31438.6792 99999999.9999 0.0000 0.0000 8389.7488 99999999.9999 299.5540 99999999.9999 99999999.9999 299.2851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114750 3.34269e+13 -2.73279e+08 2214.56 -4.69634e+13 7.7093e+07 -757.041 3.72944e+13 3.94999e+07 13939.9 GPRESSURE: 114750 3.34269e+13 -2.73279e+08 2191.18 -4.69634e+13 7.7093e+07 -686.459 3.72944e+13 3.94999e+07 13972.3 PRESSAVG: 114750 3.34269e+13 -2.73279e+08 2205.75 -4.69634e+13 7.70917e+07 -1258.71 3.72944e+13 3.9499e+07 14536.6 GPRESSAVG: 114750 3.34269e+13 -2.73279e+08 2205.6 -4.69634e+13 7.70917e+07 -1259.02 3.72944e+13 3.9499e+07 14530.3 ENERGY: 114750 7207.0526 12995.6851 5860.4746 96.5786 -31424.8576 99999999.9999 0.0000 0.0000 8399.7955 99999999.9999 299.9127 99999999.9999 99999999.9999 299.5893 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114800 3.34269e+13 -2.73278e+08 1893.85 -4.69634e+13 7.70926e+07 -1787.82 3.72944e+13 3.94987e+07 14720.5 GPRESSURE: 114800 3.34269e+13 -2.73278e+08 1920.33 -4.69634e+13 7.70926e+07 -1790.17 3.72944e+13 3.94987e+07 14784.9 PRESSAVG: 114800 3.34269e+13 -2.73278e+08 1746.06 -4.69634e+13 7.70914e+07 -1357.22 3.72944e+13 3.94996e+07 14475.9 GPRESSAVG: 114800 3.34269e+13 -2.73278e+08 1745.04 -4.69634e+13 7.70914e+07 -1357.63 3.72944e+13 3.94996e+07 14473.4 ENERGY: 114800 7203.1810 13028.0929 5795.9208 96.6582 -31426.7717 99999999.9999 0.0000 0.0000 8461.6820 99999999.9999 302.1223 99999999.9999 99999999.9999 300.0996 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114850 3.34269e+13 -2.73278e+08 2101.05 -4.69634e+13 7.70923e+07 -737.201 3.72944e+13 3.94998e+07 13787.7 GPRESSURE: 114850 3.34269e+13 -2.73278e+08 2055.13 -4.69634e+13 7.70922e+07 -749.394 3.72944e+13 3.94998e+07 13854.2 PRESSAVG: 114850 3.34269e+13 -2.73279e+08 1952.28 -4.69634e+13 7.70918e+07 -1138.2 3.72944e+13 3.94994e+07 14272 GPRESSAVG: 114850 3.34269e+13 -2.73279e+08 1948.66 -4.69634e+13 7.70918e+07 -1143.44 3.72944e+13 3.94993e+07 14268.7 ENERGY: 114850 7212.4912 13098.8035 5830.6509 83.6159 -31439.7887 99999999.9999 0.0000 0.0000 8458.7895 99999999.9999 302.0190 99999999.9999 99999999.9999 300.7084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114900 3.34269e+13 -2.73279e+08 974.606 -4.69634e+13 7.70919e+07 -888.867 3.72944e+13 3.94993e+07 14330.1 GPRESSURE: 114900 3.34269e+13 -2.73279e+08 1044.87 -4.69634e+13 7.70919e+07 -873.955 3.72944e+13 3.94992e+07 14351.2 PRESSAVG: 114900 3.34269e+13 -2.73278e+08 1985.28 -4.69634e+13 7.70916e+07 -1084.69 3.72944e+13 3.94991e+07 13866.3 GPRESSAVG: 114900 3.34269e+13 -2.73278e+08 1985.07 -4.69634e+13 7.70916e+07 -1081.63 3.72944e+13 3.94991e+07 13863.4 ENERGY: 114900 7290.2212 13120.4295 5800.3729 93.8616 -31408.2026 99999999.9999 0.0000 0.0000 8456.4606 99999999.9999 301.9359 99999999.9999 99999999.9999 303.3164 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 114950 3.34269e+13 -2.73278e+08 1890.15 -4.69634e+13 7.70908e+07 -1483.07 3.72944e+13 3.94994e+07 14102.6 GPRESSURE: 114950 3.34269e+13 -2.73278e+08 1818.77 -4.69634e+13 7.70908e+07 -1386.92 3.72944e+13 3.94993e+07 13995.5 PRESSAVG: 114950 3.34269e+13 -2.73278e+08 1941.35 -4.69634e+13 7.70912e+07 -1121.94 3.72944e+13 3.94995e+07 14287.8 GPRESSAVG: 114950 3.34269e+13 -2.73278e+08 1945.66 -4.69634e+13 7.70912e+07 -1122.05 3.72944e+13 3.94995e+07 14284.1 ENERGY: 114950 7208.4189 13108.2183 5859.8600 88.7149 -31444.0100 99999999.9999 0.0000 0.0000 8455.1964 99999999.9999 301.8908 99999999.9999 99999999.9999 302.2555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115000 3.34269e+13 -2.73278e+08 2067.38 -4.69634e+13 7.70917e+07 -1697.41 3.72944e+13 3.94995e+07 12786.9 GPRESSURE: 115000 3.34269e+13 -2.73279e+08 2028.97 -4.69634e+13 7.70916e+07 -1689.99 3.72944e+13 3.94996e+07 12813.8 PRESSAVG: 115000 3.34269e+13 -2.73279e+08 2109.79 -4.69634e+13 7.70918e+07 -1476.27 3.72944e+13 3.9499e+07 14190.2 GPRESSAVG: 115000 3.34269e+13 -2.73279e+08 2101.47 -4.69634e+13 7.70918e+07 -1473.81 3.72944e+13 3.9499e+07 14187 TIMING: 115000 CPU: 3869.93, 0.0332082/step Wall: 3869.93, 0.0332082/step, 1.25453 hours remaining, 71508 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115000 7167.0378 13067.1942 5826.3846 91.0260 -31444.1754 99999999.9999 0.0000 0.0000 8533.8947 99999999.9999 304.7007 99999999.9999 99999999.9999 302.2408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115050 3.34269e+13 -2.73278e+08 1897.16 -4.69634e+13 7.70914e+07 -1353.36 3.72944e+13 3.95002e+07 15162.4 GPRESSURE: 115050 3.34269e+13 -2.73278e+08 1905.42 -4.69634e+13 7.70914e+07 -1386.91 3.72944e+13 3.95003e+07 15209.1 PRESSAVG: 115050 3.34269e+13 -2.73279e+08 1680.82 -4.69634e+13 7.70914e+07 -1380.61 3.72944e+13 3.94995e+07 14367.6 GPRESSAVG: 115050 3.34269e+13 -2.73279e+08 1683.48 -4.69634e+13 7.70914e+07 -1383.83 3.72944e+13 3.94995e+07 14366.2 ENERGY: 115050 7236.6265 13043.7134 5845.1669 87.7501 -31433.5007 99999999.9999 0.0000 0.0000 8435.0834 99999999.9999 301.1726 99999999.9999 99999999.9999 302.1839 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115100 3.34269e+13 -2.73278e+08 2458.8 -4.69634e+13 7.70918e+07 -1142.09 3.72944e+13 3.94991e+07 13598.3 GPRESSURE: 115100 3.34269e+13 -2.73278e+08 2406.27 -4.69634e+13 7.70917e+07 -1181.98 3.72944e+13 3.94991e+07 13629.3 PRESSAVG: 115100 3.34269e+13 -2.73279e+08 1963.26 -4.69634e+13 7.70914e+07 -1407.7 3.72944e+13 3.94994e+07 14128.2 GPRESSAVG: 115100 3.34269e+13 -2.73279e+08 1962.12 -4.69634e+13 7.70914e+07 -1408.08 3.72944e+13 3.94995e+07 14122.6 ENERGY: 115100 7184.1620 13109.9524 5834.7879 106.0180 -31435.2573 99999999.9999 0.0000 0.0000 8420.5910 99999999.9999 300.6552 99999999.9999 99999999.9999 301.6332 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115150 3.34269e+13 -2.73278e+08 1719.18 -4.69634e+13 7.70919e+07 -1370.46 3.72944e+13 3.95003e+07 13895.6 GPRESSURE: 115150 3.34269e+13 -2.73278e+08 1742.76 -4.69634e+13 7.70919e+07 -1391.2 3.72944e+13 3.95004e+07 13889.1 PRESSAVG: 115150 3.34269e+13 -2.73278e+08 1680.33 -4.69634e+13 7.70917e+07 -1150.58 3.72944e+13 3.94994e+07 14365.2 GPRESSAVG: 115150 3.34269e+13 -2.73278e+08 1681.56 -4.69634e+13 7.70917e+07 -1152.27 3.72944e+13 3.94994e+07 14361.3 ENERGY: 115150 7199.8354 13105.1886 5852.1270 80.1819 -31448.3921 99999999.9999 0.0000 0.0000 8471.8353 99999999.9999 302.4848 99999999.9999 99999999.9999 301.2107 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115200 3.34269e+13 -2.73279e+08 2248.71 -4.69634e+13 7.70917e+07 -1041.1 3.72944e+13 3.94983e+07 14133.2 GPRESSURE: 115200 3.34269e+13 -2.73279e+08 2289.69 -4.69634e+13 7.70917e+07 -961.021 3.72944e+13 3.94983e+07 14135 PRESSAVG: 115200 3.34269e+13 -2.73279e+08 1895.02 -4.69634e+13 7.70916e+07 -1261.1 3.72944e+13 3.94995e+07 14130.5 GPRESSAVG: 115200 3.34269e+13 -2.73279e+08 1895.98 -4.69634e+13 7.70916e+07 -1262.29 3.72944e+13 3.94995e+07 14127.8 ENERGY: 115200 7146.3371 13186.1009 5884.2864 103.2914 -31456.9250 99999999.9999 0.0000 0.0000 8368.6899 99999999.9999 298.8021 99999999.9999 99999999.9999 300.8636 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115250 3.34269e+13 -2.73278e+08 2159.91 -4.69634e+13 7.70915e+07 -879.638 3.72944e+13 3.94988e+07 14116.5 GPRESSURE: 115250 3.34269e+13 -2.73278e+08 2188.95 -4.69634e+13 7.70915e+07 -885.555 3.72944e+13 3.94988e+07 14148.7 PRESSAVG: 115250 3.34269e+13 -2.73279e+08 2040.48 -4.69634e+13 7.70915e+07 -1303.59 3.72944e+13 3.94994e+07 14330.6 GPRESSAVG: 115250 3.34269e+13 -2.73279e+08 2042.29 -4.69634e+13 7.70915e+07 -1303.34 3.72944e+13 3.94994e+07 14329.5 ENERGY: 115250 7243.5898 13054.7866 5811.2252 89.6109 -31457.6323 99999999.9999 0.0000 0.0000 8514.3087 99999999.9999 304.0014 99999999.9999 99999999.9999 301.9936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115300 3.34269e+13 -2.73279e+08 1381.38 -4.69634e+13 7.70922e+07 -2320.79 3.72944e+13 3.94989e+07 14594.3 GPRESSURE: 115300 3.34269e+13 -2.73279e+08 1419.36 -4.69634e+13 7.70922e+07 -2265.87 3.72944e+13 3.94989e+07 14589.5 PRESSAVG: 115300 3.34269e+13 -2.73279e+08 1843.49 -4.69634e+13 7.70917e+07 -1398.43 3.72944e+13 3.94992e+07 14446.9 GPRESSAVG: 115300 3.34269e+13 -2.73279e+08 1840.26 -4.69634e+13 7.70917e+07 -1398.03 3.72944e+13 3.94992e+07 14444.3 ENERGY: 115300 7208.2639 13081.1016 5826.6674 104.9167 -31417.4904 99999999.9999 0.0000 0.0000 8490.5007 99999999.9999 303.1513 99999999.9999 99999999.9999 302.5497 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115350 3.34269e+13 -2.73279e+08 2244.63 -4.69634e+13 7.70915e+07 -1117 3.72944e+13 3.95002e+07 13675.4 GPRESSURE: 115350 3.34269e+13 -2.73279e+08 2220.32 -4.69634e+13 7.70915e+07 -1033 3.72944e+13 3.95003e+07 13682.6 PRESSAVG: 115350 3.34269e+13 -2.73279e+08 1985.36 -4.69634e+13 7.70917e+07 -1351.03 3.72944e+13 3.94994e+07 14131 GPRESSAVG: 115350 3.34269e+13 -2.73279e+08 1987.15 -4.69634e+13 7.70917e+07 -1351.44 3.72944e+13 3.94994e+07 14125.7 ENERGY: 115350 7170.5829 13096.5934 5851.7160 84.1352 -31422.9573 99999999.9999 0.0000 0.0000 8523.4695 99999999.9999 304.3284 99999999.9999 99999999.9999 303.0024 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115400 3.34269e+13 -2.73278e+08 1735.26 -4.69634e+13 7.70905e+07 -1375.83 3.72944e+13 3.94995e+07 13292.6 GPRESSURE: 115400 3.34269e+13 -2.73279e+08 1719.32 -4.69634e+13 7.70906e+07 -1424.06 3.72944e+13 3.94995e+07 13310.3 PRESSAVG: 115400 3.34269e+13 -2.73279e+08 1891.87 -4.69634e+13 7.70918e+07 -1388.43 3.72944e+13 3.94997e+07 14130.6 GPRESSAVG: 115400 3.34269e+13 -2.73279e+08 1895.24 -4.69634e+13 7.70918e+07 -1392.09 3.72944e+13 3.94997e+07 14127.9 ENERGY: 115400 7187.9683 13098.5938 5836.6986 94.7080 -31446.8656 99999999.9999 0.0000 0.0000 8443.2974 99999999.9999 301.4659 99999999.9999 99999999.9999 302.5497 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115450 3.34269e+13 -2.73278e+08 1820.51 -4.69634e+13 7.70922e+07 -1146.22 3.72944e+13 3.95009e+07 14788.6 GPRESSURE: 115450 3.34269e+13 -2.73278e+08 1875.86 -4.69634e+13 7.70923e+07 -1148.7 3.72944e+13 3.95009e+07 14691.6 PRESSAVG: 115450 3.34269e+13 -2.73279e+08 1801.45 -4.69634e+13 7.70916e+07 -1122.98 3.72944e+13 3.94992e+07 14068.8 GPRESSAVG: 115450 3.34269e+13 -2.73279e+08 1800.7 -4.69634e+13 7.70916e+07 -1117.6 3.72944e+13 3.94992e+07 14062 ENERGY: 115450 7173.6979 13048.1164 5845.6191 88.8586 -31468.3852 99999999.9999 0.0000 0.0000 8528.1493 99999999.9999 304.4955 99999999.9999 99999999.9999 302.6863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115500 3.34269e+13 -2.73278e+08 2837.67 -4.69634e+13 7.7091e+07 -1407.44 3.72944e+13 3.94987e+07 14565.8 GPRESSURE: 115500 3.34269e+13 -2.73278e+08 2779.28 -4.69634e+13 7.7091e+07 -1404.01 3.72944e+13 3.94987e+07 14582.3 PRESSAVG: 115500 3.34269e+13 -2.73279e+08 2172.25 -4.69634e+13 7.70917e+07 -1415.93 3.72944e+13 3.94992e+07 14435.9 GPRESSAVG: 115500 3.34269e+13 -2.73279e+08 2168.11 -4.69634e+13 7.70917e+07 -1418.88 3.72944e+13 3.94992e+07 14433.7 TIMING: 115500 CPU: 3886.63, 0.0334043/step Wall: 3886.63, 0.0334043/step, 1.2573 hours remaining, 71328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115500 7181.3689 13145.1765 5823.7156 99.2937 -31450.1332 99999999.9999 0.0000 0.0000 8442.6265 99999999.9999 301.4420 99999999.9999 99999999.9999 302.4359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115550 3.34269e+13 -2.73278e+08 1476.36 -4.69634e+13 7.70917e+07 -692.6 3.72944e+13 3.95004e+07 13285.9 GPRESSURE: 115550 3.34269e+13 -2.73278e+08 1478.38 -4.69634e+13 7.70917e+07 -727.596 3.72944e+13 3.95004e+07 13307.1 PRESSAVG: 115550 3.34269e+13 -2.73279e+08 1884.41 -4.69634e+13 7.70916e+07 -1053.23 3.72944e+13 3.94992e+07 14187.1 GPRESSAVG: 115550 3.34269e+13 -2.73279e+08 1887.42 -4.69634e+13 7.70916e+07 -1053.06 3.72944e+13 3.94992e+07 14184.8 ENERGY: 115550 7203.7199 13055.5963 5854.6484 93.1440 -31422.6377 99999999.9999 0.0000 0.0000 8488.7979 99999999.9999 303.0905 99999999.9999 99999999.9999 301.4433 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115600 3.34269e+13 -2.73278e+08 2121.51 -4.69634e+13 7.70918e+07 -1447.02 3.72944e+13 3.94988e+07 13783.5 GPRESSURE: 115600 3.34269e+13 -2.73278e+08 2071.32 -4.69634e+13 7.70918e+07 -1461.85 3.72944e+13 3.94987e+07 13677.4 PRESSAVG: 115600 3.34269e+13 -2.73279e+08 1786.4 -4.69634e+13 7.70912e+07 -1363.66 3.72944e+13 3.94993e+07 14607.7 GPRESSAVG: 115600 3.34269e+13 -2.73279e+08 1786.3 -4.69634e+13 7.70912e+07 -1366.86 3.72944e+13 3.94993e+07 14600.7 ENERGY: 115600 7233.2311 12988.3512 5829.6696 101.5672 -31432.3747 99999999.9999 0.0000 0.0000 8526.4036 99999999.9999 304.4332 99999999.9999 99999999.9999 301.6108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115650 3.34269e+13 -2.73279e+08 1749.27 -4.69634e+13 7.70924e+07 -1176.48 3.72944e+13 3.94994e+07 14925.4 GPRESSURE: 115650 3.34269e+13 -2.73279e+08 1726.51 -4.69634e+13 7.70924e+07 -1201.89 3.72944e+13 3.94995e+07 14965.3 PRESSAVG: 115650 3.34269e+13 -2.73279e+08 1999.16 -4.69634e+13 7.70912e+07 -1113.24 3.72944e+13 3.94993e+07 14012.9 GPRESSAVG: 115650 3.34269e+13 -2.73279e+08 1997.28 -4.69634e+13 7.70912e+07 -1109.43 3.72944e+13 3.94993e+07 14006.8 ENERGY: 115650 7180.2802 13172.2097 5869.2345 97.4342 -31456.5913 99999999.9999 0.0000 0.0000 8486.9846 99999999.9999 303.0258 99999999.9999 99999999.9999 302.6467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115700 3.34269e+13 -2.73278e+08 2572.06 -4.69634e+13 7.70905e+07 -627.268 3.72944e+13 3.94992e+07 14212.3 GPRESSURE: 115700 3.34269e+13 -2.73278e+08 2626.17 -4.69634e+13 7.70905e+07 -704.606 3.72944e+13 3.94991e+07 14260.5 PRESSAVG: 115700 3.34269e+13 -2.73279e+08 2143.13 -4.69634e+13 7.70917e+07 -1180.65 3.72944e+13 3.94991e+07 14359.3 GPRESSAVG: 115700 3.34269e+13 -2.73279e+08 2148.73 -4.69634e+13 7.70917e+07 -1181.78 3.72944e+13 3.94991e+07 14361.9 ENERGY: 115700 7169.2371 13215.8033 5807.8954 87.1504 -31466.2054 99999999.9999 0.0000 0.0000 8523.3774 99999999.9999 304.3251 99999999.9999 99999999.9999 302.6854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115750 3.34269e+13 -2.73279e+08 1297.39 -4.69634e+13 7.70916e+07 -164.979 3.72944e+13 3.94991e+07 13879.9 GPRESSURE: 115750 3.34269e+13 -2.73279e+08 1296.61 -4.69634e+13 7.70916e+07 -103.903 3.72944e+13 3.9499e+07 13849.1 PRESSAVG: 115750 3.34269e+13 -2.73279e+08 1893.37 -4.69634e+13 7.70916e+07 -955.481 3.72944e+13 3.94992e+07 14049.4 GPRESSAVG: 115750 3.34269e+13 -2.73279e+08 1890.64 -4.69634e+13 7.70916e+07 -950.793 3.72944e+13 3.94992e+07 14044.8 ENERGY: 115750 7196.6318 13163.2980 5840.7346 111.8930 -31421.6850 99999999.9999 0.0000 0.0000 8378.5772 99999999.9999 299.1551 99999999.9999 99999999.9999 302.6122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115800 3.34269e+13 -2.73279e+08 1745.42 -4.69634e+13 7.70917e+07 -1544.27 3.72944e+13 3.95003e+07 14492.7 GPRESSURE: 115800 3.34269e+13 -2.73279e+08 1789.89 -4.69634e+13 7.70917e+07 -1521.56 3.72944e+13 3.95004e+07 14479.4 PRESSAVG: 115800 3.34269e+13 -2.73279e+08 1943.64 -4.69634e+13 7.70916e+07 -1306.62 3.72944e+13 3.94997e+07 14439.7 GPRESSAVG: 115800 3.34269e+13 -2.73279e+08 1945.05 -4.69634e+13 7.70916e+07 -1311.09 3.72944e+13 3.94997e+07 14433.7 ENERGY: 115800 7168.2057 13117.9019 5845.7863 96.8501 -31431.6383 99999999.9999 0.0000 0.0000 8498.7260 99999999.9999 303.4450 99999999.9999 99999999.9999 302.2266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115850 3.34269e+13 -2.73279e+08 1764.47 -4.69634e+13 7.70905e+07 -699.936 3.72944e+13 3.94986e+07 13198 GPRESSURE: 115850 3.34269e+13 -2.73279e+08 1691.69 -4.69634e+13 7.70905e+07 -696.336 3.72944e+13 3.94987e+07 13206.8 PRESSAVG: 115850 3.34269e+13 -2.73279e+08 1829.34 -4.69634e+13 7.70914e+07 -1288.61 3.72944e+13 3.94991e+07 14052.4 GPRESSAVG: 115850 3.34269e+13 -2.73279e+08 1831.97 -4.69634e+13 7.70914e+07 -1287.44 3.72944e+13 3.94991e+07 14054 ENERGY: 115850 7225.2127 13065.0367 5853.1928 90.1748 -31452.8511 99999999.9999 0.0000 0.0000 8477.5237 99999999.9999 302.6880 99999999.9999 99999999.9999 303.1816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115900 3.34269e+13 -2.73279e+08 2795.57 -4.69634e+13 7.70915e+07 -1710.7 3.72944e+13 3.94996e+07 13909.3 GPRESSURE: 115900 3.34269e+13 -2.73279e+08 2786.96 -4.69634e+13 7.70916e+07 -1752.32 3.72944e+13 3.94996e+07 13868.3 PRESSAVG: 115900 3.34269e+13 -2.73279e+08 2024.01 -4.69634e+13 7.70918e+07 -1388.96 3.72944e+13 3.9499e+07 14421.2 GPRESSAVG: 115900 3.34269e+13 -2.73279e+08 2025.21 -4.69634e+13 7.70918e+07 -1389.92 3.72944e+13 3.9499e+07 14413.5 ENERGY: 115900 7236.9346 13025.6991 5867.3930 96.6575 -31440.1487 99999999.9999 0.0000 0.0000 8465.3545 99999999.9999 302.2535 99999999.9999 99999999.9999 302.0799 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 115950 3.34269e+13 -2.73279e+08 2397.79 -4.69634e+13 7.70909e+07 -2016.27 3.72944e+13 3.94981e+07 14358.1 GPRESSURE: 115950 3.34269e+13 -2.73279e+08 2272.48 -4.69634e+13 7.70908e+07 -2036.22 3.72944e+13 3.94981e+07 14392.6 PRESSAVG: 115950 3.34269e+13 -2.73279e+08 2175.01 -4.69634e+13 7.70912e+07 -1298.63 3.72944e+13 3.94993e+07 14351.1 GPRESSAVG: 115950 3.34269e+13 -2.73279e+08 2168.71 -4.69634e+13 7.70912e+07 -1297.67 3.72944e+13 3.94993e+07 14346.8 ENERGY: 115950 7247.6676 13048.0558 5839.4745 112.8991 -31418.1752 99999999.9999 0.0000 0.0000 8377.4185 99999999.9999 299.1137 99999999.9999 99999999.9999 302.2833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116000 3.34269e+13 -2.73278e+08 1842.85 -4.69634e+13 7.70917e+07 -1487.79 3.72944e+13 3.94995e+07 13860 GPRESSURE: 116000 3.34269e+13 -2.73278e+08 1796.77 -4.69634e+13 7.70916e+07 -1405.83 3.72944e+13 3.94995e+07 13847.9 PRESSAVG: 116000 3.34269e+13 -2.73279e+08 1845.23 -4.69634e+13 7.70916e+07 -1198.31 3.72944e+13 3.94995e+07 14094.9 GPRESSAVG: 116000 3.34269e+13 -2.73279e+08 1842.42 -4.69634e+13 7.70916e+07 -1199.19 3.72944e+13 3.94995e+07 14094.4 TIMING: 116000 CPU: 3903.25, 0.0332262/step Wall: 3903.25, 0.0332262/step, 1.24598 hours remaining, 71439 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116000 7179.3015 13017.7365 5843.0134 99.8443 -31443.1933 99999999.9999 0.0000 0.0000 8452.0432 99999999.9999 301.7782 99999999.9999 99999999.9999 301.0149 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 PRESSURE: 116050 3.34269e+13 -2.73279e+08 1483.31 -4.69634e+13 7.70904e+07 -1000.75 3.72944e+13 3.94993e+07 13459.2 GPRESSURE: 116050 3.34269e+13 -2.73279e+08 1454.08 -4.69634e+13 7.70905e+07 -987.657 3.72944e+13 3.94993e+07 13433.9 PRESSAVG: 116050 3.34269e+13 -2.73279e+08 1775.98 -4.69634e+13 7.70912e+07 -1226.97 3.72944e+13 3.94994e+07 14441.9 GPRESSAVG: 116050 3.34269e+13 -2.73279e+08 1778.45 -4.69634e+13 7.70912e+07 -1225.3 3.72944e+13 3.94994e+07 14435.5 ENERGY: 116050 7241.7879 13046.8032 5853.8814 83.7131 -31423.2647 99999999.9999 0.0000 0.0000 8333.8814 99999999.9999 297.5592 99999999.9999 99999999.9999 300.9350 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116100 3.34269e+13 -2.73279e+08 2324.96 -4.69634e+13 7.70911e+07 -1193.49 3.72944e+13 3.95008e+07 15180.7 GPRESSURE: 116100 3.34269e+13 -2.73279e+08 2322.26 -4.69634e+13 7.70911e+07 -1165.88 3.72944e+13 3.95007e+07 15203.6 PRESSAVG: 116100 3.34269e+13 -2.73279e+08 2011.7 -4.69634e+13 7.70913e+07 -1106.53 3.72944e+13 3.94994e+07 14381 GPRESSAVG: 116100 3.34269e+13 -2.73279e+08 2012.76 -4.69634e+13 7.70913e+07 -1104.4 3.72944e+13 3.94994e+07 14376.2 ENERGY: 116100 7190.7461 13073.6377 5879.0797 90.9460 -31465.6196 99999999.9999 0.0000 0.0000 8452.8144 99999999.9999 301.8057 99999999.9999 99999999.9999 301.9561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116150 3.34269e+13 -2.73279e+08 2404.94 -4.69634e+13 7.70914e+07 -793.027 3.72944e+13 3.94994e+07 13629.8 GPRESSURE: 116150 3.34269e+13 -2.73279e+08 2402.33 -4.69634e+13 7.70913e+07 -842.322 3.72944e+13 3.94993e+07 13748.1 PRESSAVG: 116150 3.34269e+13 -2.73279e+08 1814.12 -4.69634e+13 7.70913e+07 -1225.39 3.72944e+13 3.94992e+07 14228.3 GPRESSAVG: 116150 3.34269e+13 -2.73279e+08 1814.27 -4.69634e+13 7.70913e+07 -1231.74 3.72944e+13 3.94992e+07 14230.1 ENERGY: 116150 7192.0738 12987.9500 5814.5135 89.1612 -31414.0375 99999999.9999 0.0000 0.0000 8525.2229 99999999.9999 304.3910 99999999.9999 99999999.9999 300.4503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116200 3.34269e+13 -2.73278e+08 1483.56 -4.69634e+13 7.70908e+07 -1651.61 3.72944e+13 3.94982e+07 14036.9 GPRESSURE: 116200 3.34269e+13 -2.73278e+08 1489.25 -4.69634e+13 7.70908e+07 -1666.1 3.72944e+13 3.94982e+07 14067.3 PRESSAVG: 116200 3.34269e+13 -2.73279e+08 1987.5 -4.69634e+13 7.70918e+07 -1283.6 3.72944e+13 3.94992e+07 14281.4 GPRESSAVG: 116200 3.34269e+13 -2.73279e+08 1988.4 -4.69634e+13 7.70918e+07 -1280.4 3.72944e+13 3.94992e+07 14278.2 ENERGY: 116200 7216.9927 13068.2198 5844.3885 95.6527 -31438.8329 99999999.9999 0.0000 0.0000 8379.8984 99999999.9999 299.2023 99999999.9999 99999999.9999 299.4305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116250 3.34269e+13 -2.73279e+08 1976.02 -4.69634e+13 7.70919e+07 -1207.58 3.72944e+13 3.95e+07 15461.1 GPRESSURE: 116250 3.34269e+13 -2.73279e+08 1974.02 -4.69634e+13 7.70919e+07 -1159.99 3.72944e+13 3.95e+07 15413.5 PRESSAVG: 116250 3.34269e+13 -2.73279e+08 1854.28 -4.69634e+13 7.70918e+07 -1474.91 3.72944e+13 3.94988e+07 14424 GPRESSAVG: 116250 3.34269e+13 -2.73279e+08 1859.1 -4.69634e+13 7.70918e+07 -1476.08 3.72944e+13 3.94988e+07 14415.8 ENERGY: 116250 7224.0158 13012.3898 5861.0730 91.3851 -31438.2530 99999999.9999 0.0000 0.0000 8406.7559 99999999.9999 300.1612 99999999.9999 99999999.9999 300.3270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116300 3.34269e+13 -2.73278e+08 2361.82 -4.69634e+13 7.70916e+07 -904.711 3.72944e+13 3.94984e+07 14023.9 GPRESSURE: 116300 3.34269e+13 -2.73278e+08 2324.29 -4.69634e+13 7.70916e+07 -872.06 3.72944e+13 3.94983e+07 14083.7 PRESSAVG: 116300 3.34269e+13 -2.73279e+08 1876.09 -4.69634e+13 7.70919e+07 -1191.36 3.72944e+13 3.94997e+07 14206.1 GPRESSAVG: 116300 3.34269e+13 -2.73279e+08 1870.18 -4.69634e+13 7.70919e+07 -1191.56 3.72944e+13 3.94997e+07 14207 ENERGY: 116300 7225.1274 13107.8658 5853.4193 86.8517 -31444.5768 99999999.9999 0.0000 0.0000 8379.4894 99999999.9999 299.1877 99999999.9999 99999999.9999 302.0456 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116350 3.34269e+13 -2.73279e+08 1578.43 -4.69634e+13 7.70915e+07 -1340.83 3.72944e+13 3.94987e+07 13766.4 GPRESSURE: 116350 3.34269e+13 -2.73279e+08 1659.12 -4.69634e+13 7.70916e+07 -1317.35 3.72944e+13 3.94988e+07 13749.8 PRESSAVG: 116350 3.34269e+13 -2.73278e+08 1644.99 -4.69634e+13 7.70912e+07 -1355.52 3.72944e+13 3.94991e+07 14099.6 GPRESSAVG: 116350 3.34269e+13 -2.73278e+08 1646.18 -4.69634e+13 7.70912e+07 -1355.12 3.72944e+13 3.94991e+07 14094.6 ENERGY: 116350 7167.0157 12999.6966 5890.9154 106.0445 -31447.4355 99999999.9999 0.0000 0.0000 8383.1481 99999999.9999 299.3183 99999999.9999 99999999.9999 300.9116 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 3942.5 LOAD: AVG 3.00826 MAX 3.21305 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.974752 LDB: TIME 3942.51 LOAD: AVG 3.00826 MAX 3.06328 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.974752 PRESSURE: 116400 3.34269e+13 -2.73279e+08 2069.53 -4.69634e+13 7.70918e+07 -1856.29 3.72944e+13 3.94998e+07 13122.5 GPRESSURE: 116400 3.34269e+13 -2.73279e+08 2059 -4.69634e+13 7.70918e+07 -1862.06 3.72944e+13 3.94998e+07 13137.6 PRESSAVG: 116400 3.34269e+13 -2.73279e+08 2118.68 -4.69634e+13 7.70914e+07 -1258.61 3.72944e+13 3.94993e+07 14373.6 GPRESSAVG: 116400 3.34269e+13 -2.73279e+08 2121.14 -4.69634e+13 7.70914e+07 -1256.52 3.72944e+13 3.94993e+07 14368.4 ENERGY: 116400 7202.2195 12984.4957 5834.4860 99.2983 -31466.5281 99999999.9999 0.0000 0.0000 8531.1040 99999999.9999 304.6010 99999999.9999 99999999.9999 300.1724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116450 3.34269e+13 -2.73279e+08 2518.11 -4.69634e+13 7.70916e+07 -865.35 3.72944e+13 3.94996e+07 14801.8 GPRESSURE: 116450 3.34269e+13 -2.73279e+08 2475.77 -4.69634e+13 7.70915e+07 -833.45 3.72944e+13 3.94997e+07 14816.5 PRESSAVG: 116450 3.34269e+13 -2.73279e+08 1649.78 -4.69634e+13 7.70918e+07 -1014.63 3.72944e+13 3.94988e+07 14094.1 GPRESSAVG: 116450 3.34269e+13 -2.73279e+08 1648.19 -4.69634e+13 7.70918e+07 -1019.83 3.72944e+13 3.94988e+07 14093.8 ENERGY: 116450 7214.2394 13055.0557 5860.0080 92.9215 -31467.7852 99999999.9999 0.0000 0.0000 8448.1922 99999999.9999 301.6407 99999999.9999 99999999.9999 301.0874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116500 3.34269e+13 -2.73279e+08 1535.84 -4.69634e+13 7.70921e+07 -1240.41 3.72944e+13 3.94991e+07 14769 GPRESSURE: 116500 3.34269e+13 -2.73279e+08 1453.85 -4.69634e+13 7.70921e+07 -1196.93 3.72944e+13 3.94991e+07 14746.9 PRESSAVG: 116500 3.34269e+13 -2.73279e+08 2059.74 -4.69634e+13 7.70916e+07 -1102.76 3.72944e+13 3.94992e+07 14301.8 GPRESSAVG: 116500 3.34269e+13 -2.73279e+08 2061.94 -4.69634e+13 7.70916e+07 -1100.67 3.72944e+13 3.94992e+07 14298 TIMING: 116500 CPU: 3919.88, 0.0332677/step Wall: 3919.88, 0.0332677/step, 1.24292 hours remaining, 71376 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116500 7221.1941 13127.1197 5839.8157 98.9911 -31427.8235 99999999.9999 0.0000 0.0000 8379.6641 99999999.9999 299.1939 99999999.9999 99999999.9999 301.4743 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116550 3.34269e+13 -2.7328e+08 1953.41 -4.69634e+13 7.70918e+07 -1375.43 3.72944e+13 3.95e+07 13874.1 GPRESSURE: 116550 3.34269e+13 -2.7328e+08 1953.05 -4.69634e+13 7.70918e+07 -1354.93 3.72944e+13 3.95e+07 13902.5 PRESSAVG: 116550 3.34269e+13 -2.73279e+08 1695.51 -4.69634e+13 7.70917e+07 -1489.53 3.72944e+13 3.94996e+07 14399.2 GPRESSAVG: 116550 3.34269e+13 -2.73279e+08 1694.8 -4.69634e+13 7.70917e+07 -1489.97 3.72944e+13 3.94996e+07 14397.5 ENERGY: 116550 7219.4684 13024.4582 5824.6734 95.9395 -31399.9689 99999999.9999 0.0000 0.0000 8440.5883 99999999.9999 301.3692 99999999.9999 99999999.9999 301.1444 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116600 3.34269e+13 -2.73279e+08 2794.05 -4.69634e+13 7.70919e+07 -1802.87 3.72944e+13 3.94979e+07 15806.9 GPRESSURE: 116600 3.34269e+13 -2.73279e+08 2731.69 -4.69634e+13 7.70918e+07 -1766.06 3.72944e+13 3.94979e+07 15808.3 PRESSAVG: 116600 3.34269e+13 -2.73279e+08 2061.2 -4.69634e+13 7.70912e+07 -1321.17 3.72944e+13 3.94991e+07 14565.3 GPRESSAVG: 116600 3.34269e+13 -2.73279e+08 2061.86 -4.69634e+13 7.70912e+07 -1320.46 3.72944e+13 3.94991e+07 14564.4 ENERGY: 116600 7188.6424 13141.5993 5820.1143 88.9664 -31428.7116 99999999.9999 0.0000 0.0000 8398.9039 99999999.9999 299.8809 99999999.9999 99999999.9999 301.0854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116650 3.34269e+13 -2.73278e+08 1918.02 -4.69634e+13 7.70923e+07 -1855.72 3.72944e+13 3.9499e+07 12965.7 GPRESSURE: 116650 3.34269e+13 -2.73278e+08 1921.92 -4.69634e+13 7.70923e+07 -1842.33 3.72944e+13 3.9499e+07 12933.9 PRESSAVG: 116650 3.34269e+13 -2.73279e+08 1913.33 -4.69634e+13 7.70918e+07 -1255.62 3.72944e+13 3.94999e+07 14265.9 GPRESSAVG: 116650 3.34269e+13 -2.73279e+08 1914.22 -4.69634e+13 7.70918e+07 -1249.88 3.72944e+13 3.94999e+07 14257.2 ENERGY: 116650 7214.0306 13055.0020 5847.8062 83.8335 -31412.9064 99999999.9999 0.0000 0.0000 8399.7388 99999999.9999 299.9107 99999999.9999 99999999.9999 302.1859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116700 3.34269e+13 -2.73278e+08 2179.14 -4.69634e+13 7.70915e+07 -810.531 3.72944e+13 3.94978e+07 14173.7 GPRESSURE: 116700 3.34269e+13 -2.73278e+08 2190.77 -4.69634e+13 7.70915e+07 -875.356 3.72944e+13 3.94978e+07 14198.1 PRESSAVG: 116700 3.34269e+13 -2.73279e+08 1785.14 -4.69634e+13 7.70917e+07 -1185.17 3.72944e+13 3.94991e+07 14307.8 GPRESSAVG: 116700 3.34269e+13 -2.73279e+08 1784.29 -4.69634e+13 7.70917e+07 -1184.2 3.72944e+13 3.94991e+07 14302.9 ENERGY: 116700 7149.3403 13078.3526 5853.3599 102.8518 -31435.0127 99999999.9999 0.0000 0.0000 8418.7305 99999999.9999 300.5888 99999999.9999 99999999.9999 301.2881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116750 3.34269e+13 -2.73278e+08 1941.39 -4.69634e+13 7.70915e+07 -936.186 3.72944e+13 3.94993e+07 15209.7 GPRESSURE: 116750 3.34269e+13 -2.73278e+08 1970.48 -4.69634e+13 7.70915e+07 -963.374 3.72944e+13 3.94992e+07 15175.6 PRESSAVG: 116750 3.34269e+13 -2.73279e+08 1961.67 -4.69634e+13 7.70916e+07 -1121.07 3.72944e+13 3.94994e+07 14076.6 GPRESSAVG: 116750 3.34269e+13 -2.73279e+08 1962.27 -4.69634e+13 7.70916e+07 -1124.04 3.72944e+13 3.94994e+07 14073.4 ENERGY: 116750 7209.1005 12967.4866 5834.5228 89.8473 -31396.1548 99999999.9999 0.0000 0.0000 8510.5357 99999999.9999 303.8666 99999999.9999 99999999.9999 300.7500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116800 3.34269e+13 -2.73278e+08 2353.63 -4.69634e+13 7.7091e+07 -1483.52 3.72944e+13 3.95003e+07 13857.1 GPRESSURE: 116800 3.34269e+13 -2.73278e+08 2390.78 -4.69634e+13 7.70911e+07 -1478.15 3.72944e+13 3.95003e+07 13819.4 PRESSAVG: 116800 3.34269e+13 -2.73278e+08 2063.23 -4.69634e+13 7.70915e+07 -1231.26 3.72944e+13 3.94992e+07 14491 GPRESSAVG: 116800 3.34269e+13 -2.73278e+08 2067.18 -4.69634e+13 7.70915e+07 -1230.4 3.72944e+13 3.94992e+07 14485.1 ENERGY: 116800 7232.7230 13074.2609 5817.5317 89.9345 -31412.0490 99999999.9999 0.0000 0.0000 8429.7653 99999999.9999 300.9827 99999999.9999 99999999.9999 301.6503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116850 3.34269e+13 -2.73279e+08 2407.78 -4.69634e+13 7.70918e+07 -1587.02 3.72944e+13 3.95e+07 12997.4 GPRESSURE: 116850 3.34269e+13 -2.73279e+08 2418.49 -4.69634e+13 7.70919e+07 -1576.52 3.72944e+13 3.94999e+07 13011.2 PRESSAVG: 116850 3.34269e+13 -2.73279e+08 2108.15 -4.69634e+13 7.70914e+07 -1391.52 3.72944e+13 3.94993e+07 14198.9 GPRESSAVG: 116850 3.34269e+13 -2.73279e+08 2105.74 -4.69634e+13 7.70914e+07 -1394.62 3.72944e+13 3.94993e+07 14200.5 ENERGY: 116850 7224.0130 13099.7182 5864.6334 98.3074 -31421.2930 99999999.9999 0.0000 0.0000 8408.1489 99999999.9999 300.2109 99999999.9999 99999999.9999 301.7576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116900 3.34269e+13 -2.73279e+08 1934.04 -4.69634e+13 7.70919e+07 -1314.61 3.72944e+13 3.94989e+07 14188.1 GPRESSURE: 116900 3.34269e+13 -2.73279e+08 1937.93 -4.69634e+13 7.70919e+07 -1277.51 3.72944e+13 3.94989e+07 14153.3 PRESSAVG: 116900 3.34269e+13 -2.73279e+08 2058.56 -4.69634e+13 7.7092e+07 -1299.59 3.72944e+13 3.94989e+07 14360.1 GPRESSAVG: 116900 3.34269e+13 -2.73279e+08 2053.92 -4.69634e+13 7.70919e+07 -1291.91 3.72944e+13 3.94989e+07 14355.1 ENERGY: 116900 7209.4260 13102.6604 5844.1143 103.6346 -31449.3779 99999999.9999 0.0000 0.0000 8439.6310 99999999.9999 301.3350 99999999.9999 99999999.9999 302.3346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 116950 3.34269e+13 -2.73279e+08 2150.6 -4.69634e+13 7.70911e+07 -777.121 3.72944e+13 3.95e+07 15342.2 GPRESSURE: 116950 3.34269e+13 -2.73278e+08 2161.79 -4.69634e+13 7.70912e+07 -816.017 3.72944e+13 3.95e+07 15288.9 PRESSAVG: 116950 3.34269e+13 -2.73279e+08 1814.72 -4.69634e+13 7.70914e+07 -939.501 3.72944e+13 3.94995e+07 14076.1 GPRESSAVG: 116950 3.34269e+13 -2.73279e+08 1816.83 -4.69634e+13 7.70914e+07 -945.767 3.72944e+13 3.94995e+07 14069.9 ENERGY: 116950 7205.5784 13057.5282 5809.9604 96.3707 -31457.3133 99999999.9999 0.0000 0.0000 8448.6819 99999999.9999 301.6582 99999999.9999 99999999.9999 301.3883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117000 3.34269e+13 -2.73279e+08 1829.61 -4.69634e+13 7.7091e+07 -1627.5 3.72944e+13 3.94991e+07 13854.6 GPRESSURE: 117000 3.34269e+13 -2.73279e+08 1815.02 -4.69634e+13 7.7091e+07 -1632.9 3.72944e+13 3.9499e+07 13840.6 PRESSAVG: 117000 3.34269e+13 -2.73278e+08 2175.01 -4.69634e+13 7.70916e+07 -1085.25 3.72944e+13 3.94992e+07 14329.1 GPRESSAVG: 117000 3.34269e+13 -2.73278e+08 2178.34 -4.69634e+13 7.70916e+07 -1084.25 3.72944e+13 3.94992e+07 14326.4 TIMING: 117000 CPU: 3936.52, 0.0332799/step Wall: 3936.52, 0.0332799/step, 1.23875 hours remaining, 71565 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117000 7183.2437 13016.8106 5833.4562 97.8971 -31401.9622 99999999.9999 0.0000 0.0000 8376.9499 99999999.9999 299.0970 99999999.9999 99999999.9999 300.7757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117050 3.34269e+13 -2.73279e+08 1608.57 -4.69634e+13 7.70909e+07 -1332.21 3.72944e+13 3.94986e+07 14535.7 GPRESSURE: 117050 3.34269e+13 -2.73279e+08 1606.58 -4.69634e+13 7.70909e+07 -1346.1 3.72944e+13 3.94987e+07 14537.6 PRESSAVG: 117050 3.34269e+13 -2.73279e+08 1993.88 -4.69634e+13 7.70913e+07 -1436.45 3.72944e+13 3.94998e+07 14197.8 GPRESSAVG: 117050 3.34269e+13 -2.73279e+08 1988.03 -4.69634e+13 7.70913e+07 -1433.29 3.72944e+13 3.94998e+07 14192.4 ENERGY: 117050 7200.0728 13020.8413 5827.4456 95.2205 -31421.7992 99999999.9999 0.0000 0.0000 8417.6668 99999999.9999 300.5508 99999999.9999 99999999.9999 300.4596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117100 3.34269e+13 -2.73278e+08 2574.85 -4.69634e+13 7.70914e+07 -1479.46 3.72944e+13 3.94997e+07 14843.6 GPRESSURE: 117100 3.34269e+13 -2.73278e+08 2600.35 -4.69634e+13 7.70914e+07 -1580.3 3.72944e+13 3.94997e+07 14886 PRESSAVG: 117100 3.34269e+13 -2.73279e+08 1785.14 -4.69634e+13 7.70915e+07 -1097.36 3.72944e+13 3.94992e+07 14394 GPRESSAVG: 117100 3.34269e+13 -2.73279e+08 1789.92 -4.69634e+13 7.70915e+07 -1107.61 3.72944e+13 3.94992e+07 14394.4 ENERGY: 117100 7141.3929 13036.4730 5869.2750 79.1950 -31420.7280 99999999.9999 0.0000 0.0000 8447.3468 99999999.9999 301.6105 99999999.9999 99999999.9999 299.4779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117150 3.34269e+13 -2.73279e+08 2011.55 -4.69634e+13 7.70927e+07 -1462.43 3.72944e+13 3.94988e+07 13808.4 GPRESSURE: 117150 3.34269e+13 -2.73279e+08 2056.18 -4.69634e+13 7.70928e+07 -1388.33 3.72944e+13 3.94988e+07 13815.8 PRESSAVG: 117150 3.34269e+13 -2.73279e+08 2108.12 -4.69634e+13 7.70917e+07 -1689.44 3.72944e+13 3.94994e+07 14197.6 GPRESSAVG: 117150 3.34269e+13 -2.73279e+08 2104.81 -4.69634e+13 7.70917e+07 -1683.41 3.72944e+13 3.94994e+07 14191.5 ENERGY: 117150 7182.7593 12967.4731 5879.0021 94.7680 -31398.4791 99999999.9999 0.0000 0.0000 8409.1712 99999999.9999 300.2474 99999999.9999 99999999.9999 299.6303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117200 3.34269e+13 -2.73279e+08 2318.62 -4.69634e+13 7.70918e+07 -1885.06 3.72944e+13 3.94994e+07 14070.4 GPRESSURE: 117200 3.34269e+13 -2.73279e+08 2298.48 -4.69634e+13 7.70918e+07 -1848.51 3.72944e+13 3.94994e+07 14086.8 PRESSAVG: 117200 3.34269e+13 -2.73279e+08 1729.81 -4.69634e+13 7.70917e+07 -1168.68 3.72944e+13 3.94992e+07 14675.4 GPRESSAVG: 117200 3.34269e+13 -2.73279e+08 1728.96 -4.69634e+13 7.70917e+07 -1167.44 3.72944e+13 3.94992e+07 14672.6 ENERGY: 117200 7267.5144 13124.8551 5831.8535 79.5161 -31430.2059 99999999.9999 0.0000 0.0000 8441.6800 99999999.9999 301.4082 99999999.9999 99999999.9999 300.7873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117250 3.34269e+13 -2.73278e+08 2184.33 -4.69634e+13 7.7091e+07 -978.929 3.72944e+13 3.94991e+07 14951.6 GPRESSURE: 117250 3.34269e+13 -2.73278e+08 2160.53 -4.69634e+13 7.7091e+07 -972.326 3.72944e+13 3.94992e+07 14966 PRESSAVG: 117250 3.34269e+13 -2.73279e+08 2021.56 -4.69634e+13 7.70913e+07 -1191.26 3.72944e+13 3.94992e+07 14441.7 GPRESSAVG: 117250 3.34269e+13 -2.73279e+08 2025.23 -4.69634e+13 7.70913e+07 -1193.71 3.72944e+13 3.94992e+07 14438.5 ENERGY: 117250 7268.7732 12999.7044 5831.0043 97.5945 -31438.5054 99999999.9999 0.0000 0.0000 8392.7250 99999999.9999 299.6602 99999999.9999 99999999.9999 300.9637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117300 3.34269e+13 -2.73279e+08 1686.16 -4.69634e+13 7.70913e+07 -727.37 3.72944e+13 3.94989e+07 14716.4 GPRESSURE: 117300 3.34269e+13 -2.73279e+08 1786.54 -4.69634e+13 7.70913e+07 -728.908 3.72944e+13 3.94989e+07 14738.4 PRESSAVG: 117300 3.34269e+13 -2.73279e+08 1889.22 -4.69634e+13 7.70914e+07 -1272.27 3.72944e+13 3.94993e+07 14191.5 GPRESSAVG: 117300 3.34269e+13 -2.73279e+08 1888.32 -4.69634e+13 7.70914e+07 -1271.08 3.72944e+13 3.94993e+07 14191 ENERGY: 117300 7229.6810 12964.8722 5826.8593 99.8050 -31434.4407 99999999.9999 0.0000 0.0000 8422.0887 99999999.9999 300.7087 99999999.9999 99999999.9999 300.5180 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117350 3.34269e+13 -2.73278e+08 1418.51 -4.69634e+13 7.70909e+07 -1757.85 3.72944e+13 3.94999e+07 13836.4 GPRESSURE: 117350 3.34269e+13 -2.73278e+08 1378.92 -4.69634e+13 7.70909e+07 -1806.47 3.72944e+13 3.94999e+07 13833.4 PRESSAVG: 117350 3.34269e+13 -2.73279e+08 1762.56 -4.69634e+13 7.70918e+07 -1168.42 3.72944e+13 3.94993e+07 13930 GPRESSAVG: 117350 3.34269e+13 -2.73279e+08 1765.25 -4.69634e+13 7.70918e+07 -1172.2 3.72944e+13 3.94993e+07 13922.7 ENERGY: 117350 7194.9033 12998.4987 5843.1438 96.9492 -31465.6064 99999999.9999 0.0000 0.0000 8399.6017 99999999.9999 299.9058 99999999.9999 99999999.9999 299.7144 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117400 3.34269e+13 -2.73279e+08 2405.88 -4.69634e+13 7.7091e+07 -980.836 3.72944e+13 3.95001e+07 14932.7 GPRESSURE: 117400 3.34269e+13 -2.73279e+08 2455.15 -4.69634e+13 7.7091e+07 -1003.48 3.72944e+13 3.95e+07 14958.1 PRESSAVG: 117400 3.34269e+13 -2.73278e+08 1994.5 -4.69634e+13 7.70912e+07 -1400.98 3.72944e+13 3.94988e+07 14449.8 GPRESSAVG: 117400 3.34269e+13 -2.73278e+08 1994.01 -4.69634e+13 7.70912e+07 -1399.36 3.72944e+13 3.94988e+07 14447.7 ENERGY: 117400 7188.3591 13005.6432 5801.2038 97.5998 -31443.3238 99999999.9999 0.0000 0.0000 8366.0442 99999999.9999 298.7076 99999999.9999 99999999.9999 299.2789 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117450 3.34269e+13 -2.73279e+08 2270.39 -4.69634e+13 7.70915e+07 -1479.78 3.72944e+13 3.9499e+07 13353.8 GPRESSURE: 117450 3.34269e+13 -2.73279e+08 2323.11 -4.69634e+13 7.70916e+07 -1465.25 3.72944e+13 3.9499e+07 13347.5 PRESSAVG: 117450 3.34269e+13 -2.73279e+08 1937.01 -4.69634e+13 7.70918e+07 -1418.4 3.72944e+13 3.94992e+07 14056.5 GPRESSAVG: 117450 3.34269e+13 -2.73279e+08 1938.73 -4.69634e+13 7.70918e+07 -1421.91 3.72944e+13 3.94992e+07 14048.9 ENERGY: 117450 7219.3201 13039.7795 5832.0921 93.7531 -31432.5905 99999999.9999 0.0000 0.0000 8364.7785 99999999.9999 298.6624 99999999.9999 99999999.9999 300.1298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117500 3.34269e+13 -2.73278e+08 2754.16 -4.69634e+13 7.70911e+07 -1519.92 3.72944e+13 3.94999e+07 13640.8 GPRESSURE: 117500 3.34269e+13 -2.73278e+08 2708.86 -4.69634e+13 7.70911e+07 -1377.51 3.72944e+13 3.94998e+07 13626.5 PRESSAVG: 117500 3.34269e+13 -2.73279e+08 2065.7 -4.69634e+13 7.70912e+07 -1618.82 3.72944e+13 3.94993e+07 14194.8 GPRESSAVG: 117500 3.34269e+13 -2.73279e+08 2062.28 -4.69634e+13 7.70912e+07 -1614.42 3.72944e+13 3.94993e+07 14193.4 TIMING: 117500 CPU: 3953.15, 0.0332624/step Wall: 3953.15, 0.0332624/step, 1.23348 hours remaining, 71400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117500 7209.9562 13044.3881 5834.2661 83.0758 -31419.2606 99999999.9999 0.0000 0.0000 8447.6244 99999999.9999 301.6204 99999999.9999 99999999.9999 300.3253 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117550 3.34269e+13 -2.73279e+08 995.19 -4.69634e+13 7.70925e+07 -914.185 3.72944e+13 3.95e+07 14090.1 GPRESSURE: 117550 3.34269e+13 -2.73278e+08 1044.73 -4.69634e+13 7.70925e+07 -918.983 3.72944e+13 3.95e+07 14103.7 PRESSAVG: 117550 3.34269e+13 -2.73279e+08 1728.15 -4.69634e+13 7.70917e+07 -1113.39 3.72944e+13 3.94995e+07 14352.1 GPRESSAVG: 117550 3.34269e+13 -2.73279e+08 1729.6 -4.69634e+13 7.70917e+07 -1112.86 3.72944e+13 3.94995e+07 14348.3 ENERGY: 117550 7234.6313 13042.3883 5852.2912 102.5332 -31446.0446 99999999.9999 0.0000 0.0000 8470.2002 99999999.9999 302.4265 99999999.9999 99999999.9999 300.2201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117600 3.34269e+13 -2.73278e+08 1807.65 -4.69634e+13 7.70922e+07 -1046.56 3.72944e+13 3.95004e+07 14892.6 GPRESSURE: 117600 3.34269e+13 -2.73278e+08 1800.47 -4.69634e+13 7.70922e+07 -1141.04 3.72944e+13 3.95005e+07 14912.7 PRESSAVG: 117600 3.34269e+13 -2.73279e+08 2069.97 -4.69634e+13 7.70914e+07 -957.215 3.72944e+13 3.94992e+07 14116.9 GPRESSAVG: 117600 3.34269e+13 -2.73279e+08 2071.29 -4.69634e+13 7.70914e+07 -960.917 3.72944e+13 3.94992e+07 14112.8 ENERGY: 117600 7217.3880 13137.8517 5844.3230 100.4351 -31459.5658 99999999.9999 0.0000 0.0000 8359.5624 99999999.9999 298.4762 99999999.9999 99999999.9999 302.0616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117650 3.34269e+13 -2.73278e+08 1958.61 -4.69634e+13 7.70922e+07 -956.277 3.72944e+13 3.94985e+07 14805.9 GPRESSURE: 117650 3.34269e+13 -2.73278e+08 1924.95 -4.69634e+13 7.70922e+07 -906.828 3.72944e+13 3.94985e+07 14808 PRESSAVG: 117650 3.34269e+13 -2.73279e+08 1916.38 -4.69634e+13 7.70914e+07 -1155.38 3.72944e+13 3.94993e+07 14314.9 GPRESSAVG: 117650 3.34269e+13 -2.73279e+08 1913.14 -4.69634e+13 7.70913e+07 -1149.5 3.72944e+13 3.94993e+07 14309.2 ENERGY: 117650 7184.6216 13094.2648 5818.3468 97.9876 -31476.3789 99999999.9999 0.0000 0.0000 8407.9857 99999999.9999 300.2051 99999999.9999 99999999.9999 302.4921 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117700 3.34269e+13 -2.73279e+08 1933.31 -4.69634e+13 7.70913e+07 -1584.66 3.72944e+13 3.94997e+07 14493.3 GPRESSURE: 117700 3.34269e+13 -2.73279e+08 1857.3 -4.69634e+13 7.70914e+07 -1546.54 3.72944e+13 3.94997e+07 14520.6 PRESSAVG: 117700 3.34269e+13 -2.73278e+08 2099.73 -4.69634e+13 7.70913e+07 -1524.12 3.72944e+13 3.94993e+07 14367.3 GPRESSAVG: 117700 3.34269e+13 -2.73278e+08 2097.03 -4.69634e+13 7.70913e+07 -1524.58 3.72944e+13 3.94993e+07 14368.3 ENERGY: 117700 7178.9281 13118.1798 5854.8871 88.6880 -31438.6374 99999999.9999 0.0000 0.0000 8485.7418 99999999.9999 302.9814 99999999.9999 99999999.9999 302.9407 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117750 3.34269e+13 -2.73279e+08 1264.47 -4.69634e+13 7.70913e+07 -668.943 3.72944e+13 3.94979e+07 14597.8 GPRESSURE: 117750 3.34269e+13 -2.73279e+08 1303.31 -4.69634e+13 7.70913e+07 -723.008 3.72944e+13 3.94978e+07 14522.8 PRESSAVG: 117750 3.34269e+13 -2.73279e+08 1582.9 -4.69634e+13 7.70918e+07 -1257 3.72944e+13 3.94993e+07 14383.9 GPRESSAVG: 117750 3.34269e+13 -2.73279e+08 1587.68 -4.69634e+13 7.70918e+07 -1259.98 3.72944e+13 3.94993e+07 14377.2 ENERGY: 117750 7162.2260 12985.4393 5869.6254 89.2630 -31459.3668 99999999.9999 0.0000 0.0000 8582.3196 99999999.9999 306.4297 99999999.9999 99999999.9999 301.7411 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117800 3.34269e+13 -2.73278e+08 2618.39 -4.69634e+13 7.70912e+07 -1606.25 3.72944e+13 3.94993e+07 14814.8 GPRESSURE: 117800 3.34269e+13 -2.73278e+08 2582.19 -4.69634e+13 7.70912e+07 -1567.26 3.72944e+13 3.94993e+07 14880 PRESSAVG: 117800 3.34269e+13 -2.73279e+08 1936.81 -4.69634e+13 7.70912e+07 -1176.43 3.72944e+13 3.94992e+07 13964.2 GPRESSAVG: 117800 3.34269e+13 -2.73279e+08 1936.74 -4.69634e+13 7.70911e+07 -1174.29 3.72944e+13 3.94992e+07 13960.9 ENERGY: 117800 7254.8682 13053.1714 5813.7171 85.3249 -31419.9151 99999999.9999 0.0000 0.0000 8516.2636 99999999.9999 304.0712 99999999.9999 99999999.9999 302.1233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117850 3.34269e+13 -2.73278e+08 1690.91 -4.69634e+13 7.7092e+07 -1318.46 3.72944e+13 3.94993e+07 15057.9 GPRESSURE: 117850 3.34269e+13 -2.73278e+08 1663.24 -4.69634e+13 7.7092e+07 -1323.51 3.72944e+13 3.94992e+07 15057.7 PRESSAVG: 117850 3.34269e+13 -2.73279e+08 2078.68 -4.69634e+13 7.70914e+07 -1173.77 3.72944e+13 3.94993e+07 14558.9 GPRESSAVG: 117850 3.34269e+13 -2.73279e+08 2076.33 -4.69634e+13 7.70914e+07 -1172.56 3.72944e+13 3.94993e+07 14553.7 ENERGY: 117850 7191.6089 13055.1171 5896.9132 86.8041 -31416.8908 99999999.9999 0.0000 0.0000 8510.6817 99999999.9999 303.8718 99999999.9999 99999999.9999 302.3461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117900 3.34269e+13 -2.73279e+08 1960.94 -4.69634e+13 7.7092e+07 -1333.48 3.72944e+13 3.9499e+07 14463.8 GPRESSURE: 117900 3.34269e+13 -2.73279e+08 1986.11 -4.69634e+13 7.70921e+07 -1365.4 3.72944e+13 3.94989e+07 14527.1 PRESSAVG: 117900 3.34269e+13 -2.73279e+08 1610.49 -4.69634e+13 7.70915e+07 -1115.06 3.72944e+13 3.94989e+07 14119.2 GPRESSAVG: 117900 3.34269e+13 -2.73279e+08 1611.69 -4.69634e+13 7.70915e+07 -1114.44 3.72944e+13 3.94989e+07 14118.9 ENERGY: 117900 7207.1353 13211.7098 5859.3342 96.3419 -31418.7974 99999999.9999 0.0000 0.0000 8414.7065 99999999.9999 300.4451 99999999.9999 99999999.9999 302.5443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 117950 3.34269e+13 -2.73278e+08 2241.02 -4.69634e+13 7.70908e+07 -1727.42 3.72944e+13 3.95006e+07 14337 GPRESSURE: 117950 3.34269e+13 -2.73278e+08 2170.71 -4.69634e+13 7.70907e+07 -1674.43 3.72944e+13 3.95006e+07 14301.2 PRESSAVG: 117950 3.34269e+13 -2.73279e+08 1905.98 -4.69634e+13 7.70919e+07 -1197.87 3.72944e+13 3.95002e+07 14034.8 GPRESSAVG: 117950 3.34269e+13 -2.73279e+08 1907.68 -4.69634e+13 7.70919e+07 -1195.19 3.72944e+13 3.95002e+07 14030.2 ENERGY: 117950 7307.2310 13123.4236 5857.0371 86.4459 -31415.2342 99999999.9999 0.0000 0.0000 8388.4343 99999999.9999 299.5070 99999999.9999 99999999.9999 302.9044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118000 3.34269e+13 -2.73279e+08 1929.55 -4.69634e+13 7.70913e+07 -1058.74 3.72944e+13 3.95001e+07 14373.8 GPRESSURE: 118000 3.34269e+13 -2.73279e+08 1892.49 -4.69634e+13 7.70913e+07 -1076.84 3.72944e+13 3.95002e+07 14411.8 PRESSAVG: 118000 3.34269e+13 -2.73279e+08 2020.2 -4.69634e+13 7.70915e+07 -1542.76 3.72944e+13 3.94993e+07 14600.9 GPRESSAVG: 118000 3.34269e+13 -2.73279e+08 2019.59 -4.69634e+13 7.70915e+07 -1542.35 3.72944e+13 3.94993e+07 14594.3 TIMING: 118000 CPU: 3969.74, 0.0331873/step Wall: 3969.74, 0.0331873/step, 1.22609 hours remaining, 71534 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 7240.2987 13061.9002 5851.9327 87.6227 -31407.0218 99999999.9999 0.0000 0.0000 8460.4463 99999999.9999 302.0782 99999999.9999 99999999.9999 302.4119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118050 3.34269e+13 -2.73278e+08 2226.07 -4.69634e+13 7.7091e+07 -932.347 3.72944e+13 3.9499e+07 13216.7 GPRESSURE: 118050 3.34269e+13 -2.73278e+08 2260.07 -4.69634e+13 7.7091e+07 -959.82 3.72944e+13 3.9499e+07 13154.7 PRESSAVG: 118050 3.34269e+13 -2.73278e+08 1959.84 -4.69634e+13 7.70914e+07 -1385.34 3.72944e+13 3.94997e+07 14152.9 GPRESSAVG: 118050 3.34269e+13 -2.73278e+08 1963.94 -4.69634e+13 7.70914e+07 -1387.42 3.72944e+13 3.94997e+07 14150.7 ENERGY: 118050 7185.3184 13015.6479 5854.6632 84.8472 -31413.7799 99999999.9999 0.0000 0.0000 8547.0056 99999999.9999 305.1688 99999999.9999 99999999.9999 302.8100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118100 3.34269e+13 -2.73278e+08 1935.15 -4.69634e+13 7.70915e+07 -917.951 3.72944e+13 3.94991e+07 14396.2 GPRESSURE: 118100 3.34269e+13 -2.73278e+08 1907.75 -4.69634e+13 7.70916e+07 -1003.53 3.72944e+13 3.94991e+07 14368.7 PRESSAVG: 118100 3.34269e+13 -2.73279e+08 2001.45 -4.69634e+13 7.70914e+07 -1095.4 3.72944e+13 3.94991e+07 14306.7 GPRESSAVG: 118100 3.34269e+13 -2.73279e+08 1999.25 -4.69634e+13 7.70914e+07 -1098.5 3.72944e+13 3.94991e+07 14300.9 ENERGY: 118100 7221.0671 13140.0561 5838.7956 90.8570 -31436.5811 99999999.9999 0.0000 0.0000 8392.4584 99999999.9999 299.6507 99999999.9999 99999999.9999 302.7862 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118150 3.34269e+13 -2.73279e+08 851.523 -4.69634e+13 7.70919e+07 -1170.18 3.72944e+13 3.95006e+07 13991.5 GPRESSURE: 118150 3.34269e+13 -2.73279e+08 812.468 -4.69634e+13 7.70919e+07 -1184.08 3.72944e+13 3.95007e+07 14009.4 PRESSAVG: 118150 3.34269e+13 -2.73278e+08 1695.15 -4.69634e+13 7.70914e+07 -1368.4 3.72944e+13 3.94993e+07 14473.4 GPRESSAVG: 118150 3.34269e+13 -2.73278e+08 1698.37 -4.69634e+13 7.70914e+07 -1367.71 3.72944e+13 3.94993e+07 14469.2 ENERGY: 118150 7271.6209 13020.0340 5881.7358 92.5749 -31447.6141 99999999.9999 0.0000 0.0000 8551.5291 99999999.9999 305.3303 99999999.9999 99999999.9999 302.2764 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118200 3.34269e+13 -2.73278e+08 1908.33 -4.69634e+13 7.70917e+07 -1219.98 3.72944e+13 3.94999e+07 14669.1 GPRESSURE: 118200 3.34269e+13 -2.73278e+08 1820.47 -4.69634e+13 7.70917e+07 -1220.01 3.72944e+13 3.94999e+07 14620.6 PRESSAVG: 118200 3.34269e+13 -2.73279e+08 1803.33 -4.69634e+13 7.70918e+07 -1468.32 3.72944e+13 3.94992e+07 14171.2 GPRESSAVG: 118200 3.34269e+13 -2.73279e+08 1799.01 -4.69634e+13 7.70918e+07 -1470.66 3.72944e+13 3.94992e+07 14170.3 ENERGY: 118200 7170.2658 13041.0459 5829.8418 103.6360 -31461.5054 99999999.9999 0.0000 0.0000 8582.1817 99999999.9999 306.4247 99999999.9999 99999999.9999 303.3017 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118250 3.34269e+13 -2.73278e+08 1617.88 -4.69634e+13 7.70914e+07 -1323.09 3.72944e+13 3.95e+07 12925.3 GPRESSURE: 118250 3.34269e+13 -2.73278e+08 1605.73 -4.69634e+13 7.70914e+07 -1354.34 3.72944e+13 3.95e+07 12880.3 PRESSAVG: 118250 3.34269e+13 -2.73279e+08 2108.02 -4.69634e+13 7.70914e+07 -1058.66 3.72944e+13 3.94996e+07 13918.2 GPRESSAVG: 118250 3.34269e+13 -2.73279e+08 2110.23 -4.69634e+13 7.70914e+07 -1057.33 3.72944e+13 3.94996e+07 13907.7 ENERGY: 118250 7260.5555 13039.9584 5880.2406 102.4847 -31472.7819 99999999.9999 0.0000 0.0000 8469.2758 99999999.9999 302.3935 99999999.9999 99999999.9999 302.5109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118300 3.34269e+13 -2.73278e+08 1635.52 -4.69634e+13 7.70913e+07 -899.873 3.72944e+13 3.95005e+07 14097.2 GPRESSURE: 118300 3.34269e+13 -2.73278e+08 1548.13 -4.69634e+13 7.70913e+07 -850.361 3.72944e+13 3.95004e+07 14110 PRESSAVG: 118300 3.34269e+13 -2.73278e+08 2005.13 -4.69634e+13 7.70915e+07 -796.596 3.72944e+13 3.94987e+07 14372.9 GPRESSAVG: 118300 3.34269e+13 -2.73278e+08 2004.47 -4.69634e+13 7.70915e+07 -796.778 3.72944e+13 3.94987e+07 14375.5 ENERGY: 118300 7246.5182 13031.3163 5875.8491 95.0018 -31462.7568 99999999.9999 0.0000 0.0000 8467.2108 99999999.9999 302.3197 99999999.9999 99999999.9999 302.3049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118350 3.34269e+13 -2.73278e+08 1857.63 -4.69634e+13 7.70914e+07 -1714.87 3.72944e+13 3.94989e+07 13916.7 GPRESSURE: 118350 3.34269e+13 -2.73278e+08 1903.33 -4.69634e+13 7.70915e+07 -1810.2 3.72944e+13 3.9499e+07 13842.3 PRESSAVG: 118350 3.34269e+13 -2.73278e+08 1980.03 -4.69634e+13 7.70915e+07 -1440.17 3.72944e+13 3.94996e+07 14245.5 GPRESSAVG: 118350 3.34269e+13 -2.73278e+08 1976.93 -4.69634e+13 7.70915e+07 -1439.93 3.72944e+13 3.94996e+07 14236.4 ENERGY: 118350 7148.7363 13002.1444 5931.1244 86.6746 -31454.4260 99999999.9999 0.0000 0.0000 8514.7569 99999999.9999 304.0174 99999999.9999 99999999.9999 302.6968 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118400 3.34269e+13 -2.73279e+08 1993.7 -4.69634e+13 7.70911e+07 -647.773 3.72944e+13 3.94991e+07 14137.5 GPRESSURE: 118400 3.34269e+13 -2.73279e+08 2026.53 -4.69634e+13 7.70911e+07 -590.659 3.72944e+13 3.9499e+07 14242.3 PRESSAVG: 118400 3.34269e+13 -2.73279e+08 1809.24 -4.69634e+13 7.70913e+07 -1101.43 3.72944e+13 3.94994e+07 14422.1 GPRESSAVG: 118400 3.34269e+13 -2.73279e+08 1811.34 -4.69634e+13 7.70913e+07 -1100.8 3.72944e+13 3.94994e+07 14422.4 ENERGY: 118400 7191.2852 13032.4403 5886.1714 84.4492 -31423.1473 99999999.9999 0.0000 0.0000 8450.4361 99999999.9999 301.7208 99999999.9999 99999999.9999 301.0716 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118450 3.34269e+13 -2.73278e+08 1941.54 -4.69634e+13 7.70911e+07 -577.678 3.72944e+13 3.94978e+07 14508 GPRESSURE: 118450 3.34269e+13 -2.73278e+08 1882.06 -4.69634e+13 7.70912e+07 -601.883 3.72944e+13 3.94978e+07 14432.9 PRESSAVG: 118450 3.34269e+13 -2.73278e+08 1881.9 -4.69634e+13 7.70915e+07 -1186.33 3.72944e+13 3.94993e+07 14295.5 GPRESSAVG: 118450 3.34269e+13 -2.73278e+08 1885.09 -4.69634e+13 7.70915e+07 -1181.82 3.72944e+13 3.94993e+07 14290.3 ENERGY: 118450 7192.7702 13106.4953 5804.3533 80.2790 -31431.3626 99999999.9999 0.0000 0.0000 8450.8787 99999999.9999 301.7366 99999999.9999 99999999.9999 301.5858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118500 3.34269e+13 -2.73278e+08 1632.43 -4.69634e+13 7.70914e+07 -746.814 3.72944e+13 3.94986e+07 13815.7 GPRESSURE: 118500 3.34269e+13 -2.73278e+08 1534.36 -4.69634e+13 7.70914e+07 -848.613 3.72944e+13 3.94985e+07 13874.2 PRESSAVG: 118500 3.34269e+13 -2.73279e+08 1862.06 -4.69634e+13 7.70914e+07 -1450.05 3.72944e+13 3.94992e+07 14279.9 GPRESSAVG: 118500 3.34269e+13 -2.73279e+08 1856.86 -4.69634e+13 7.70914e+07 -1454.14 3.72944e+13 3.94992e+07 14278 TIMING: 118500 CPU: 3986.39, 0.0332864/step Wall: 3986.39, 0.0332864/step, 1.22512 hours remaining, 71358 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118500 7204.6718 13179.6967 5877.5248 77.8523 -31434.9429 99999999.9999 0.0000 0.0000 8379.4725 99999999.9999 299.1871 99999999.9999 99999999.9999 301.9464 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118550 3.34269e+13 -2.73279e+08 1871.49 -4.69634e+13 7.70918e+07 -1723.28 3.72944e+13 3.94988e+07 13803.1 GPRESSURE: 118550 3.34269e+13 -2.73279e+08 1827.55 -4.69634e+13 7.70919e+07 -1711.34 3.72944e+13 3.94987e+07 13833.2 PRESSAVG: 118550 3.34269e+13 -2.73279e+08 1822.62 -4.69634e+13 7.70913e+07 -1382.75 3.72944e+13 3.9499e+07 13886.8 GPRESSAVG: 118550 3.34269e+13 -2.73279e+08 1823.9 -4.69634e+13 7.70913e+07 -1383.9 3.72944e+13 3.9499e+07 13885.7 ENERGY: 118550 7170.0338 13054.8079 5895.3018 92.2260 -31419.9615 99999999.9999 0.0000 0.0000 8453.3512 99999999.9999 301.8249 99999999.9999 99999999.9999 302.3623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118600 3.34269e+13 -2.73278e+08 2691.69 -4.69634e+13 7.70924e+07 -1733.9 3.72944e+13 3.94997e+07 15222 GPRESSURE: 118600 3.34269e+13 -2.73278e+08 2600.78 -4.69634e+13 7.70924e+07 -1776.37 3.72944e+13 3.94997e+07 15207.1 PRESSAVG: 118600 3.34269e+13 -2.73279e+08 1986.45 -4.69634e+13 7.70915e+07 -1288.43 3.72944e+13 3.94993e+07 14522.5 GPRESSAVG: 118600 3.34269e+13 -2.73279e+08 1988.4 -4.69634e+13 7.70915e+07 -1284.67 3.72944e+13 3.94993e+07 14514.6 ENERGY: 118600 7211.5945 13038.4949 5851.2548 93.4673 -31445.8575 99999999.9999 0.0000 0.0000 8468.3101 99999999.9999 302.3590 99999999.9999 99999999.9999 301.5175 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118650 3.34269e+13 -2.73279e+08 1808.15 -4.69634e+13 7.70926e+07 -1484.35 3.72944e+13 3.95e+07 13778.1 GPRESSURE: 118650 3.34269e+13 -2.73279e+08 1817.88 -4.69634e+13 7.70926e+07 -1540.47 3.72944e+13 3.95e+07 13875.8 PRESSAVG: 118650 3.34269e+13 -2.73278e+08 2041.82 -4.69634e+13 7.70916e+07 -1409.81 3.72944e+13 3.94993e+07 14215.8 GPRESSAVG: 118650 3.34269e+13 -2.73278e+08 2042.73 -4.69634e+13 7.70915e+07 -1408.54 3.72944e+13 3.94993e+07 14213.4 ENERGY: 118650 7213.1635 13040.1538 5904.2848 91.5150 -31444.4406 99999999.9999 0.0000 0.0000 8377.4459 99999999.9999 299.1147 99999999.9999 99999999.9999 300.4220 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118700 3.34269e+13 -2.73279e+08 1413.28 -4.69634e+13 7.70893e+07 -821.117 3.72944e+13 3.94986e+07 13243.4 GPRESSURE: 118700 3.34269e+13 -2.73279e+08 1407.84 -4.69634e+13 7.70893e+07 -856.667 3.72944e+13 3.94986e+07 13211.2 PRESSAVG: 118700 3.34269e+13 -2.73279e+08 1729.81 -4.69634e+13 7.70914e+07 -1118.46 3.72944e+13 3.94993e+07 14428.7 GPRESSAVG: 118700 3.34269e+13 -2.73279e+08 1729.71 -4.69634e+13 7.70914e+07 -1116.01 3.72944e+13 3.94993e+07 14426.8 ENERGY: 118700 7236.4280 13091.0916 5890.7133 100.5235 -31429.1353 99999999.9999 0.0000 0.0000 8356.1832 99999999.9999 298.3555 99999999.9999 99999999.9999 300.6452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118750 3.34269e+13 -2.73279e+08 1847.88 -4.69634e+13 7.70916e+07 -421.379 3.72944e+13 3.94995e+07 15227.9 GPRESSURE: 118750 3.34269e+13 -2.73279e+08 1892.54 -4.69634e+13 7.70917e+07 -402.433 3.72944e+13 3.94995e+07 15195.2 PRESSAVG: 118750 3.34269e+13 -2.73279e+08 2084.06 -4.69634e+13 7.70913e+07 -1472.73 3.72944e+13 3.94989e+07 14222.7 GPRESSAVG: 118750 3.34269e+13 -2.73279e+08 2081.11 -4.69634e+13 7.70913e+07 -1477.77 3.72944e+13 3.94989e+07 14213.6 ENERGY: 118750 7176.5736 13098.2737 5880.2788 94.4939 -31442.4322 99999999.9999 0.0000 0.0000 8449.6434 99999999.9999 301.6925 99999999.9999 99999999.9999 300.4381 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118800 3.34269e+13 -2.73278e+08 1553.4 -4.69634e+13 7.70911e+07 -560.704 3.72944e+13 3.95003e+07 13654.6 GPRESSURE: 118800 3.34269e+13 -2.73278e+08 1594.8 -4.69634e+13 7.70911e+07 -499.5 3.72944e+13 3.95004e+07 13696.6 PRESSAVG: 118800 3.34269e+13 -2.73279e+08 1527.72 -4.69634e+13 7.70916e+07 -899.204 3.72944e+13 3.94993e+07 14346.1 GPRESSAVG: 118800 3.34269e+13 -2.73279e+08 1535.21 -4.69634e+13 7.70916e+07 -896.192 3.72944e+13 3.94993e+07 14345.4 ENERGY: 118800 7175.0740 13049.9547 5886.4508 97.4976 -31478.3617 99999999.9999 0.0000 0.0000 8413.0701 99999999.9999 300.3867 99999999.9999 99999999.9999 300.2961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118850 3.34269e+13 -2.73279e+08 1569.07 -4.69634e+13 7.70921e+07 -1444.2 3.72944e+13 3.9499e+07 14131.6 GPRESSURE: 118850 3.34269e+13 -2.73279e+08 1548.25 -4.69634e+13 7.70922e+07 -1449.96 3.72944e+13 3.9499e+07 14129 PRESSAVG: 118850 3.34269e+13 -2.73279e+08 1970.35 -4.69634e+13 7.70913e+07 -1329.1 3.72944e+13 3.94996e+07 14152.5 GPRESSAVG: 118850 3.34269e+13 -2.73279e+08 1963.89 -4.69634e+13 7.70913e+07 -1327.69 3.72944e+13 3.94996e+07 14149.7 ENERGY: 118850 7259.5741 13058.8669 5871.5665 92.4354 -31424.1549 99999999.9999 0.0000 0.0000 8372.6357 99999999.9999 298.9429 99999999.9999 99999999.9999 301.7237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118900 3.34269e+13 -2.73278e+08 2387.17 -4.69634e+13 7.70913e+07 -1446.84 3.72944e+13 3.94993e+07 15424.2 GPRESSURE: 118900 3.34269e+13 -2.73279e+08 2413.05 -4.69634e+13 7.70913e+07 -1443.95 3.72944e+13 3.94993e+07 15381 PRESSAVG: 118900 3.34269e+13 -2.73279e+08 1822.15 -4.69634e+13 7.70917e+07 -1355.81 3.72944e+13 3.94991e+07 14152.9 GPRESSAVG: 118900 3.34269e+13 -2.73279e+08 1824.68 -4.69634e+13 7.70917e+07 -1350.08 3.72944e+13 3.94991e+07 14150.2 ENERGY: 118900 7265.3495 13002.5398 5873.0127 107.1748 -31469.7995 99999999.9999 0.0000 0.0000 8482.5806 99999999.9999 302.8685 99999999.9999 99999999.9999 300.6263 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 118950 3.34269e+13 -2.73278e+08 2537.25 -4.69634e+13 7.70918e+07 -1883.33 3.72944e+13 3.9499e+07 13902.9 GPRESSURE: 118950 3.34269e+13 -2.73278e+08 2525.01 -4.69634e+13 7.70917e+07 -1775.38 3.72944e+13 3.94991e+07 13910.2 PRESSAVG: 118950 3.34269e+13 -2.73279e+08 2198.83 -4.69634e+13 7.70913e+07 -1261.78 3.72944e+13 3.94989e+07 14378.5 GPRESSAVG: 118950 3.34269e+13 -2.73279e+08 2202.56 -4.69634e+13 7.70913e+07 -1265.96 3.72944e+13 3.94989e+07 14373.9 ENERGY: 118950 7180.7402 13114.0940 5862.8939 94.3519 -31429.6377 99999999.9999 0.0000 0.0000 8395.1331 99999999.9999 299.7462 99999999.9999 99999999.9999 300.7635 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119000 3.34269e+13 -2.73279e+08 2242.71 -4.69634e+13 7.70915e+07 -1051.17 3.72944e+13 3.95001e+07 15774.5 GPRESSURE: 119000 3.34269e+13 -2.73279e+08 2202.36 -4.69634e+13 7.70915e+07 -1034.67 3.72944e+13 3.95001e+07 15778.2 PRESSAVG: 119000 3.34269e+13 -2.73279e+08 2036.2 -4.69634e+13 7.70918e+07 -1078.44 3.72944e+13 3.94996e+07 14470.5 GPRESSAVG: 119000 3.34269e+13 -2.73279e+08 2033.31 -4.69634e+13 7.70918e+07 -1076.16 3.72944e+13 3.94996e+07 14466.3 TIMING: 119000 CPU: 4003.07, 0.0333714/step Wall: 4003.07, 0.0333714/step, 1.22362 hours remaining, 71610 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119000 7211.0204 12977.9033 5840.0940 80.0014 -31414.4329 99999999.9999 0.0000 0.0000 8533.1439 99999999.9999 304.6739 99999999.9999 99999999.9999 301.5433 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119050 3.34269e+13 -2.73278e+08 1665.26 -4.69634e+13 7.7091e+07 -641.489 3.72944e+13 3.94997e+07 13583.7 GPRESSURE: 119050 3.34269e+13 -2.73278e+08 1614.17 -4.69634e+13 7.7091e+07 -697.962 3.72944e+13 3.94997e+07 13557 PRESSAVG: 119050 3.34269e+13 -2.73279e+08 1893.91 -4.69634e+13 7.70914e+07 -1114.93 3.72944e+13 3.94996e+07 14197.5 GPRESSAVG: 119050 3.34269e+13 -2.73279e+08 1890.64 -4.69634e+13 7.70914e+07 -1114.65 3.72944e+13 3.94996e+07 14195.9 ENERGY: 119050 7206.1558 13003.8945 5851.1255 93.1500 -31470.8826 99999999.9999 0.0000 0.0000 8520.1282 99999999.9999 304.2091 99999999.9999 99999999.9999 302.0983 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119100 3.34269e+13 -2.73279e+08 1131.12 -4.69634e+13 7.70915e+07 -1461.87 3.72944e+13 3.94994e+07 13953.6 GPRESSURE: 119100 3.34269e+13 -2.73279e+08 1114.18 -4.69634e+13 7.70914e+07 -1412.59 3.72944e+13 3.94995e+07 13977.6 PRESSAVG: 119100 3.34269e+13 -2.73278e+08 1708.99 -4.69634e+13 7.70916e+07 -1346.96 3.72944e+13 3.94996e+07 14241.6 GPRESSAVG: 119100 3.34269e+13 -2.73278e+08 1712.69 -4.69634e+13 7.70916e+07 -1343.48 3.72944e+13 3.94996e+07 14236.7 ENERGY: 119100 7216.9320 13189.9540 5848.6915 92.6073 -31430.9587 99999999.9999 0.0000 0.0000 8355.5389 99999999.9999 298.3325 99999999.9999 99999999.9999 301.3079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119150 3.34269e+13 -2.73279e+08 1797.63 -4.69634e+13 7.70915e+07 -1447.73 3.72944e+13 3.94986e+07 15798.7 GPRESSURE: 119150 3.34269e+13 -2.73279e+08 1757.76 -4.69634e+13 7.70915e+07 -1538.71 3.72944e+13 3.94985e+07 15798.8 PRESSAVG: 119150 3.34269e+13 -2.73279e+08 1947.63 -4.69634e+13 7.70915e+07 -1258.66 3.72944e+13 3.94992e+07 13933.1 GPRESSAVG: 119150 3.34269e+13 -2.73279e+08 1944.9 -4.69634e+13 7.70915e+07 -1261.69 3.72944e+13 3.94992e+07 13932.7 ENERGY: 119150 7147.4092 13044.9741 5870.6888 95.7239 -31440.7102 99999999.9999 0.0000 0.0000 8491.7857 99999999.9999 303.1972 99999999.9999 99999999.9999 300.1254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119200 3.34269e+13 -2.73279e+08 2814.88 -4.69634e+13 7.70911e+07 -1413.8 3.72944e+13 3.94986e+07 14044.7 GPRESSURE: 119200 3.34269e+13 -2.73279e+08 2707.12 -4.69634e+13 7.70912e+07 -1437.75 3.72944e+13 3.94986e+07 14018 PRESSAVG: 119200 3.34269e+13 -2.73279e+08 2006.91 -4.69634e+13 7.70913e+07 -1373.83 3.72944e+13 3.94993e+07 14433.6 GPRESSAVG: 119200 3.34269e+13 -2.73279e+08 2003.81 -4.69634e+13 7.70913e+07 -1375.52 3.72944e+13 3.94993e+07 14425.4 ENERGY: 119200 7206.8107 13093.2254 5820.6739 92.3162 -31447.1005 99999999.9999 0.0000 0.0000 8459.0296 99999999.9999 302.0276 99999999.9999 99999999.9999 301.2508 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119250 3.34269e+13 -2.73279e+08 2036.42 -4.69634e+13 7.70927e+07 -1264.5 3.72944e+13 3.94994e+07 14184.1 GPRESSURE: 119250 3.34269e+13 -2.73279e+08 2045.33 -4.69634e+13 7.70926e+07 -1181.5 3.72944e+13 3.94995e+07 14192.9 PRESSAVG: 119250 3.34269e+13 -2.73279e+08 1918.04 -4.69634e+13 7.70915e+07 -1222.57 3.72944e+13 3.9499e+07 14394.3 GPRESSAVG: 119250 3.34269e+13 -2.73279e+08 1918.09 -4.69634e+13 7.70915e+07 -1218.38 3.72944e+13 3.9499e+07 14390.3 ENERGY: 119250 7170.5233 13130.3289 5842.2593 94.4148 -31445.6496 99999999.9999 0.0000 0.0000 8371.9942 99999999.9999 298.9200 99999999.9999 99999999.9999 300.8673 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119300 3.34269e+13 -2.73279e+08 2010.33 -4.69634e+13 7.70912e+07 -1527.22 3.72944e+13 3.94994e+07 13936 GPRESSURE: 119300 3.34269e+13 -2.73279e+08 2029.92 -4.69634e+13 7.70912e+07 -1513.58 3.72944e+13 3.94995e+07 13862.1 PRESSAVG: 119300 3.34269e+13 -2.73279e+08 1649.92 -4.69634e+13 7.70914e+07 -1124.38 3.72944e+13 3.94993e+07 14259.5 GPRESSAVG: 119300 3.34269e+13 -2.73279e+08 1649.1 -4.69634e+13 7.70914e+07 -1124.76 3.72944e+13 3.94993e+07 14254.9 ENERGY: 119300 7244.1020 13008.7082 5818.1229 83.5372 -31383.0317 99999999.9999 0.0000 0.0000 8467.8085 99999999.9999 302.3411 99999999.9999 99999999.9999 300.5783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119350 3.34269e+13 -2.73278e+08 1773.23 -4.69634e+13 7.70909e+07 -566.359 3.72944e+13 3.94993e+07 13839.7 GPRESSURE: 119350 3.34269e+13 -2.73278e+08 1804.57 -4.69634e+13 7.70909e+07 -578.977 3.72944e+13 3.94994e+07 13771.3 PRESSAVG: 119350 3.34269e+13 -2.73278e+08 2036.08 -4.69634e+13 7.70917e+07 -1381.13 3.72944e+13 3.94992e+07 14162.7 GPRESSAVG: 119350 3.34269e+13 -2.73278e+08 2034.45 -4.69634e+13 7.70917e+07 -1383.53 3.72944e+13 3.94992e+07 14155.5 ENERGY: 119350 7271.0487 13056.9067 5877.1348 105.7929 -31430.2450 99999999.9999 0.0000 0.0000 8388.6654 99999999.9999 299.5153 99999999.9999 99999999.9999 302.0039 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119400 3.34269e+13 -2.73278e+08 1706.43 -4.69634e+13 7.70915e+07 -1980.53 3.72944e+13 3.94987e+07 13694 GPRESSURE: 119400 3.34269e+13 -2.73278e+08 1788.11 -4.69634e+13 7.70914e+07 -2051.49 3.72944e+13 3.94986e+07 13750.1 PRESSAVG: 119400 3.34269e+13 -2.73279e+08 1992.8 -4.69634e+13 7.70914e+07 -1201.71 3.72944e+13 3.94998e+07 14447.4 GPRESSAVG: 119400 3.34269e+13 -2.73279e+08 1993.29 -4.69634e+13 7.70914e+07 -1198.39 3.72944e+13 3.94998e+07 14447.9 ENERGY: 119400 7230.1521 13049.5837 5802.9151 92.2041 -31424.2630 99999999.9999 0.0000 0.0000 8408.8076 99999999.9999 300.2345 99999999.9999 99999999.9999 302.4044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119450 3.34269e+13 -2.73278e+08 1692.35 -4.69634e+13 7.70907e+07 -846.328 3.72944e+13 3.9499e+07 13816.5 GPRESSURE: 119450 3.34269e+13 -2.73278e+08 1713.71 -4.69634e+13 7.70907e+07 -832.179 3.72944e+13 3.9499e+07 13792.7 PRESSAVG: 119450 3.34269e+13 -2.73279e+08 1894.79 -4.69634e+13 7.70912e+07 -1521.07 3.72944e+13 3.94992e+07 14139.8 GPRESSAVG: 119450 3.34269e+13 -2.73279e+08 1898.36 -4.69634e+13 7.70912e+07 -1523.95 3.72944e+13 3.94992e+07 14136.7 ENERGY: 119450 7226.1641 12972.2359 5838.8447 88.4915 -31424.3486 99999999.9999 0.0000 0.0000 8408.0580 99999999.9999 300.2077 99999999.9999 99999999.9999 299.8311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119500 3.34269e+13 -2.73278e+08 1287.74 -4.69634e+13 7.70914e+07 -1389.13 3.72944e+13 3.95012e+07 14443.7 GPRESSURE: 119500 3.34269e+13 -2.73278e+08 1279.89 -4.69634e+13 7.70914e+07 -1433.28 3.72944e+13 3.95011e+07 14427 PRESSAVG: 119500 3.34269e+13 -2.73279e+08 1925.86 -4.69634e+13 7.7091e+07 -1250.96 3.72944e+13 3.94989e+07 14229.7 GPRESSAVG: 119500 3.34269e+13 -2.73279e+08 1924.92 -4.69634e+13 7.7091e+07 -1246.69 3.72944e+13 3.94989e+07 14223.7 TIMING: 119500 CPU: 4019.72, 0.0332893/step Wall: 4019.72, 0.0332893/step, 1.21598 hours remaining, 71408 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119500 7150.3583 12968.7403 5818.9213 92.7459 -31430.5237 99999999.9999 0.0000 0.0000 8391.6179 99999999.9999 299.6207 99999999.9999 99999999.9999 299.0002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119550 3.34269e+13 -2.73278e+08 2271.46 -4.69634e+13 7.70919e+07 -1023.26 3.72944e+13 3.94983e+07 14824.5 GPRESSURE: 119550 3.34269e+13 -2.73278e+08 2250.29 -4.69634e+13 7.70919e+07 -1101.06 3.72944e+13 3.94983e+07 14932 PRESSAVG: 119550 3.34269e+13 -2.73278e+08 1988.4 -4.69634e+13 7.70915e+07 -981.14 3.72944e+13 3.94995e+07 14398.4 GPRESSAVG: 119550 3.34269e+13 -2.73278e+08 1990.18 -4.69634e+13 7.70915e+07 -987.997 3.72944e+13 3.94995e+07 14398.9 ENERGY: 119550 7177.5935 12945.3894 5855.2272 95.0461 -31421.7571 99999999.9999 0.0000 0.0000 8397.0511 99999999.9999 299.8147 99999999.9999 99999999.9999 298.1266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119600 3.34269e+13 -2.73278e+08 2064.38 -4.69634e+13 7.70918e+07 -1491.33 3.72944e+13 3.95005e+07 14045.3 GPRESSURE: 119600 3.34269e+13 -2.73278e+08 2029.04 -4.69634e+13 7.70917e+07 -1496.58 3.72944e+13 3.95006e+07 14044.6 PRESSAVG: 119600 3.34269e+13 -2.73279e+08 1571.87 -4.69634e+13 7.70918e+07 -1260.61 3.72944e+13 3.94994e+07 13831.8 GPRESSAVG: 119600 3.34269e+13 -2.73279e+08 1565.82 -4.69634e+13 7.70918e+07 -1255.67 3.72944e+13 3.94994e+07 13824.7 ENERGY: 119600 7158.1813 13070.7911 5832.0503 90.3632 -31418.5865 99999999.9999 0.0000 0.0000 8391.8055 99999999.9999 299.6274 99999999.9999 99999999.9999 299.2616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119650 3.34269e+13 -2.73278e+08 1983.26 -4.69634e+13 7.70919e+07 -811.9 3.72944e+13 3.94992e+07 14501.5 GPRESSURE: 119650 3.34269e+13 -2.73278e+08 1905.39 -4.69634e+13 7.70919e+07 -850.826 3.72944e+13 3.94992e+07 14648.1 PRESSAVG: 119650 3.34269e+13 -2.73278e+08 2096.67 -4.69634e+13 7.70913e+07 -1104.31 3.72944e+13 3.94991e+07 14449.1 GPRESSAVG: 119650 3.34269e+13 -2.73278e+08 2100.52 -4.69634e+13 7.70913e+07 -1102.95 3.72944e+13 3.94991e+07 14450.9 ENERGY: 119650 7230.7544 12976.7800 5845.4380 91.7093 -31399.4896 99999999.9999 0.0000 0.0000 8437.4921 99999999.9999 301.2586 99999999.9999 99999999.9999 300.2999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119700 3.34269e+13 -2.73279e+08 2087.62 -4.69634e+13 7.70919e+07 -1570.75 3.72944e+13 3.94992e+07 14627 GPRESSURE: 119700 3.34269e+13 -2.73279e+08 2069.16 -4.69634e+13 7.70919e+07 -1554.6 3.72944e+13 3.94993e+07 14641.3 PRESSAVG: 119700 3.34269e+13 -2.73279e+08 1965.61 -4.69634e+13 7.70917e+07 -1202.46 3.72944e+13 3.94995e+07 14586.4 GPRESSAVG: 119700 3.34269e+13 -2.73279e+08 1962.37 -4.69634e+13 7.70917e+07 -1204.12 3.72944e+13 3.94995e+07 14582.6 ENERGY: 119700 7200.8408 13034.1428 5816.0891 88.6694 -31413.2998 99999999.9999 0.0000 0.0000 8457.2564 99999999.9999 301.9643 99999999.9999 99999999.9999 300.5823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119750 3.34269e+13 -2.7328e+08 1534.58 -4.69634e+13 7.70915e+07 -1486.71 3.72944e+13 3.94991e+07 13064.4 GPRESSURE: 119750 3.34269e+13 -2.7328e+08 1485.8 -4.69634e+13 7.70915e+07 -1471 3.72944e+13 3.94991e+07 13055.5 PRESSAVG: 119750 3.34269e+13 -2.73279e+08 1813.22 -4.69634e+13 7.70915e+07 -1563.11 3.72944e+13 3.94991e+07 14219.6 GPRESSAVG: 119750 3.34269e+13 -2.73279e+08 1812.21 -4.69634e+13 7.70915e+07 -1560.5 3.72944e+13 3.94991e+07 14216.2 ENERGY: 119750 7204.9786 13082.6663 5846.9284 87.3082 -31402.1349 99999999.9999 0.0000 0.0000 8405.3918 99999999.9999 300.1125 99999999.9999 99999999.9999 300.5053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119800 3.34269e+13 -2.73279e+08 1786.56 -4.69634e+13 7.70909e+07 -1276.41 3.72944e+13 3.9499e+07 14339.7 GPRESSURE: 119800 3.34269e+13 -2.73279e+08 1835.07 -4.69634e+13 7.70909e+07 -1333.29 3.72944e+13 3.9499e+07 14368.1 PRESSAVG: 119800 3.34269e+13 -2.73279e+08 2180.93 -4.69634e+13 7.70913e+07 -1417.26 3.72944e+13 3.94996e+07 14301.9 GPRESSAVG: 119800 3.34269e+13 -2.73279e+08 2182.67 -4.69634e+13 7.70913e+07 -1422.06 3.72944e+13 3.94996e+07 14297.2 ENERGY: 119800 7182.6489 12960.5465 5842.2158 90.4535 -31436.5114 99999999.9999 0.0000 0.0000 8534.6942 99999999.9999 304.7292 99999999.9999 99999999.9999 300.1181 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119850 3.34269e+13 -2.73279e+08 1736.73 -4.69634e+13 7.70916e+07 -971.866 3.72944e+13 3.94997e+07 13541.5 GPRESSURE: 119850 3.34269e+13 -2.73279e+08 1816.88 -4.69634e+13 7.70916e+07 -898.041 3.72944e+13 3.94996e+07 13513.7 PRESSAVG: 119850 3.34269e+13 -2.73279e+08 1882.45 -4.69634e+13 7.70916e+07 -1104.78 3.72944e+13 3.9499e+07 14247.6 GPRESSAVG: 119850 3.34269e+13 -2.73279e+08 1884.28 -4.69634e+13 7.70915e+07 -1097.5 3.72944e+13 3.9499e+07 14245.4 ENERGY: 119850 7186.6494 13089.5585 5783.5204 86.1250 -31414.8593 99999999.9999 0.0000 0.0000 8402.1534 99999999.9999 299.9969 99999999.9999 99999999.9999 300.8303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119900 3.34269e+13 -2.73278e+08 1842.6 -4.69634e+13 7.70915e+07 -1881.51 3.72944e+13 3.94983e+07 13260.3 GPRESSURE: 119900 3.34269e+13 -2.73278e+08 1802.84 -4.69634e+13 7.70914e+07 -1840.89 3.72944e+13 3.94983e+07 13302.5 PRESSAVG: 119900 3.34269e+13 -2.73279e+08 1732.6 -4.69634e+13 7.70914e+07 -1154.4 3.72944e+13 3.94992e+07 14068.5 GPRESSAVG: 119900 3.34269e+13 -2.73279e+08 1731.06 -4.69634e+13 7.70914e+07 -1154.48 3.72944e+13 3.94992e+07 14061.6 ENERGY: 119900 7227.4566 13108.7188 5844.9642 92.4484 -31417.6407 99999999.9999 0.0000 0.0000 8354.8206 99999999.9999 298.3069 99999999.9999 99999999.9999 300.2185 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 119950 3.34269e+13 -2.73278e+08 1318.41 -4.69634e+13 7.70909e+07 -1797.98 3.72944e+13 3.94987e+07 14586.3 GPRESSURE: 119950 3.34269e+13 -2.73278e+08 1321.52 -4.69634e+13 7.70909e+07 -1871.57 3.72944e+13 3.94987e+07 14615.8 PRESSAVG: 119950 3.34269e+13 -2.73279e+08 1863.78 -4.69634e+13 7.70915e+07 -1279.18 3.72944e+13 3.95001e+07 14231 GPRESSAVG: 119950 3.34269e+13 -2.73278e+08 1861.33 -4.69634e+13 7.70915e+07 -1283.52 3.72944e+13 3.95001e+07 14228.6 ENERGY: 119950 7175.6845 12954.1188 5842.3735 98.1459 -31444.2100 99999999.9999 0.0000 0.0000 8469.3593 99999999.9999 302.3964 99999999.9999 99999999.9999 299.1148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120000 3.34269e+13 -2.73279e+08 2250.2 -4.69634e+13 7.7092e+07 -1880.89 3.72944e+13 3.94998e+07 13756.8 GPRESSURE: 120000 3.34269e+13 -2.73279e+08 2326.43 -4.69634e+13 7.70919e+07 -1844.88 3.72944e+13 3.94997e+07 13833.9 PRESSAVG: 120000 3.34269e+13 -2.73279e+08 2039.35 -4.69634e+13 7.70914e+07 -1204.81 3.72944e+13 3.94988e+07 14112.1 GPRESSAVG: 120000 3.34269e+13 -2.73279e+08 2042.05 -4.69634e+13 7.70914e+07 -1203.48 3.72944e+13 3.94988e+07 14107.7 TIMING: 120000 CPU: 4036.43, 0.0334143/step Wall: 4036.42, 0.0334143/step, 1.21591 hours remaining, 71543 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 7210.0142 13050.8242 5824.8270 99.5196 -31422.3283 99999999.9999 0.0000 0.0000 8326.6435 99999999.9999 297.3008 99999999.9999 99999999.9999 298.9532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 PRESSURE: 120050 3.34269e+13 -2.73278e+08 2334.79 -4.69634e+13 7.70914e+07 -1347.12 3.72944e+13 3.94997e+07 14357.3 GPRESSURE: 120050 3.34269e+13 -2.73278e+08 2321.13 -4.69634e+13 7.70914e+07 -1409.98 3.72944e+13 3.94997e+07 14376.3 PRESSAVG: 120050 3.34269e+13 -2.73279e+08 1936.57 -4.69634e+13 7.70916e+07 -1167.23 3.72944e+13 3.94997e+07 14581.3 GPRESSAVG: 120050 3.34269e+13 -2.73279e+08 1932.44 -4.69634e+13 7.70916e+07 -1170.44 3.72944e+13 3.94997e+07 14577.7 ENERGY: 120050 7212.6908 13049.7457 5802.9960 91.0237 -31426.4487 99999999.9999 0.0000 0.0000 8312.0246 99999999.9999 296.7788 99999999.9999 99999999.9999 297.8424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120100 3.34269e+13 -2.73279e+08 2175.76 -4.69634e+13 7.709e+07 -1642.85 3.72944e+13 3.94991e+07 14407.9 GPRESSURE: 120100 3.34269e+13 -2.73279e+08 2206.65 -4.69634e+13 7.709e+07 -1621.22 3.72944e+13 3.94993e+07 14402.3 PRESSAVG: 120100 3.34269e+13 -2.73279e+08 1765.07 -4.69634e+13 7.70913e+07 -1245.58 3.72944e+13 3.94994e+07 14534.7 GPRESSAVG: 120100 3.34269e+13 -2.73279e+08 1768.24 -4.69634e+13 7.70913e+07 -1241.18 3.72944e+13 3.94994e+07 14531 ENERGY: 120100 7260.5256 12944.7756 5826.4201 76.1244 -31402.3038 99999999.9999 0.0000 0.0000 8383.4323 99999999.9999 299.3284 99999999.9999 99999999.9999 298.3913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120150 3.34269e+13 -2.73279e+08 1666.1 -4.69634e+13 7.70923e+07 -549.811 3.72944e+13 3.9501e+07 13060.4 GPRESSURE: 120150 3.34269e+13 -2.73279e+08 1622.28 -4.69634e+13 7.70924e+07 -632.842 3.72944e+13 3.95009e+07 13047.1 PRESSAVG: 120150 3.34269e+13 -2.73279e+08 1884.76 -4.69634e+13 7.70913e+07 -1501.27 3.72944e+13 3.9499e+07 14235.1 GPRESSAVG: 120150 3.34269e+13 -2.73279e+08 1883.34 -4.69634e+13 7.70913e+07 -1502.76 3.72944e+13 3.9499e+07 14231.5 ENERGY: 120150 7170.5690 13074.8866 5851.8143 78.2962 -31421.5691 99999999.9999 0.0000 0.0000 8378.2379 99999999.9999 299.1430 99999999.9999 99999999.9999 298.5512 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120200 3.34269e+13 -2.73278e+08 1650.12 -4.69634e+13 7.70918e+07 -1585.98 3.72944e+13 3.95e+07 14962 GPRESSURE: 120200 3.34269e+13 -2.73278e+08 1678.93 -4.69634e+13 7.70918e+07 -1593.48 3.72944e+13 3.95e+07 14938.3 PRESSAVG: 120200 3.34269e+13 -2.73279e+08 1864.39 -4.69634e+13 7.70916e+07 -1448.63 3.72944e+13 3.94991e+07 14080.8 GPRESSAVG: 120200 3.34269e+13 -2.73279e+08 1867.33 -4.69634e+13 7.70916e+07 -1450.48 3.72944e+13 3.94991e+07 14079.7 ENERGY: 120200 7180.8386 12996.1758 5881.8073 93.7148 -31437.9012 99999999.9999 0.0000 0.0000 8373.3860 99999999.9999 298.9697 99999999.9999 99999999.9999 299.0667 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120250 3.34269e+13 -2.73279e+08 1398.69 -4.69634e+13 7.70922e+07 -1282.06 3.72944e+13 3.94987e+07 14409.4 GPRESSURE: 120250 3.34269e+13 -2.73279e+08 1478.23 -4.69634e+13 7.70923e+07 -1190.72 3.72944e+13 3.94988e+07 14288.9 PRESSAVG: 120250 3.34269e+13 -2.73279e+08 1901.06 -4.69634e+13 7.70915e+07 -855.515 3.72944e+13 3.94993e+07 14217.8 GPRESSAVG: 120250 3.34269e+13 -2.73279e+08 1905.31 -4.69634e+13 7.70915e+07 -853.094 3.72944e+13 3.94993e+07 14211.6 ENERGY: 120250 7197.0559 13018.7899 5828.2587 101.7802 -31437.7787 99999999.9999 0.0000 0.0000 8393.0143 99999999.9999 299.6706 99999999.9999 99999999.9999 299.0718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120300 3.34269e+13 -2.73279e+08 2306.46 -4.69634e+13 7.70924e+07 -2332.15 3.72944e+13 3.94994e+07 14628.4 GPRESSURE: 120300 3.34269e+13 -2.73278e+08 2313.17 -4.69634e+13 7.70925e+07 -2318.29 3.72944e+13 3.94995e+07 14584.4 PRESSAVG: 120300 3.34269e+13 -2.73279e+08 1792.12 -4.69634e+13 7.70917e+07 -1433.01 3.72944e+13 3.94996e+07 14180.8 GPRESSAVG: 120300 3.34269e+13 -2.73279e+08 1791.87 -4.69634e+13 7.70917e+07 -1433.77 3.72944e+13 3.94996e+07 14172.3 ENERGY: 120300 7179.0423 13097.8822 5843.9065 89.5302 -31433.2806 99999999.9999 0.0000 0.0000 8343.0827 99999999.9999 297.8878 99999999.9999 99999999.9999 299.3596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120350 3.34269e+13 -2.7328e+08 1861.84 -4.69634e+13 7.70925e+07 -1602.88 3.72944e+13 3.94986e+07 14596.6 GPRESSURE: 120350 3.34269e+13 -2.7328e+08 1925.46 -4.69634e+13 7.70924e+07 -1704.24 3.72944e+13 3.94987e+07 14570.8 PRESSAVG: 120350 3.34269e+13 -2.73278e+08 1921.38 -4.69634e+13 7.70918e+07 -1508.84 3.72944e+13 3.94988e+07 14435.2 GPRESSAVG: 120350 3.34269e+13 -2.73278e+08 1923.01 -4.69634e+13 7.70917e+07 -1507.77 3.72944e+13 3.94988e+07 14434.6 ENERGY: 120350 7180.9952 12998.8579 5841.8072 96.0578 -31448.2710 99999999.9999 0.0000 0.0000 8443.8674 99999999.9999 301.4863 99999999.9999 99999999.9999 299.5506 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4075.76 LOAD: AVG 3.01336 MAX 3.186 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.980544 LDB: TIME 4075.76 LOAD: AVG 3.01336 MAX 3.06806 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.980544 PRESSURE: 120400 3.34269e+13 -2.73279e+08 1902.13 -4.69634e+13 7.70911e+07 -1544.86 3.72944e+13 3.94987e+07 14729 GPRESSURE: 120400 3.34269e+13 -2.73279e+08 1994.32 -4.69634e+13 7.70912e+07 -1502.21 3.72944e+13 3.94987e+07 14751.9 PRESSAVG: 120400 3.34269e+13 -2.73279e+08 2142.72 -4.69634e+13 7.70916e+07 -1190.44 3.72944e+13 3.94993e+07 14318 GPRESSAVG: 120400 3.34269e+13 -2.73279e+08 2141.8 -4.69634e+13 7.70916e+07 -1189.79 3.72944e+13 3.94993e+07 14312.4 ENERGY: 120400 7201.5419 12920.8555 5826.0658 87.8682 -31440.2925 99999999.9999 0.0000 0.0000 8384.2409 99999999.9999 299.3573 99999999.9999 99999999.9999 298.4887 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120450 3.34269e+13 -2.73278e+08 1838.3 -4.69634e+13 7.70915e+07 -824.508 3.72944e+13 3.94999e+07 14537.1 GPRESSURE: 120450 3.34269e+13 -2.73278e+08 1798.31 -4.69634e+13 7.70915e+07 -820.027 3.72944e+13 3.94999e+07 14570.8 PRESSAVG: 120450 3.34269e+13 -2.73279e+08 1683.45 -4.69634e+13 7.70914e+07 -1178.57 3.72944e+13 3.9499e+07 14369.9 GPRESSAVG: 120450 3.34269e+13 -2.73279e+08 1682.7 -4.69634e+13 7.70914e+07 -1179.98 3.72944e+13 3.9499e+07 14367.6 ENERGY: 120450 7164.8368 13049.8418 5808.1721 87.5905 -31426.5107 99999999.9999 0.0000 0.0000 8325.6038 99999999.9999 297.2637 99999999.9999 99999999.9999 296.9792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120500 3.34269e+13 -2.73279e+08 2266.64 -4.69634e+13 7.70903e+07 -1140.92 3.72944e+13 3.95e+07 14550 GPRESSURE: 120500 3.34269e+13 -2.73279e+08 2207.83 -4.69634e+13 7.70903e+07 -1182.19 3.72944e+13 3.95e+07 14575.6 PRESSAVG: 120500 3.34269e+13 -2.73278e+08 2190.72 -4.69634e+13 7.70913e+07 -1333.11 3.72944e+13 3.94991e+07 14097.8 GPRESSAVG: 120500 3.34269e+13 -2.73278e+08 2190.01 -4.69634e+13 7.70913e+07 -1331.17 3.72944e+13 3.94991e+07 14096 TIMING: 120500 CPU: 4053.14, 0.0334266/step Wall: 4053.14, 0.0334266/step, 1.21171 hours remaining, 71444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120500 7199.2426 13032.1687 5840.1186 89.8300 -31453.9762 99999999.9999 0.0000 0.0000 8279.8750 99999999.9999 295.6310 99999999.9999 99999999.9999 298.2163 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120550 3.34269e+13 -2.73279e+08 1410.45 -4.69634e+13 7.70917e+07 -1545.61 3.72944e+13 3.94982e+07 14185.6 GPRESSURE: 120550 3.34269e+13 -2.73279e+08 1423.45 -4.69634e+13 7.70918e+07 -1536.63 3.72944e+13 3.94982e+07 14177.5 PRESSAVG: 120550 3.34269e+13 -2.73278e+08 2165.61 -4.69634e+13 7.70914e+07 -1332.03 3.72944e+13 3.94997e+07 14181 GPRESSAVG: 120550 3.34269e+13 -2.73278e+08 2167.77 -4.69634e+13 7.70914e+07 -1340.04 3.72944e+13 3.94997e+07 14174.4 ENERGY: 120550 7214.5091 12957.6211 5829.5849 97.3084 -31455.1791 99999999.9999 0.0000 0.0000 8365.2476 99999999.9999 298.6792 99999999.9999 99999999.9999 297.8088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120600 3.34269e+13 -2.73279e+08 2659.23 -4.69634e+13 7.70913e+07 -1194.12 3.72944e+13 3.9499e+07 13990.2 GPRESSURE: 120600 3.34269e+13 -2.73279e+08 2652.33 -4.69634e+13 7.70913e+07 -1134.72 3.72944e+13 3.94989e+07 14013.4 PRESSAVG: 120600 3.34269e+13 -2.73279e+08 1652.52 -4.69634e+13 7.70915e+07 -1633.87 3.72944e+13 3.94992e+07 14326.3 GPRESSAVG: 120600 3.34269e+13 -2.73279e+08 1647.12 -4.69634e+13 7.70915e+07 -1628.67 3.72944e+13 3.94992e+07 14323.6 ENERGY: 120600 7223.1119 12929.7902 5835.8534 105.0198 -31449.8774 99999999.9999 0.0000 0.0000 8401.5526 99999999.9999 299.9754 99999999.9999 99999999.9999 298.0854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120650 3.34269e+13 -2.73278e+08 1586.21 -4.69634e+13 7.7092e+07 -978.792 3.72944e+13 3.95008e+07 14439.8 GPRESSURE: 120650 3.34269e+13 -2.73278e+08 1602 -4.69634e+13 7.7092e+07 -954.194 3.72944e+13 3.95008e+07 14373 PRESSAVG: 120650 3.34269e+13 -2.73278e+08 1954.47 -4.69634e+13 7.70917e+07 -1252.84 3.72944e+13 3.94991e+07 14456.8 GPRESSAVG: 120650 3.34269e+13 -2.73278e+08 1960.64 -4.69634e+13 7.70917e+07 -1256.51 3.72944e+13 3.94991e+07 14449.3 ENERGY: 120650 7227.8132 12898.2424 5902.9975 86.4189 -31454.9133 99999999.9999 0.0000 0.0000 8384.5766 99999999.9999 299.3693 99999999.9999 99999999.9999 296.8801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120700 3.34269e+13 -2.73278e+08 1680.54 -4.69634e+13 7.70927e+07 -1071.55 3.72944e+13 3.94989e+07 14668.2 GPRESSURE: 120700 3.34269e+13 -2.73278e+08 1711.77 -4.69634e+13 7.70927e+07 -1029.08 3.72944e+13 3.94988e+07 14668.8 PRESSAVG: 120700 3.34269e+13 -2.73278e+08 2013.51 -4.69634e+13 7.70915e+07 -1299.67 3.72944e+13 3.94993e+07 14272.3 GPRESSAVG: 120700 3.34269e+13 -2.73278e+08 2015.06 -4.69634e+13 7.70915e+07 -1293.56 3.72944e+13 3.94993e+07 14267.3 ENERGY: 120700 7213.1866 12944.3003 5889.9102 85.5494 -31431.1353 99999999.9999 0.0000 0.0000 8291.5361 99999999.9999 296.0473 99999999.9999 99999999.9999 297.6944 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120750 3.34269e+13 -2.73278e+08 1298.44 -4.69634e+13 7.70915e+07 -1514.62 3.72944e+13 3.95016e+07 13863 GPRESSURE: 120750 3.34269e+13 -2.73278e+08 1287.43 -4.69634e+13 7.70914e+07 -1434.54 3.72944e+13 3.95016e+07 13876.3 PRESSAVG: 120750 3.34269e+13 -2.73279e+08 1876.3 -4.69634e+13 7.70914e+07 -1103.76 3.72944e+13 3.94995e+07 14113.4 GPRESSAVG: 120750 3.34269e+13 -2.73279e+08 1873.42 -4.69634e+13 7.70914e+07 -1105.73 3.72944e+13 3.94995e+07 14114.2 ENERGY: 120750 7206.3614 12857.2974 5847.4216 85.5542 -31439.9076 99999999.9999 0.0000 0.0000 8468.8344 99999999.9999 302.3777 99999999.9999 99999999.9999 298.3796 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120800 3.34269e+13 -2.73279e+08 2021.62 -4.69634e+13 7.70899e+07 -870.756 3.72944e+13 3.94983e+07 14267.4 GPRESSURE: 120800 3.34269e+13 -2.73279e+08 2007.84 -4.69634e+13 7.70899e+07 -917.778 3.72944e+13 3.94984e+07 14213.8 PRESSAVG: 120800 3.34269e+13 -2.73279e+08 1817.1 -4.69634e+13 7.70912e+07 -1361.87 3.72944e+13 3.94994e+07 14255.9 GPRESSAVG: 120800 3.34269e+13 -2.73279e+08 1815.43 -4.69634e+13 7.70912e+07 -1363.29 3.72944e+13 3.94994e+07 14251.5 ENERGY: 120800 7184.5135 13088.3229 5852.0727 81.5138 -31435.3896 99999999.9999 0.0000 0.0000 8293.6979 99999999.9999 296.1245 99999999.9999 99999999.9999 297.7263 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120850 3.34269e+13 -2.73278e+08 1721.62 -4.69634e+13 7.70911e+07 -1445.36 3.72944e+13 3.94991e+07 14510.5 GPRESSURE: 120850 3.34269e+13 -2.73278e+08 1736.28 -4.69634e+13 7.70911e+07 -1500.88 3.72944e+13 3.94991e+07 14536 PRESSAVG: 120850 3.34269e+13 -2.73279e+08 1996.56 -4.69634e+13 7.70914e+07 -1254.67 3.72944e+13 3.94992e+07 14293.7 GPRESSAVG: 120850 3.34269e+13 -2.73279e+08 1997.66 -4.69634e+13 7.70914e+07 -1252.12 3.72944e+13 3.94992e+07 14290.8 ENERGY: 120850 7169.4793 13015.4212 5893.2873 82.3428 -31461.3597 99999999.9999 0.0000 0.0000 8380.6346 99999999.9999 299.2285 99999999.9999 99999999.9999 298.8804 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120900 3.34269e+13 -2.73279e+08 2107.35 -4.69634e+13 7.70924e+07 -1175.34 3.72944e+13 3.94993e+07 13917.3 GPRESSURE: 120900 3.34269e+13 -2.73279e+08 2063.41 -4.69634e+13 7.70924e+07 -1170.27 3.72944e+13 3.94992e+07 13864.7 PRESSAVG: 120900 3.34269e+13 -2.73279e+08 1964.66 -4.69634e+13 7.70917e+07 -1348.3 3.72944e+13 3.94993e+07 14140.3 GPRESSAVG: 120900 3.34269e+13 -2.73279e+08 1966.81 -4.69634e+13 7.70917e+07 -1348.24 3.72944e+13 3.94993e+07 14135.9 ENERGY: 120900 7171.3624 13058.2636 5844.2926 83.5341 -31465.4831 99999999.9999 0.0000 0.0000 8351.6073 99999999.9999 298.1921 99999999.9999 99999999.9999 299.9484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 120950 3.34269e+13 -2.73279e+08 2282.92 -4.69634e+13 7.70929e+07 -1328.69 3.72944e+13 3.94993e+07 13650.6 GPRESSURE: 120950 3.34269e+13 -2.73279e+08 2279.77 -4.69634e+13 7.70929e+07 -1313.84 3.72944e+13 3.94993e+07 13716.8 PRESSAVG: 120950 3.34269e+13 -2.73279e+08 1822.34 -4.69634e+13 7.70914e+07 -1241.02 3.72944e+13 3.94997e+07 13990.8 GPRESSAVG: 120950 3.34269e+13 -2.73279e+08 1822.61 -4.69634e+13 7.70914e+07 -1236.75 3.72944e+13 3.94997e+07 13987.8 ENERGY: 120950 7153.0744 13071.0775 5869.0138 78.4391 -31475.4183 99999999.9999 0.0000 0.0000 8382.3311 99999999.9999 299.2891 99999999.9999 99999999.9999 299.9135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121000 3.34269e+13 -2.73279e+08 2508.86 -4.69634e+13 7.70918e+07 -1665.13 3.72944e+13 3.95001e+07 14060.8 GPRESSURE: 121000 3.34269e+13 -2.73279e+08 2466.55 -4.69634e+13 7.70918e+07 -1699.73 3.72944e+13 3.95001e+07 14041.7 PRESSAVG: 121000 3.34269e+13 -2.73279e+08 2042.62 -4.69634e+13 7.70915e+07 -1081.08 3.72944e+13 3.94995e+07 14329 GPRESSAVG: 121000 3.34269e+13 -2.73279e+08 2042.86 -4.69634e+13 7.70915e+07 -1082.93 3.72944e+13 3.94995e+07 14325.9 TIMING: 121000 CPU: 4069.77, 0.0332624/step Wall: 4069.77, 0.0332624/step, 1.20114 hours remaining, 71668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121000 7172.2551 12989.0456 5866.6053 88.6929 -31401.4605 99999999.9999 0.0000 0.0000 8367.6547 99999999.9999 298.7651 99999999.9999 99999999.9999 299.3365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 PRESSURE: 121050 3.34269e+13 -2.73279e+08 1837.53 -4.69634e+13 7.70919e+07 -938.864 3.72944e+13 3.9499e+07 15112.4 GPRESSURE: 121050 3.34269e+13 -2.73279e+08 1877.43 -4.69634e+13 7.70919e+07 -973.013 3.72944e+13 3.9499e+07 15068.9 PRESSAVG: 121050 3.34269e+13 -2.73279e+08 1741.04 -4.69634e+13 7.70914e+07 -1517.65 3.72944e+13 3.94993e+07 14199.1 GPRESSAVG: 121050 3.34269e+13 -2.73279e+08 1739.15 -4.69634e+13 7.70914e+07 -1521.96 3.72944e+13 3.94993e+07 14190.9 ENERGY: 121050 7152.6139 12972.3529 5833.1153 84.9079 -31432.1571 99999999.9999 0.0000 0.0000 8411.3608 99999999.9999 300.3256 99999999.9999 99999999.9999 299.5898 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121100 3.34269e+13 -2.73278e+08 1497.83 -4.69634e+13 7.70916e+07 -816.363 3.72944e+13 3.94993e+07 14497.1 GPRESSURE: 121100 3.34269e+13 -2.73278e+08 1454.51 -4.69634e+13 7.70916e+07 -835.046 3.72944e+13 3.94993e+07 14493.1 PRESSAVG: 121100 3.34269e+13 -2.73278e+08 1939.58 -4.69634e+13 7.70916e+07 -1264.18 3.72944e+13 3.94993e+07 14549.4 GPRESSAVG: 121100 3.34269e+13 -2.73278e+08 1938.75 -4.69634e+13 7.70916e+07 -1259.36 3.72944e+13 3.94993e+07 14546.6 ENERGY: 121100 7156.4293 13009.9635 5805.9231 89.1829 -31433.4057 99999999.9999 0.0000 0.0000 8344.4539 99999999.9999 297.9367 99999999.9999 99999999.9999 297.4467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121150 3.34269e+13 -2.73278e+08 1360.12 -4.69634e+13 7.70902e+07 -579.916 3.72944e+13 3.94985e+07 13757.6 GPRESSURE: 121150 3.34269e+13 -2.73278e+08 1324.52 -4.69634e+13 7.70902e+07 -550.642 3.72944e+13 3.94985e+07 13789.6 PRESSAVG: 121150 3.34269e+13 -2.73278e+08 1617.88 -4.69634e+13 7.70912e+07 -1255.73 3.72944e+13 3.94997e+07 14099.2 GPRESSAVG: 121150 3.34269e+13 -2.73278e+08 1614.89 -4.69634e+13 7.70912e+07 -1257.88 3.72944e+13 3.94997e+07 14094.7 ENERGY: 121150 7201.3415 12935.8023 5839.5063 92.3762 -31423.4888 99999999.9999 0.0000 0.0000 8447.4388 99999999.9999 301.6138 99999999.9999 99999999.9999 297.9495 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121200 3.34269e+13 -2.73279e+08 1972.06 -4.69634e+13 7.70915e+07 -1070.23 3.72944e+13 3.94997e+07 14600.6 GPRESSURE: 121200 3.34269e+13 -2.73279e+08 2046.58 -4.69634e+13 7.70915e+07 -1124.06 3.72944e+13 3.94997e+07 14627.8 PRESSAVG: 121200 3.34269e+13 -2.73279e+08 2102.67 -4.69634e+13 7.70918e+07 -1346.48 3.72944e+13 3.94992e+07 14239 GPRESSAVG: 121200 3.34269e+13 -2.73279e+08 2100.13 -4.69634e+13 7.70918e+07 -1346.79 3.72944e+13 3.94992e+07 14238.1 ENERGY: 121200 7159.0663 13108.2366 5855.8765 90.5413 -31420.5663 99999999.9999 0.0000 0.0000 8297.0982 99999999.9999 296.2459 99999999.9999 99999999.9999 299.6924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121250 3.34269e+13 -2.73279e+08 2306.08 -4.69634e+13 7.70916e+07 -1043 3.72944e+13 3.94982e+07 14089.3 GPRESSURE: 121250 3.34269e+13 -2.73279e+08 2340.57 -4.69634e+13 7.70916e+07 -1054.07 3.72944e+13 3.94982e+07 14029.3 PRESSAVG: 121250 3.34269e+13 -2.73278e+08 2028.99 -4.69634e+13 7.70916e+07 -1308.88 3.72944e+13 3.94992e+07 14444 GPRESSAVG: 121250 3.34269e+13 -2.73278e+08 2032.8 -4.69634e+13 7.70916e+07 -1306.75 3.72944e+13 3.94992e+07 14439.3 ENERGY: 121250 7178.8343 13059.7894 5836.8464 87.3821 -31418.3762 99999999.9999 0.0000 0.0000 8318.9071 99999999.9999 297.0246 99999999.9999 99999999.9999 298.9050 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121300 3.34269e+13 -2.73279e+08 2017.35 -4.69634e+13 7.70923e+07 -1089.29 3.72944e+13 3.95002e+07 14017.3 GPRESSURE: 121300 3.34269e+13 -2.73279e+08 2059.61 -4.69634e+13 7.70924e+07 -1136.1 3.72944e+13 3.95002e+07 14014.9 PRESSAVG: 121300 3.34269e+13 -2.73279e+08 2021.05 -4.69634e+13 7.70915e+07 -1176.77 3.72944e+13 3.94991e+07 14212.3 GPRESSAVG: 121300 3.34269e+13 -2.73279e+08 2019.08 -4.69634e+13 7.70915e+07 -1174.08 3.72944e+13 3.94991e+07 14206.6 ENERGY: 121300 7218.5965 13090.7951 5828.7377 93.6712 -31415.9949 99999999.9999 0.0000 0.0000 8292.6035 99999999.9999 296.0854 99999999.9999 99999999.9999 299.2196 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121350 3.34269e+13 -2.73279e+08 1481.05 -4.69634e+13 7.70918e+07 -584.207 3.72944e+13 3.9501e+07 14076.9 GPRESSURE: 121350 3.34269e+13 -2.73279e+08 1503.4 -4.69634e+13 7.70918e+07 -508.673 3.72944e+13 3.95009e+07 14121.7 PRESSAVG: 121350 3.34269e+13 -2.73279e+08 1684.82 -4.69634e+13 7.70916e+07 -1138.86 3.72944e+13 3.94997e+07 14418 GPRESSAVG: 121350 3.34269e+13 -2.73279e+08 1680.84 -4.69634e+13 7.70916e+07 -1140.54 3.72944e+13 3.94997e+07 14415.1 ENERGY: 121350 7203.6626 12955.8068 5820.0856 99.3231 -31423.2618 99999999.9999 0.0000 0.0000 8479.3973 99999999.9999 302.7548 99999999.9999 99999999.9999 299.3688 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121400 3.34269e+13 -2.73279e+08 1004.77 -4.69634e+13 7.70908e+07 -1758.86 3.72944e+13 3.95009e+07 14777 GPRESSURE: 121400 3.34269e+13 -2.73279e+08 1052.96 -4.69634e+13 7.70907e+07 -1756.66 3.72944e+13 3.95008e+07 14820.5 PRESSAVG: 121400 3.34269e+13 -2.73279e+08 1949.47 -4.69634e+13 7.70913e+07 -1291.01 3.72944e+13 3.94995e+07 14215.5 GPRESSAVG: 121400 3.34269e+13 -2.73279e+08 1953.16 -4.69634e+13 7.70913e+07 -1286.51 3.72944e+13 3.94995e+07 14212.9 ENERGY: 121400 7167.8515 13017.9606 5822.6979 91.0551 -31445.4091 99999999.9999 0.0000 0.0000 8381.1165 99999999.9999 299.2458 99999999.9999 99999999.9999 298.9684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121450 3.34269e+13 -2.73278e+08 1570.42 -4.69634e+13 7.70913e+07 -1450.53 3.72944e+13 3.95001e+07 14087.5 GPRESSURE: 121450 3.34269e+13 -2.73278e+08 1612 -4.69634e+13 7.70913e+07 -1407.87 3.72944e+13 3.95002e+07 14018.6 PRESSAVG: 121450 3.34269e+13 -2.73278e+08 1712.48 -4.69634e+13 7.70917e+07 -1126.02 3.72944e+13 3.94995e+07 14218 GPRESSAVG: 121450 3.34269e+13 -2.73278e+08 1713.61 -4.69634e+13 7.70917e+07 -1125.62 3.72944e+13 3.94995e+07 14214 ENERGY: 121450 7211.7244 13052.2225 5821.1394 84.0360 -31454.5901 99999999.9999 0.0000 0.0000 8312.5142 99999999.9999 296.7963 99999999.9999 99999999.9999 299.3195 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121500 3.34269e+13 -2.73279e+08 1997.75 -4.69634e+13 7.70903e+07 -898.798 3.72944e+13 3.94985e+07 13811.8 GPRESSURE: 121500 3.34269e+13 -2.73279e+08 2017.27 -4.69634e+13 7.70904e+07 -873.521 3.72944e+13 3.94984e+07 13822.7 PRESSAVG: 121500 3.34269e+13 -2.73278e+08 2047.96 -4.69634e+13 7.70914e+07 -1520.2 3.72944e+13 3.94994e+07 14295.7 GPRESSAVG: 121500 3.34269e+13 -2.73278e+08 2046.33 -4.69634e+13 7.70914e+07 -1519.07 3.72944e+13 3.94994e+07 14289.9 TIMING: 121500 CPU: 4086.33, 0.0331116/step Wall: 4086.33, 0.0331116/step, 1.1911 hours remaining, 71480 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121500 7182.1229 12929.2104 5834.7239 81.0019 -31411.2720 99999999.9999 0.0000 0.0000 8434.9591 99999999.9999 301.1682 99999999.9999 99999999.9999 298.7317 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121550 3.34269e+13 -2.73279e+08 1445.36 -4.69634e+13 7.70908e+07 -1002.23 3.72944e+13 3.94989e+07 14197.6 GPRESSURE: 121550 3.34269e+13 -2.73278e+08 1447.36 -4.69634e+13 7.70907e+07 -1053.83 3.72944e+13 3.94989e+07 14256.7 PRESSAVG: 121550 3.34269e+13 -2.73279e+08 2055.38 -4.69634e+13 7.70915e+07 -1336.7 3.72944e+13 3.94988e+07 14178.8 GPRESSAVG: 121550 3.34269e+13 -2.73279e+08 2056.76 -4.69634e+13 7.70915e+07 -1342.25 3.72944e+13 3.94988e+07 14178.9 ENERGY: 121550 7176.8621 13003.0029 5844.4135 84.6503 -31423.9513 99999999.9999 0.0000 0.0000 8323.1055 99999999.9999 297.1745 99999999.9999 99999999.9999 298.4826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121600 3.34269e+13 -2.73279e+08 1992.38 -4.69634e+13 7.70922e+07 -1856.77 3.72944e+13 3.94988e+07 14124.1 GPRESSURE: 121600 3.34269e+13 -2.73279e+08 1962.11 -4.69634e+13 7.70922e+07 -1885.14 3.72944e+13 3.94987e+07 14068.1 PRESSAVG: 121600 3.34269e+13 -2.73278e+08 1863.81 -4.69634e+13 7.70912e+07 -1305.87 3.72944e+13 3.94995e+07 14496.1 GPRESSAVG: 121600 3.34269e+13 -2.73278e+08 1865.3 -4.69634e+13 7.70912e+07 -1308.82 3.72944e+13 3.94995e+07 14491 ENERGY: 121600 7162.6012 12982.3849 5842.5344 93.3864 -31419.0759 99999999.9999 0.0000 0.0000 8402.4769 99999999.9999 300.0084 99999999.9999 99999999.9999 298.6177 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121650 3.34269e+13 -2.73278e+08 2865.53 -4.69634e+13 7.70914e+07 -1480.07 3.72944e+13 3.94987e+07 14115.1 GPRESSURE: 121650 3.34269e+13 -2.73278e+08 2864.7 -4.69634e+13 7.70914e+07 -1445.16 3.72944e+13 3.94988e+07 14130.7 PRESSAVG: 121650 3.34269e+13 -2.73279e+08 2079.22 -4.69634e+13 7.70913e+07 -1146.15 3.72944e+13 3.94993e+07 14003 GPRESSAVG: 121650 3.34269e+13 -2.73279e+08 2081.5 -4.69634e+13 7.70913e+07 -1140.32 3.72944e+13 3.94993e+07 13997.1 ENERGY: 121650 7247.1495 12954.1794 5807.7633 81.0657 -31421.0201 99999999.9999 0.0000 0.0000 8429.1054 99999999.9999 300.9592 99999999.9999 99999999.9999 300.1110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121700 3.34269e+13 -2.73278e+08 1506.18 -4.69634e+13 7.70924e+07 -1177.5 3.72944e+13 3.94989e+07 14495.6 GPRESSURE: 121700 3.34269e+13 -2.73278e+08 1487.05 -4.69634e+13 7.70923e+07 -1226.54 3.72944e+13 3.94988e+07 14509.1 PRESSAVG: 121700 3.34269e+13 -2.73279e+08 1874.67 -4.69634e+13 7.70917e+07 -1329.93 3.72944e+13 3.94991e+07 14630 GPRESSAVG: 121700 3.34269e+13 -2.73279e+08 1873.23 -4.69634e+13 7.70917e+07 -1331.01 3.72944e+13 3.94991e+07 14626 ENERGY: 121700 7192.6582 12975.6612 5819.4049 98.4227 -31426.3572 99999999.9999 0.0000 0.0000 8350.9956 99999999.9999 298.1703 99999999.9999 99999999.9999 299.1172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121750 3.34269e+13 -2.73278e+08 1389.07 -4.69634e+13 7.70912e+07 -223.942 3.72944e+13 3.94981e+07 13931.8 GPRESSURE: 121750 3.34269e+13 -2.73278e+08 1331.26 -4.69634e+13 7.70911e+07 -272.149 3.72944e+13 3.94981e+07 13939.7 PRESSAVG: 121750 3.34269e+13 -2.73279e+08 1959.95 -4.69634e+13 7.70914e+07 -1294.28 3.72944e+13 3.9499e+07 14267.7 GPRESSAVG: 121750 3.34269e+13 -2.73279e+08 1961.38 -4.69634e+13 7.70914e+07 -1296.03 3.72944e+13 3.9499e+07 14263.4 ENERGY: 121750 7174.5850 12968.0894 5832.5696 85.6205 -31418.7788 99999999.9999 0.0000 0.0000 8338.0664 99999999.9999 297.7087 99999999.9999 99999999.9999 297.8265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121800 3.34269e+13 -2.73279e+08 1778.16 -4.69634e+13 7.70904e+07 -1090.46 3.72944e+13 3.94995e+07 15031.7 GPRESSURE: 121800 3.34269e+13 -2.73279e+08 1710.53 -4.69634e+13 7.70904e+07 -1046.74 3.72944e+13 3.94996e+07 15031.8 PRESSAVG: 121800 3.34269e+13 -2.73279e+08 1779.29 -4.69634e+13 7.70915e+07 -1315.19 3.72944e+13 3.94991e+07 14308.1 GPRESSAVG: 121800 3.34269e+13 -2.73279e+08 1773.84 -4.69634e+13 7.70915e+07 -1315.22 3.72944e+13 3.94991e+07 14303.9 ENERGY: 121800 7207.8892 12943.6735 5833.7570 98.2931 -31425.5143 99999999.9999 0.0000 0.0000 8374.2375 99999999.9999 299.0001 99999999.9999 99999999.9999 298.2019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121850 3.34269e+13 -2.73278e+08 2677.93 -4.69634e+13 7.70911e+07 -1223.97 3.72944e+13 3.95e+07 13018.7 GPRESSURE: 121850 3.34269e+13 -2.73278e+08 2653.98 -4.69634e+13 7.70911e+07 -1243.55 3.72944e+13 3.95e+07 13037.2 PRESSAVG: 121850 3.34269e+13 -2.73279e+08 1860.61 -4.69634e+13 7.70912e+07 -1293.81 3.72944e+13 3.94996e+07 14186.9 GPRESSAVG: 121850 3.34269e+13 -2.73279e+08 1863.84 -4.69634e+13 7.70912e+07 -1289.91 3.72944e+13 3.94996e+07 14188.3 ENERGY: 121850 7179.0841 12866.9956 5804.5516 80.9787 -31397.6777 99999999.9999 0.0000 0.0000 8402.1844 99999999.9999 299.9980 99999999.9999 99999999.9999 298.4051 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121900 3.34269e+13 -2.73278e+08 1371.51 -4.69634e+13 7.70915e+07 -945.105 3.72944e+13 3.94993e+07 14369.6 GPRESSURE: 121900 3.34269e+13 -2.73278e+08 1331.53 -4.69634e+13 7.70915e+07 -1022.09 3.72944e+13 3.94993e+07 14386 PRESSAVG: 121900 3.34269e+13 -2.73278e+08 1654.52 -4.69634e+13 7.70917e+07 -1357.09 3.72944e+13 3.94997e+07 14307.8 GPRESSAVG: 121900 3.34269e+13 -2.73278e+08 1652.12 -4.69634e+13 7.70917e+07 -1363.73 3.72944e+13 3.94997e+07 14303.4 ENERGY: 121900 7216.8712 13062.0110 5787.9111 95.4985 -31414.6999 99999999.9999 0.0000 0.0000 8285.9739 99999999.9999 295.8487 99999999.9999 99999999.9999 298.3917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 121950 3.34269e+13 -2.73278e+08 1801.42 -4.69634e+13 7.7091e+07 -1465.61 3.72944e+13 3.94996e+07 13981.6 GPRESSURE: 121950 3.34269e+13 -2.73278e+08 1860.18 -4.69634e+13 7.7091e+07 -1445.3 3.72944e+13 3.94996e+07 14088 PRESSAVG: 121950 3.34269e+13 -2.73278e+08 2188.45 -4.69634e+13 7.70912e+07 -1184.1 3.72944e+13 3.94993e+07 14794.9 GPRESSAVG: 121950 3.34269e+13 -2.73278e+08 2191.66 -4.69634e+13 7.70912e+07 -1179.83 3.72944e+13 3.94993e+07 14792.1 ENERGY: 121950 7156.8486 12978.7211 5802.7371 92.2304 -31435.1307 99999999.9999 0.0000 0.0000 8424.8293 99999999.9999 300.8065 99999999.9999 99999999.9999 298.9826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122000 3.34269e+13 -2.73279e+08 2168.95 -4.69634e+13 7.70919e+07 -1710.04 3.72944e+13 3.94991e+07 13544.9 GPRESSURE: 122000 3.34269e+13 -2.73279e+08 2204.13 -4.69634e+13 7.70919e+07 -1775.79 3.72944e+13 3.94991e+07 13486.8 PRESSAVG: 122000 3.34269e+13 -2.73279e+08 1882.92 -4.69634e+13 7.70913e+07 -980.906 3.72944e+13 3.94992e+07 13891.4 GPRESSAVG: 122000 3.34269e+13 -2.73279e+08 1882.17 -4.69634e+13 7.70913e+07 -981.984 3.72944e+13 3.94992e+07 13887.8 TIMING: 122000 CPU: 4102.99, 0.033321/step Wall: 4102.99, 0.033321/step, 1.194 hours remaining, 71475 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122000 7237.3057 13024.6089 5850.1354 90.8813 -31434.7504 99999999.9999 0.0000 0.0000 8378.9384 99999999.9999 299.1680 99999999.9999 99999999.9999 299.5506 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122050 3.34269e+13 -2.73279e+08 2040.98 -4.69634e+13 7.70922e+07 -1518.36 3.72944e+13 3.94991e+07 13550.3 GPRESSURE: 122050 3.34269e+13 -2.73279e+08 2146.14 -4.69634e+13 7.70922e+07 -1531.81 3.72944e+13 3.94991e+07 13570.7 PRESSAVG: 122050 3.34269e+13 -2.73279e+08 2117.79 -4.69634e+13 7.70916e+07 -1275.8 3.72944e+13 3.94993e+07 14524.1 GPRESSAVG: 122050 3.34269e+13 -2.73279e+08 2123.54 -4.69634e+13 7.70916e+07 -1275.72 3.72944e+13 3.94993e+07 14516.1 ENERGY: 122050 7237.0403 13083.7945 5867.1511 86.3669 -31444.1753 99999999.9999 0.0000 0.0000 8309.5922 99999999.9999 296.6920 99999999.9999 99999999.9999 298.2762 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122100 3.34269e+13 -2.73279e+08 1579.31 -4.69634e+13 7.70918e+07 -1440.79 3.72944e+13 3.94987e+07 14364.1 GPRESSURE: 122100 3.34269e+13 -2.73279e+08 1534.39 -4.69634e+13 7.70918e+07 -1450.47 3.72944e+13 3.94987e+07 14387.2 PRESSAVG: 122100 3.34269e+13 -2.73279e+08 1631.59 -4.69634e+13 7.70916e+07 -1454.22 3.72944e+13 3.94992e+07 14019 GPRESSAVG: 122100 3.34269e+13 -2.73279e+08 1632.82 -4.69634e+13 7.70916e+07 -1453.14 3.72944e+13 3.94992e+07 14018.2 ENERGY: 122100 7168.8186 12929.8048 5871.3994 85.5787 -31423.8069 99999999.9999 0.0000 0.0000 8422.7498 99999999.9999 300.7323 99999999.9999 99999999.9999 299.0262 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122150 3.34269e+13 -2.73278e+08 2088.04 -4.69634e+13 7.70912e+07 -776.882 3.72944e+13 3.95007e+07 13983.1 GPRESSURE: 122150 3.34269e+13 -2.73278e+08 2188.38 -4.69634e+13 7.70913e+07 -721.889 3.72944e+13 3.95006e+07 13961.3 PRESSAVG: 122150 3.34269e+13 -2.73278e+08 2152.19 -4.69634e+13 7.70915e+07 -1338.53 3.72944e+13 3.94993e+07 14240.9 GPRESSAVG: 122150 3.34269e+13 -2.73278e+08 2148.83 -4.69634e+13 7.70915e+07 -1337.91 3.72944e+13 3.94993e+07 14237.8 ENERGY: 122150 7216.7799 13021.8316 5871.6884 101.5122 -31438.1649 99999999.9999 0.0000 0.0000 8401.2600 99999999.9999 299.9650 99999999.9999 99999999.9999 299.2682 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122200 3.34269e+13 -2.73279e+08 894.092 -4.69634e+13 7.70907e+07 -694.355 3.72944e+13 3.94984e+07 14663.8 GPRESSURE: 122200 3.34269e+13 -2.73279e+08 974.577 -4.69634e+13 7.70906e+07 -775.382 3.72944e+13 3.94983e+07 14725 PRESSAVG: 122200 3.34269e+13 -2.73279e+08 1794.35 -4.69634e+13 7.70914e+07 -1255.99 3.72944e+13 3.94992e+07 14225.9 GPRESSAVG: 122200 3.34269e+13 -2.73279e+08 1796.67 -4.69634e+13 7.70914e+07 -1257.52 3.72944e+13 3.94992e+07 14223.6 ENERGY: 122200 7147.8954 12955.3741 5847.7828 89.8920 -31454.0890 99999999.9999 0.0000 0.0000 8515.0149 99999999.9999 304.0266 99999999.9999 99999999.9999 299.1379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122250 3.34269e+13 -2.73278e+08 2652.22 -4.69634e+13 7.7091e+07 -1278.59 3.72944e+13 3.94988e+07 13861.6 GPRESSURE: 122250 3.34269e+13 -2.73278e+08 2607.85 -4.69634e+13 7.70911e+07 -1346.74 3.72944e+13 3.94988e+07 13866.9 PRESSAVG: 122250 3.34269e+13 -2.73279e+08 2092.59 -4.69634e+13 7.70918e+07 -1468.59 3.72944e+13 3.94992e+07 14260 GPRESSAVG: 122250 3.34269e+13 -2.73279e+08 2087.63 -4.69634e+13 7.70918e+07 -1467.49 3.72944e+13 3.94992e+07 14256.8 ENERGY: 122250 7164.5013 13038.1822 5891.0244 87.3007 -31447.5347 99999999.9999 0.0000 0.0000 8421.1051 99999999.9999 300.6735 99999999.9999 99999999.9999 299.5164 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122300 3.34269e+13 -2.73277e+08 1638.4 -4.69634e+13 7.70911e+07 -1253.68 3.72944e+13 3.94998e+07 14402.4 GPRESSURE: 122300 3.34269e+13 -2.73277e+08 1657.41 -4.69634e+13 7.70911e+07 -1250.38 3.72944e+13 3.94998e+07 14375.6 PRESSAVG: 122300 3.34269e+13 -2.73278e+08 1936.86 -4.69634e+13 7.70913e+07 -1355.08 3.72944e+13 3.94992e+07 14215.2 GPRESSAVG: 122300 3.34269e+13 -2.73278e+08 1943.55 -4.69634e+13 7.70913e+07 -1353.5 3.72944e+13 3.94992e+07 14211.9 ENERGY: 122300 7207.7690 13107.8732 5850.6919 86.3147 -31430.4728 99999999.9999 0.0000 0.0000 8347.3549 99999999.9999 298.0403 99999999.9999 99999999.9999 299.7563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122350 3.34269e+13 -2.73279e+08 1419.12 -4.69634e+13 7.70921e+07 -1074.69 3.72944e+13 3.94993e+07 14753 GPRESSURE: 122350 3.34269e+13 -2.73279e+08 1418.7 -4.69634e+13 7.70922e+07 -1077.31 3.72944e+13 3.94993e+07 14734.1 PRESSAVG: 122350 3.34269e+13 -2.73278e+08 1573.61 -4.69634e+13 7.70915e+07 -1269.96 3.72944e+13 3.94994e+07 14292.9 GPRESSAVG: 122350 3.34269e+13 -2.73278e+08 1569.04 -4.69634e+13 7.70915e+07 -1270.97 3.72944e+13 3.94994e+07 14284.9 ENERGY: 122350 7221.7887 13022.4564 5918.0032 81.0833 -31431.3314 99999999.9999 0.0000 0.0000 8402.1532 99999999.9999 299.9969 99999999.9999 99999999.9999 300.6757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122400 3.34269e+13 -2.73279e+08 1782.01 -4.69634e+13 7.70909e+07 -558.643 3.72944e+13 3.9499e+07 13378.6 GPRESSURE: 122400 3.34269e+13 -2.73279e+08 1821.1 -4.69634e+13 7.70908e+07 -530.799 3.72944e+13 3.94991e+07 13440.3 PRESSAVG: 122400 3.34269e+13 -2.73279e+08 1874.99 -4.69634e+13 7.70914e+07 -1095.73 3.72944e+13 3.94998e+07 14302.6 GPRESSAVG: 122400 3.34269e+13 -2.73279e+08 1882.33 -4.69634e+13 7.70914e+07 -1093.95 3.72944e+13 3.94998e+07 14300.2 ENERGY: 122400 7252.3729 12979.5946 5827.6796 96.5752 -31449.3980 99999999.9999 0.0000 0.0000 8454.2086 99999999.9999 301.8555 99999999.9999 99999999.9999 301.1846 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122450 3.34269e+13 -2.73278e+08 2056.69 -4.69634e+13 7.70916e+07 -766.814 3.72944e+13 3.95003e+07 15280.4 GPRESSURE: 122450 3.34269e+13 -2.73278e+08 2026.42 -4.69634e+13 7.70915e+07 -742.937 3.72944e+13 3.95002e+07 15267.4 PRESSAVG: 122450 3.34269e+13 -2.73279e+08 1900.44 -4.69634e+13 7.70913e+07 -1301.83 3.72944e+13 3.94992e+07 14347.4 GPRESSAVG: 122450 3.34269e+13 -2.73279e+08 1896.42 -4.69634e+13 7.70913e+07 -1302.97 3.72944e+13 3.94992e+07 14341.5 ENERGY: 122450 7184.6688 13087.5223 5855.7533 90.2921 -31457.8125 99999999.9999 0.0000 0.0000 8478.2955 99999999.9999 302.7155 99999999.9999 99999999.9999 302.2662 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122500 3.34269e+13 -2.73279e+08 2038.93 -4.69634e+13 7.7092e+07 -916.613 3.72944e+13 3.95008e+07 14350.9 GPRESSURE: 122500 3.34269e+13 -2.73279e+08 2109.04 -4.69634e+13 7.7092e+07 -917.288 3.72944e+13 3.95009e+07 14389.7 PRESSAVG: 122500 3.34269e+13 -2.73279e+08 1734.29 -4.69634e+13 7.70915e+07 -1230.93 3.72944e+13 3.94991e+07 14309.1 GPRESSAVG: 122500 3.34269e+13 -2.73279e+08 1731.84 -4.69634e+13 7.70915e+07 -1231.76 3.72944e+13 3.94991e+07 14304 TIMING: 122500 CPU: 4119.69, 0.0334052/step Wall: 4119.69, 0.0334052/step, 1.19238 hours remaining, 71551 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122500 7151.7395 13022.6412 5907.3507 93.6071 -31427.5582 99999999.9999 0.0000 0.0000 8483.9151 99999999.9999 302.9162 99999999.9999 99999999.9999 301.7630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122550 3.34269e+13 -2.73278e+08 2745.05 -4.69634e+13 7.70921e+07 -1217.24 3.72944e+13 3.94999e+07 14734.2 GPRESSURE: 122550 3.34269e+13 -2.73278e+08 2786.03 -4.69634e+13 7.70922e+07 -1145.14 3.72944e+13 3.94999e+07 14715.9 PRESSAVG: 122550 3.34269e+13 -2.73279e+08 1893.24 -4.69634e+13 7.70916e+07 -1164.69 3.72944e+13 3.94999e+07 14259.3 GPRESSAVG: 122550 3.34269e+13 -2.73279e+08 1899.82 -4.69634e+13 7.70916e+07 -1161.88 3.72944e+13 3.94999e+07 14259.6 ENERGY: 122550 7168.0111 12998.7984 5906.5876 94.5620 -31453.9771 99999999.9999 0.0000 0.0000 8511.2918 99999999.9999 303.8936 99999999.9999 99999999.9999 302.4104 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122600 3.34269e+13 -2.73279e+08 1607.02 -4.69634e+13 7.70916e+07 -1548.38 3.72944e+13 3.94979e+07 13915.6 GPRESSURE: 122600 3.34269e+13 -2.73278e+08 1569.16 -4.69634e+13 7.70916e+07 -1561.16 3.72944e+13 3.94979e+07 13921 PRESSAVG: 122600 3.34269e+13 -2.73278e+08 1789.91 -4.69634e+13 7.70917e+07 -1100.63 3.72944e+13 3.94992e+07 14312 GPRESSAVG: 122600 3.34269e+13 -2.73278e+08 1782.48 -4.69634e+13 7.70917e+07 -1101.28 3.72944e+13 3.94992e+07 14307.8 ENERGY: 122600 7225.0295 13036.1413 5879.9516 90.6700 -31448.8107 99999999.9999 0.0000 0.0000 8363.9614 99999999.9999 298.6332 99999999.9999 99999999.9999 301.1006 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122650 3.34269e+13 -2.73278e+08 1939.23 -4.69634e+13 7.70913e+07 -1557.85 3.72944e+13 3.94984e+07 14757.7 GPRESSURE: 122650 3.34269e+13 -2.73278e+08 1942.91 -4.69634e+13 7.70914e+07 -1527.71 3.72944e+13 3.94985e+07 14738.7 PRESSAVG: 122650 3.34269e+13 -2.73278e+08 1849.35 -4.69634e+13 7.70916e+07 -1336.36 3.72944e+13 3.94991e+07 14501.4 GPRESSAVG: 122650 3.34269e+13 -2.73278e+08 1853.81 -4.69634e+13 7.70916e+07 -1333.07 3.72944e+13 3.94991e+07 14497.7 ENERGY: 122650 7201.8822 13018.9426 5816.7612 96.8049 -31444.6750 99999999.9999 0.0000 0.0000 8516.1907 99999999.9999 304.0685 99999999.9999 99999999.9999 301.0705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122700 3.34269e+13 -2.73278e+08 1841.15 -4.69634e+13 7.70915e+07 -1331.96 3.72944e+13 3.94994e+07 15003.7 GPRESSURE: 122700 3.34269e+13 -2.73278e+08 1845.47 -4.69634e+13 7.70915e+07 -1328.25 3.72944e+13 3.94994e+07 15046.9 PRESSAVG: 122700 3.34269e+13 -2.73279e+08 1823.31 -4.69634e+13 7.70916e+07 -1245.68 3.72944e+13 3.94991e+07 14331.8 GPRESSAVG: 122700 3.34269e+13 -2.73279e+08 1820.32 -4.69634e+13 7.70916e+07 -1246.17 3.72944e+13 3.94991e+07 14326.9 ENERGY: 122700 7236.3684 13005.2085 5877.2718 89.4729 -31404.1210 99999999.9999 0.0000 0.0000 8354.7367 99999999.9999 298.3039 99999999.9999 99999999.9999 299.5236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122750 3.34269e+13 -2.73279e+08 1939.92 -4.69634e+13 7.70914e+07 -1215.18 3.72944e+13 3.95005e+07 14482.6 GPRESSURE: 122750 3.34269e+13 -2.73279e+08 1919.18 -4.69634e+13 7.70913e+07 -1339 3.72944e+13 3.95006e+07 14474.9 PRESSAVG: 122750 3.34269e+13 -2.73279e+08 1737.29 -4.69634e+13 7.70916e+07 -1332.34 3.72944e+13 3.94992e+07 14123.7 GPRESSAVG: 122750 3.34269e+13 -2.73279e+08 1740.4 -4.69634e+13 7.70916e+07 -1337.31 3.72944e+13 3.94992e+07 14124.1 ENERGY: 122750 7162.7775 13020.8258 5827.0182 97.4465 -31454.9123 99999999.9999 0.0000 0.0000 8468.7048 99999999.9999 302.3731 99999999.9999 99999999.9999 299.8339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122800 3.34269e+13 -2.73278e+08 1900.14 -4.69634e+13 7.70905e+07 -1401.67 3.72944e+13 3.95003e+07 14290.1 GPRESSURE: 122800 3.34269e+13 -2.73278e+08 1852.89 -4.69634e+13 7.70906e+07 -1389.25 3.72944e+13 3.95004e+07 14307.4 PRESSAVG: 122800 3.34269e+13 -2.73279e+08 2025.6 -4.69634e+13 7.70912e+07 -1323.47 3.72944e+13 3.94999e+07 14235.7 GPRESSAVG: 122800 3.34269e+13 -2.73279e+08 2025.36 -4.69634e+13 7.70912e+07 -1328.14 3.72944e+13 3.94999e+07 14230.8 ENERGY: 122800 7190.9218 13110.9514 5867.8052 79.5589 -31416.2939 99999999.9999 0.0000 0.0000 8359.7462 99999999.9999 298.4827 99999999.9999 99999999.9999 301.1771 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122850 3.34269e+13 -2.73278e+08 1925.62 -4.69634e+13 7.70915e+07 -1688.66 3.72944e+13 3.95006e+07 13153.1 GPRESSURE: 122850 3.34269e+13 -2.73278e+08 1892.06 -4.69634e+13 7.70914e+07 -1621.05 3.72944e+13 3.95006e+07 13202.7 PRESSAVG: 122850 3.34269e+13 -2.73278e+08 1991.35 -4.69634e+13 7.70913e+07 -1531.02 3.72944e+13 3.9499e+07 14375.4 GPRESSAVG: 122850 3.34269e+13 -2.73278e+08 1989.97 -4.69634e+13 7.70913e+07 -1524.99 3.72944e+13 3.9499e+07 14374 ENERGY: 122850 7217.5330 12947.3113 5859.4633 88.0601 -31420.7445 99999999.9999 0.0000 0.0000 8440.1147 99999999.9999 301.3523 99999999.9999 99999999.9999 301.2785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122900 3.34269e+13 -2.73278e+08 2091.47 -4.69634e+13 7.70908e+07 -1279.83 3.72944e+13 3.94997e+07 15073.9 GPRESSURE: 122900 3.34269e+13 -2.73278e+08 2095.42 -4.69634e+13 7.70907e+07 -1346.09 3.72944e+13 3.94996e+07 15065.2 PRESSAVG: 122900 3.34269e+13 -2.73278e+08 1521.9 -4.69634e+13 7.70915e+07 -1054.83 3.72944e+13 3.94996e+07 14183.5 GPRESSAVG: 122900 3.34269e+13 -2.73278e+08 1525.06 -4.69634e+13 7.70915e+07 -1059 3.72944e+13 3.94996e+07 14182.9 ENERGY: 122900 7216.7445 13010.0204 5877.1695 94.2030 -31449.0089 99999999.9999 0.0000 0.0000 8349.8261 99999999.9999 298.1285 99999999.9999 99999999.9999 299.6390 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 122950 3.34269e+13 -2.73278e+08 1984.14 -4.69634e+13 7.70916e+07 -467.901 3.72944e+13 3.94991e+07 14069.8 GPRESSURE: 122950 3.34269e+13 -2.73278e+08 1985.07 -4.69634e+13 7.70917e+07 -489.397 3.72944e+13 3.9499e+07 14023.6 PRESSAVG: 122950 3.34269e+13 -2.73279e+08 2108.68 -4.69634e+13 7.70916e+07 -1181.15 3.72944e+13 3.94994e+07 14334.8 GPRESSAVG: 122950 3.34269e+13 -2.73279e+08 2106.7 -4.69634e+13 7.70916e+07 -1181.45 3.72944e+13 3.94994e+07 14325 ENERGY: 122950 7187.7691 12953.6504 5875.9317 98.0761 -31415.7988 99999999.9999 0.0000 0.0000 8488.3769 99999999.9999 303.0755 99999999.9999 99999999.9999 300.1761 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123000 3.34269e+13 -2.73279e+08 1928.23 -4.69634e+13 7.70908e+07 -812.181 3.72944e+13 3.94985e+07 14877 GPRESSURE: 123000 3.34269e+13 -2.73279e+08 1946.75 -4.69634e+13 7.70908e+07 -768.357 3.72944e+13 3.94985e+07 14909.7 PRESSAVG: 123000 3.34269e+13 -2.73279e+08 1745.3 -4.69634e+13 7.70913e+07 -1132.09 3.72944e+13 3.94995e+07 14314.5 GPRESSAVG: 123000 3.34269e+13 -2.73279e+08 1742.7 -4.69634e+13 7.70913e+07 -1129.81 3.72944e+13 3.94995e+07 14313.2 TIMING: 123000 CPU: 4136.31, 0.0332448/step Wall: 4136.31, 0.0332448/step, 1.18204 hours remaining, 71587 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123000 7167.4016 13058.9352 5907.1226 103.6418 -31424.4345 99999999.9999 0.0000 0.0000 8437.2289 99999999.9999 301.2492 99999999.9999 99999999.9999 301.0605 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123050 3.34269e+13 -2.73278e+08 2040.22 -4.69634e+13 7.70916e+07 -1520.02 3.72944e+13 3.94993e+07 14775 GPRESSURE: 123050 3.34269e+13 -2.73278e+08 2032.84 -4.69634e+13 7.70915e+07 -1614.01 3.72944e+13 3.94993e+07 14804.3 PRESSAVG: 123050 3.34269e+13 -2.73279e+08 1898.47 -4.69634e+13 7.70917e+07 -1033.66 3.72944e+13 3.94992e+07 14119.7 GPRESSAVG: 123050 3.34269e+13 -2.73279e+08 1901.56 -4.69634e+13 7.70916e+07 -1031.68 3.72944e+13 3.94992e+07 14119.7 ENERGY: 123050 7219.3916 12954.5767 5887.4586 97.2590 -31451.5434 99999999.9999 0.0000 0.0000 8514.4363 99999999.9999 304.0059 99999999.9999 99999999.9999 302.7619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123100 3.34269e+13 -2.73279e+08 2194.43 -4.69634e+13 7.70921e+07 -1153.07 3.72944e+13 3.94991e+07 13715.7 GPRESSURE: 123100 3.34269e+13 -2.73279e+08 2177.01 -4.69634e+13 7.70921e+07 -1206.19 3.72944e+13 3.94989e+07 13692.6 PRESSAVG: 123100 3.34269e+13 -2.73278e+08 1702.84 -4.69634e+13 7.70919e+07 -1185.71 3.72944e+13 3.94993e+07 14417.4 GPRESSAVG: 123100 3.34269e+13 -2.73278e+08 1701.31 -4.69634e+13 7.70919e+07 -1195.22 3.72944e+13 3.94993e+07 14412.8 ENERGY: 123100 7225.2561 13034.7059 5893.6614 94.3403 -31421.9266 99999999.9999 0.0000 0.0000 8438.8710 99999999.9999 301.3079 99999999.9999 99999999.9999 302.3978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123150 3.34269e+13 -2.73278e+08 2491.85 -4.69634e+13 7.70914e+07 -1599.51 3.72944e+13 3.94982e+07 14033.5 GPRESSURE: 123150 3.34269e+13 -2.73278e+08 2496.2 -4.69634e+13 7.70913e+07 -1519.91 3.72944e+13 3.94981e+07 14102.4 PRESSAVG: 123150 3.34269e+13 -2.73279e+08 1925.69 -4.69634e+13 7.70911e+07 -1423.94 3.72944e+13 3.94995e+07 14182.8 GPRESSAVG: 123150 3.34269e+13 -2.73279e+08 1928.79 -4.69634e+13 7.70911e+07 -1421.82 3.72944e+13 3.94995e+07 14176.2 ENERGY: 123150 7209.5972 13090.3569 5870.5097 96.0799 -31438.7525 99999999.9999 0.0000 0.0000 8474.6350 99999999.9999 302.5848 99999999.9999 99999999.9999 303.3746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123200 3.34269e+13 -2.73278e+08 2018.01 -4.69634e+13 7.70922e+07 -2523.49 3.72944e+13 3.95003e+07 14043.5 GPRESSURE: 123200 3.34269e+13 -2.73278e+08 2037.37 -4.69634e+13 7.70923e+07 -2511.07 3.72944e+13 3.95003e+07 14001 PRESSAVG: 123200 3.34269e+13 -2.73279e+08 1977.35 -4.69634e+13 7.70916e+07 -1682.05 3.72944e+13 3.94988e+07 14312.2 GPRESSAVG: 123200 3.34269e+13 -2.73279e+08 1975.08 -4.69634e+13 7.70916e+07 -1677.79 3.72944e+13 3.94988e+07 14310.3 ENERGY: 123200 7135.1499 13039.3934 5838.5463 96.4013 -31414.8823 99999999.9999 0.0000 0.0000 8621.4651 99999999.9999 307.8273 99999999.9999 99999999.9999 303.3822 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123250 3.34269e+13 -2.73279e+08 888.113 -4.69634e+13 7.70921e+07 -1103.98 3.72944e+13 3.94982e+07 15062.1 GPRESSURE: 123250 3.34269e+13 -2.73279e+08 900.795 -4.69634e+13 7.70921e+07 -1057.51 3.72944e+13 3.9498e+07 15093.8 PRESSAVG: 123250 3.34269e+13 -2.73279e+08 1837.23 -4.69634e+13 7.70917e+07 -1074.73 3.72944e+13 3.94996e+07 14392.3 GPRESSAVG: 123250 3.34269e+13 -2.73279e+08 1837.34 -4.69634e+13 7.70917e+07 -1077.59 3.72944e+13 3.94996e+07 14388.8 ENERGY: 123250 7183.5040 13194.2280 5826.4525 85.2105 -31449.0851 99999999.9999 0.0000 0.0000 8476.3010 99999999.9999 302.6443 99999999.9999 99999999.9999 303.4546 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123300 3.34269e+13 -2.73278e+08 1544.99 -4.69634e+13 7.70925e+07 -1273.88 3.72944e+13 3.94993e+07 12927.4 GPRESSURE: 123300 3.34269e+13 -2.73278e+08 1513.36 -4.69634e+13 7.70925e+07 -1310.01 3.72944e+13 3.94994e+07 12962.3 PRESSAVG: 123300 3.34269e+13 -2.73278e+08 1923.69 -4.69634e+13 7.70915e+07 -1040.56 3.72944e+13 3.94991e+07 14239 GPRESSAVG: 123300 3.34269e+13 -2.73278e+08 1923 -4.69634e+13 7.70915e+07 -1039.66 3.72944e+13 3.94991e+07 14233.4 ENERGY: 123300 7201.7408 13109.0313 5880.6830 87.7373 -31419.6080 99999999.9999 0.0000 0.0000 8480.2272 99999999.9999 302.7845 99999999.9999 99999999.9999 304.4474 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123350 3.34269e+13 -2.73278e+08 2201.89 -4.69634e+13 7.70913e+07 -1158.29 3.72944e+13 3.94987e+07 14356.3 GPRESSURE: 123350 3.34269e+13 -2.73278e+08 2222.99 -4.69634e+13 7.70913e+07 -1214.17 3.72944e+13 3.94987e+07 14284.1 PRESSAVG: 123350 3.34269e+13 -2.73278e+08 1899.2 -4.69634e+13 7.70917e+07 -1232.74 3.72944e+13 3.94992e+07 14021.8 GPRESSAVG: 123350 3.34269e+13 -2.73278e+08 1900.95 -4.69634e+13 7.70917e+07 -1236.54 3.72944e+13 3.94992e+07 14017 ENERGY: 123350 7276.2123 13100.3003 5858.5618 92.2226 -31452.7204 99999999.9999 0.0000 0.0000 8577.5901 99999999.9999 306.2608 99999999.9999 99999999.9999 305.0830 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123400 3.34269e+13 -2.73278e+08 2008.08 -4.69634e+13 7.70908e+07 -582.969 3.72944e+13 3.94992e+07 14599.8 GPRESSURE: 123400 3.34269e+13 -2.73278e+08 1994.83 -4.69634e+13 7.70908e+07 -524.059 3.72944e+13 3.94992e+07 14645.8 PRESSAVG: 123400 3.34269e+13 -2.73278e+08 2049.28 -4.69634e+13 7.70915e+07 -1477.73 3.72944e+13 3.94992e+07 14573.6 GPRESSAVG: 123400 3.34269e+13 -2.73278e+08 2047.8 -4.69634e+13 7.70915e+07 -1472.82 3.72944e+13 3.94992e+07 14566.1 ENERGY: 123400 7252.3114 13148.9174 5869.9874 106.9328 -31438.3374 99999999.9999 0.0000 0.0000 8600.4518 99999999.9999 307.0771 99999999.9999 99999999.9999 305.6010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123450 3.34269e+13 -2.73279e+08 2418.83 -4.69634e+13 7.70914e+07 -1967.26 3.72944e+13 3.95003e+07 13930.5 GPRESSURE: 123450 3.34269e+13 -2.73279e+08 2322.37 -4.69634e+13 7.70915e+07 -1894.71 3.72944e+13 3.95002e+07 13884.5 PRESSAVG: 123450 3.34269e+13 -2.73279e+08 1825.06 -4.69634e+13 7.70917e+07 -1367.6 3.72944e+13 3.94991e+07 14208.7 GPRESSAVG: 123450 3.34269e+13 -2.73279e+08 1828.59 -4.69634e+13 7.70917e+07 -1365.44 3.72944e+13 3.94991e+07 14208.2 ENERGY: 123450 7247.9744 13179.6525 5893.7892 92.8119 -31440.9231 99999999.9999 0.0000 0.0000 8549.9431 99999999.9999 305.2737 99999999.9999 99999999.9999 307.9115 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123500 3.34269e+13 -2.73279e+08 1369.41 -4.69634e+13 7.7091e+07 -1777.56 3.72944e+13 3.9498e+07 14849 GPRESSURE: 123500 3.34269e+13 -2.73279e+08 1405.22 -4.69634e+13 7.7091e+07 -1751.74 3.72944e+13 3.9498e+07 14882.7 PRESSAVG: 123500 3.34269e+13 -2.73278e+08 1825.72 -4.69634e+13 7.70914e+07 -1441.53 3.72944e+13 3.94994e+07 14581.5 GPRESSAVG: 123500 3.34269e+13 -2.73278e+08 1825.54 -4.69634e+13 7.70914e+07 -1446.27 3.72944e+13 3.94994e+07 14577.5 TIMING: 123500 CPU: 4152.97, 0.0333264/step Wall: 4152.97, 0.0333264/step, 1.18031 hours remaining, 71476 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123500 7208.1107 13165.6275 5884.6253 93.0484 -31391.3115 99999999.9999 0.0000 0.0000 8547.3643 99999999.9999 305.1816 99999999.9999 99999999.9999 306.8149 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123550 3.34269e+13 -2.73279e+08 1905.55 -4.69634e+13 7.70924e+07 -1570.71 3.72944e+13 3.95e+07 13342.8 GPRESSURE: 123550 3.34269e+13 -2.73279e+08 1878.4 -4.69634e+13 7.70925e+07 -1641.36 3.72944e+13 3.95001e+07 13311.1 PRESSAVG: 123550 3.34269e+13 -2.73279e+08 2061.44 -4.69634e+13 7.70915e+07 -1337.01 3.72944e+13 3.94996e+07 14012.9 GPRESSAVG: 123550 3.34269e+13 -2.73279e+08 2058.95 -4.69634e+13 7.70915e+07 -1335.07 3.72944e+13 3.94996e+07 14009.7 ENERGY: 123550 7245.0587 13161.3744 5858.4715 90.4422 -31403.8126 99999999.9999 0.0000 0.0000 8603.8409 99999999.9999 307.1981 99999999.9999 99999999.9999 306.1163 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123600 3.34269e+13 -2.73279e+08 2307.75 -4.69634e+13 7.70925e+07 -1354.94 3.72944e+13 3.94987e+07 14403.1 GPRESSURE: 123600 3.34269e+13 -2.73279e+08 2295.13 -4.69634e+13 7.70925e+07 -1314.86 3.72944e+13 3.94987e+07 14398.7 PRESSAVG: 123600 3.34269e+13 -2.73278e+08 1801.93 -4.69634e+13 7.7092e+07 -1471.16 3.72944e+13 3.9499e+07 14346.6 GPRESSAVG: 123600 3.34269e+13 -2.73278e+08 1806.02 -4.69634e+13 7.7092e+07 -1469.42 3.72944e+13 3.9499e+07 14342.4 ENERGY: 123600 7200.3662 13259.7658 5863.5141 80.0710 -31454.2738 99999999.9999 0.0000 0.0000 8579.5031 99999999.9999 306.3291 99999999.9999 99999999.9999 307.0937 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123650 3.34269e+13 -2.7328e+08 2331.24 -4.69634e+13 7.70925e+07 -1420.88 3.72944e+13 3.95001e+07 14689.7 GPRESSURE: 123650 3.34269e+13 -2.7328e+08 2394.98 -4.69634e+13 7.70925e+07 -1384.77 3.72944e+13 3.95001e+07 14634.8 PRESSAVG: 123650 3.34269e+13 -2.73279e+08 2136.57 -4.69634e+13 7.70915e+07 -1231.63 3.72944e+13 3.94999e+07 14262.2 GPRESSAVG: 123650 3.34269e+13 -2.73279e+08 2132.84 -4.69634e+13 7.70915e+07 -1234.23 3.72944e+13 3.94999e+07 14258 ENERGY: 123650 7206.8307 13043.4494 5897.6427 86.6490 -31412.1351 99999999.9999 0.0000 0.0000 8548.8755 99999999.9999 305.2355 99999999.9999 99999999.9999 305.3949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123700 3.34269e+13 -2.73279e+08 1786.21 -4.69634e+13 7.70914e+07 -655.773 3.72944e+13 3.94984e+07 13090.2 GPRESSURE: 123700 3.34269e+13 -2.73279e+08 1824.34 -4.69634e+13 7.70914e+07 -722.056 3.72944e+13 3.94984e+07 13093 PRESSAVG: 123700 3.34269e+13 -2.73279e+08 2040.19 -4.69634e+13 7.70915e+07 -1140.36 3.72944e+13 3.94991e+07 13968.7 GPRESSAVG: 123700 3.34269e+13 -2.73279e+08 2046.47 -4.69634e+13 7.70915e+07 -1140.79 3.72944e+13 3.94991e+07 13964.8 ENERGY: 123700 7216.4566 13044.7124 5851.3278 82.0774 -31443.7290 99999999.9999 0.0000 0.0000 8566.2783 99999999.9999 305.8569 99999999.9999 99999999.9999 303.7385 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123750 3.34269e+13 -2.73278e+08 1945.51 -4.69634e+13 7.70913e+07 -1387.04 3.72944e+13 3.94993e+07 14328.9 GPRESSURE: 123750 3.34269e+13 -2.73278e+08 1912.31 -4.69634e+13 7.70913e+07 -1437.32 3.72944e+13 3.94993e+07 14290.2 PRESSAVG: 123750 3.34269e+13 -2.73278e+08 1945.72 -4.69634e+13 7.70914e+07 -1308.42 3.72944e+13 3.95001e+07 14558.4 GPRESSAVG: 123750 3.34269e+13 -2.73278e+08 1947.47 -4.69634e+13 7.70914e+07 -1310.18 3.72944e+13 3.95001e+07 14557.8 ENERGY: 123750 7212.8598 13037.7235 5851.3165 93.6178 -31434.1144 99999999.9999 0.0000 0.0000 8560.2324 99999999.9999 305.6410 99999999.9999 99999999.9999 302.8316 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123800 3.34269e+13 -2.7328e+08 2096.99 -4.69634e+13 7.70923e+07 -1367.46 3.72944e+13 3.94994e+07 15425.8 GPRESSURE: 123800 3.34269e+13 -2.7328e+08 2079.14 -4.69634e+13 7.70924e+07 -1331.87 3.72944e+13 3.94995e+07 15384.1 PRESSAVG: 123800 3.34269e+13 -2.73279e+08 1764.73 -4.69634e+13 7.70917e+07 -1057.49 3.72944e+13 3.94993e+07 14338.1 GPRESSAVG: 123800 3.34269e+13 -2.73279e+08 1761.47 -4.69634e+13 7.70917e+07 -1058.45 3.72944e+13 3.94993e+07 14333.6 ENERGY: 123800 7175.3363 13047.1473 5837.0203 89.6952 -31406.7730 99999999.9999 0.0000 0.0000 8593.5408 99999999.9999 306.8303 99999999.9999 99999999.9999 302.8073 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123850 3.34269e+13 -2.73279e+08 2123.86 -4.69634e+13 7.70924e+07 -1203.39 3.72944e+13 3.94978e+07 13618.5 GPRESSURE: 123850 3.34269e+13 -2.73279e+08 2137.87 -4.69634e+13 7.70923e+07 -1241.74 3.72944e+13 3.94977e+07 13660.5 PRESSAVG: 123850 3.34269e+13 -2.73279e+08 2074.23 -4.69634e+13 7.70912e+07 -1403.07 3.72944e+13 3.94996e+07 14647.6 GPRESSAVG: 123850 3.34269e+13 -2.73279e+08 2076.25 -4.69634e+13 7.70912e+07 -1404.41 3.72944e+13 3.94996e+07 14645.4 ENERGY: 123850 7200.5471 13074.0310 5860.1532 90.0818 -31449.5589 99999999.9999 0.0000 0.0000 8541.8341 99999999.9999 304.9841 99999999.9999 99999999.9999 304.8794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123900 3.34269e+13 -2.73279e+08 1821.26 -4.69634e+13 7.70919e+07 -1516.23 3.72944e+13 3.95006e+07 13686.6 GPRESSURE: 123900 3.34269e+13 -2.73279e+08 1767.54 -4.69634e+13 7.70919e+07 -1575.6 3.72944e+13 3.95005e+07 13692.7 PRESSAVG: 123900 3.34269e+13 -2.73278e+08 1965.18 -4.69634e+13 7.70916e+07 -1310.62 3.72944e+13 3.94994e+07 14063.2 GPRESSAVG: 123900 3.34269e+13 -2.73278e+08 1961.67 -4.69634e+13 7.70916e+07 -1309.37 3.72944e+13 3.94994e+07 14059.6 ENERGY: 123900 7194.0944 13040.9264 5908.3388 98.3046 -31428.4341 99999999.9999 0.0000 0.0000 8463.1204 99999999.9999 302.1737 99999999.9999 99999999.9999 303.1802 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 123950 3.34269e+13 -2.73279e+08 1929.73 -4.69634e+13 7.70912e+07 -1737.64 3.72944e+13 3.94989e+07 14950.5 GPRESSURE: 123950 3.34269e+13 -2.73279e+08 1961.96 -4.69634e+13 7.70913e+07 -1719.21 3.72944e+13 3.94988e+07 14909.2 PRESSAVG: 123950 3.34269e+13 -2.73279e+08 1791.49 -4.69634e+13 7.70914e+07 -1258.76 3.72944e+13 3.94994e+07 14219.3 GPRESSAVG: 123950 3.34269e+13 -2.73279e+08 1794.2 -4.69634e+13 7.70914e+07 -1257.6 3.72944e+13 3.94994e+07 14214.7 ENERGY: 123950 7234.0596 13109.1637 5873.0752 95.5683 -31459.8625 99999999.9999 0.0000 0.0000 8420.5736 99999999.9999 300.6546 99999999.9999 99999999.9999 302.4366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124000 3.34269e+13 -2.73279e+08 2099.15 -4.69634e+13 7.70919e+07 -1144.54 3.72944e+13 3.94994e+07 13638.2 GPRESSURE: 124000 3.34269e+13 -2.73279e+08 2142.94 -4.69634e+13 7.7092e+07 -1188.58 3.72944e+13 3.94995e+07 13596.2 PRESSAVG: 124000 3.34269e+13 -2.73279e+08 1636.85 -4.69634e+13 7.70917e+07 -1264.05 3.72944e+13 3.94996e+07 14461.1 GPRESSAVG: 124000 3.34269e+13 -2.73279e+08 1641.11 -4.69634e+13 7.70917e+07 -1262.83 3.72944e+13 3.94996e+07 14457.4 TIMING: 124000 CPU: 4169.9, 0.0338547/step Wall: 4169.9, 0.0338547/step, 1.19432 hours remaining, 71505 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124000 7223.6368 13078.0892 5883.8027 89.6967 -31399.0061 99999999.9999 0.0000 0.0000 8376.8189 99999999.9999 299.0923 99999999.9999 99999999.9999 302.4669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 PRESSURE: 124050 3.34269e+13 -2.73278e+08 1603.45 -4.69634e+13 7.70917e+07 -1701.15 3.72944e+13 3.94988e+07 14222.9 GPRESSURE: 124050 3.34269e+13 -2.73278e+08 1570.1 -4.69634e+13 7.70916e+07 -1782.56 3.72944e+13 3.94987e+07 14268.5 PRESSAVG: 124050 3.34269e+13 -2.73279e+08 2045.54 -4.69634e+13 7.70916e+07 -1270.91 3.72944e+13 3.94991e+07 14213.4 GPRESSAVG: 124050 3.34269e+13 -2.73279e+08 2037.99 -4.69634e+13 7.70916e+07 -1272.21 3.72944e+13 3.94991e+07 14209.5 ENERGY: 124050 7236.2264 12987.9154 5848.4968 86.2934 -31397.7903 99999999.9999 0.0000 0.0000 8561.3255 99999999.9999 305.6801 99999999.9999 99999999.9999 302.2619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124100 3.34269e+13 -2.73278e+08 1800.68 -4.69634e+13 7.70906e+07 -1171.15 3.72944e+13 3.94996e+07 13255 GPRESSURE: 124100 3.34269e+13 -2.73278e+08 1818.87 -4.69634e+13 7.70907e+07 -1221.28 3.72944e+13 3.94996e+07 13278.1 PRESSAVG: 124100 3.34269e+13 -2.73278e+08 1832.77 -4.69634e+13 7.70917e+07 -1354.8 3.72944e+13 3.94993e+07 14290.2 GPRESSAVG: 124100 3.34269e+13 -2.73278e+08 1834.92 -4.69634e+13 7.70917e+07 -1354.81 3.72944e+13 3.94993e+07 14289.2 ENERGY: 124100 7286.5619 13029.3601 5873.9658 93.2114 -31453.2057 99999999.9999 0.0000 0.0000 8519.5704 99999999.9999 304.1892 99999999.9999 99999999.9999 304.0570 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124150 3.34269e+13 -2.73279e+08 1193.64 -4.69634e+13 7.70914e+07 -1911.41 3.72944e+13 3.94994e+07 14348.2 GPRESSURE: 124150 3.34269e+13 -2.73279e+08 1195.11 -4.69634e+13 7.70914e+07 -1917.07 3.72944e+13 3.94996e+07 14367.1 PRESSAVG: 124150 3.34269e+13 -2.73278e+08 1823.41 -4.69634e+13 7.70915e+07 -1281.85 3.72944e+13 3.9499e+07 14589.7 GPRESSAVG: 124150 3.34269e+13 -2.73278e+08 1827.83 -4.69634e+13 7.70915e+07 -1278.69 3.72944e+13 3.9499e+07 14584.4 ENERGY: 124150 7262.8465 13034.8816 5844.5026 93.4601 -31445.8552 99999999.9999 0.0000 0.0000 8521.9775 99999999.9999 304.2752 99999999.9999 99999999.9999 303.1261 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124200 3.34269e+13 -2.73278e+08 2294.54 -4.69634e+13 7.70912e+07 -828.738 3.72944e+13 3.94977e+07 14838 GPRESSURE: 124200 3.34269e+13 -2.73278e+08 2177.68 -4.69634e+13 7.70912e+07 -862.293 3.72944e+13 3.94976e+07 14809.6 PRESSAVG: 124200 3.34269e+13 -2.73279e+08 1659.44 -4.69634e+13 7.70917e+07 -1059.04 3.72944e+13 3.9499e+07 14001.5 GPRESSAVG: 124200 3.34269e+13 -2.73279e+08 1652.41 -4.69634e+13 7.70917e+07 -1057.93 3.72944e+13 3.9499e+07 14001.5 ENERGY: 124200 7227.3462 13169.4361 5821.2939 96.7942 -31409.4275 99999999.9999 0.0000 0.0000 8465.3065 99999999.9999 302.2517 99999999.9999 99999999.9999 304.0470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124250 3.34269e+13 -2.73279e+08 1645.07 -4.69634e+13 7.70923e+07 -1235.33 3.72944e+13 3.94997e+07 14233.4 GPRESSURE: 124250 3.34269e+13 -2.73279e+08 1682.35 -4.69634e+13 7.70923e+07 -1249.99 3.72944e+13 3.94999e+07 14218.6 PRESSAVG: 124250 3.34269e+13 -2.73279e+08 2038.51 -4.69634e+13 7.70915e+07 -1144.55 3.72944e+13 3.94989e+07 14310.2 GPRESSAVG: 124250 3.34269e+13 -2.73279e+08 2033.46 -4.69634e+13 7.70915e+07 -1144.8 3.72944e+13 3.94989e+07 14302.5 ENERGY: 124250 7176.4991 13073.6309 5827.1516 83.3962 -31398.1985 99999999.9999 0.0000 0.0000 8572.4974 99999999.9999 306.0790 99999999.9999 99999999.9999 303.3583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124300 3.34269e+13 -2.73279e+08 1964.46 -4.69634e+13 7.70912e+07 -1124.68 3.72944e+13 3.94986e+07 14009.4 GPRESSURE: 124300 3.34269e+13 -2.73279e+08 2000.02 -4.69634e+13 7.70912e+07 -1152.12 3.72944e+13 3.94986e+07 14010.5 PRESSAVG: 124300 3.34269e+13 -2.73278e+08 1738.68 -4.69634e+13 7.70912e+07 -1263.87 3.72944e+13 3.94994e+07 14340 GPRESSAVG: 124300 3.34269e+13 -2.73278e+08 1746 -4.69634e+13 7.70912e+07 -1266.69 3.72944e+13 3.94994e+07 14340.8 ENERGY: 124300 7219.7301 13153.2298 5876.1897 92.7129 -31423.7284 99999999.9999 0.0000 0.0000 8372.3409 99999999.9999 298.9324 99999999.9999 99999999.9999 304.1025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124350 3.34269e+13 -2.73279e+08 2258.91 -4.69634e+13 7.70921e+07 -1732.88 3.72944e+13 3.95007e+07 14657.5 GPRESSURE: 124350 3.34269e+13 -2.73279e+08 2206.35 -4.69634e+13 7.70921e+07 -1736.98 3.72944e+13 3.95007e+07 14682.7 PRESSAVG: 124350 3.34269e+13 -2.73278e+08 1726.75 -4.69634e+13 7.70916e+07 -1392.53 3.72944e+13 3.94991e+07 14345.2 GPRESSAVG: 124350 3.34269e+13 -2.73278e+08 1724.56 -4.69634e+13 7.70916e+07 -1392.17 3.72944e+13 3.94991e+07 14338.8 ENERGY: 124350 7169.0381 13035.6660 5893.3228 91.7140 -31452.2089 99999999.9999 0.0000 0.0000 8549.9996 99999999.9999 305.2757 99999999.9999 99999999.9999 303.4907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4209.28 LOAD: AVG 3.00754 MAX 3.20094 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.975537 LDB: TIME 4209.29 LOAD: AVG 3.00754 MAX 3.064 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.975537 PRESSURE: 124400 3.34269e+13 -2.73278e+08 2327.79 -4.69634e+13 7.70918e+07 -1151.62 3.72944e+13 3.94993e+07 13805.8 GPRESSURE: 124400 3.34269e+13 -2.73278e+08 2349.52 -4.69634e+13 7.70918e+07 -1210.26 3.72944e+13 3.94992e+07 13770.8 PRESSAVG: 124400 3.34269e+13 -2.73279e+08 2119.8 -4.69634e+13 7.70917e+07 -1474.6 3.72944e+13 3.95e+07 14248.3 GPRESSAVG: 124400 3.34269e+13 -2.73279e+08 2119.03 -4.69634e+13 7.70917e+07 -1476.45 3.72944e+13 3.95e+07 14247.1 ENERGY: 124400 7223.0706 13099.2401 5860.4581 92.0272 -31401.1321 99999999.9999 0.0000 0.0000 8496.1067 99999999.9999 303.3515 99999999.9999 99999999.9999 303.9882 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124450 3.34269e+13 -2.73278e+08 1724.9 -4.69634e+13 7.70915e+07 -1458.56 3.72944e+13 3.94993e+07 14632.6 GPRESSURE: 124450 3.34269e+13 -2.73278e+08 1735.35 -4.69634e+13 7.70915e+07 -1383.96 3.72944e+13 3.94993e+07 14612.1 PRESSAVG: 124450 3.34269e+13 -2.73279e+08 1971.47 -4.69634e+13 7.70921e+07 -927.556 3.72944e+13 3.94992e+07 14037.8 GPRESSAVG: 124450 3.34269e+13 -2.73279e+08 1969.09 -4.69634e+13 7.70921e+07 -923.912 3.72944e+13 3.94992e+07 14031.3 ENERGY: 124450 7240.9993 13107.5676 5868.0599 88.4139 -31456.0665 99999999.9999 0.0000 0.0000 8430.2235 99999999.9999 300.9991 99999999.9999 99999999.9999 303.0211 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124500 3.34269e+13 -2.73278e+08 2206.05 -4.69634e+13 7.70914e+07 -1209.2 3.72944e+13 3.94988e+07 13070.9 GPRESSURE: 124500 3.34269e+13 -2.73278e+08 2178.86 -4.69634e+13 7.70914e+07 -1237.05 3.72944e+13 3.94987e+07 13100.7 PRESSAVG: 124500 3.34269e+13 -2.73278e+08 2105.23 -4.69634e+13 7.70914e+07 -1426.55 3.72944e+13 3.94991e+07 14561 GPRESSAVG: 124500 3.34269e+13 -2.73278e+08 2104.55 -4.69634e+13 7.70914e+07 -1427.09 3.72944e+13 3.94991e+07 14561.1 TIMING: 124500 CPU: 4186.66, 0.0335079/step Wall: 4186.66, 0.0335079/step, 1.17743 hours remaining, 71387 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124500 7204.0238 13021.1394 5810.9060 83.4627 -31434.8814 99999999.9999 0.0000 0.0000 8530.3027 99999999.9999 304.5724 99999999.9999 99999999.9999 302.3398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124550 3.34269e+13 -2.73278e+08 2285.27 -4.69634e+13 7.70908e+07 -1186.46 3.72944e+13 3.95e+07 15201.2 GPRESSURE: 124550 3.34269e+13 -2.73278e+08 2350.03 -4.69634e+13 7.70908e+07 -1261.33 3.72944e+13 3.95e+07 15203.3 PRESSAVG: 124550 3.34269e+13 -2.73278e+08 1814.06 -4.69634e+13 7.70914e+07 -1018 3.72944e+13 3.94998e+07 14122.7 GPRESSAVG: 124550 3.34269e+13 -2.73278e+08 1823.09 -4.69634e+13 7.70914e+07 -1017.6 3.72944e+13 3.94998e+07 14117.9 ENERGY: 124550 7235.8574 13039.9180 5837.4273 94.7505 -31429.4712 99999999.9999 0.0000 0.0000 8439.0612 99999999.9999 301.3147 99999999.9999 99999999.9999 303.4727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124600 3.34269e+13 -2.73279e+08 1901.78 -4.69634e+13 7.70911e+07 -972.326 3.72944e+13 3.94982e+07 13976.5 GPRESSURE: 124600 3.34269e+13 -2.73279e+08 1813.08 -4.69634e+13 7.7091e+07 -968.246 3.72944e+13 3.94984e+07 13948.9 PRESSAVG: 124600 3.34269e+13 -2.73279e+08 2165.09 -4.69634e+13 7.70914e+07 -1325.63 3.72944e+13 3.94994e+07 14124.7 GPRESSAVG: 124600 3.34269e+13 -2.73279e+08 2155.72 -4.69634e+13 7.70914e+07 -1324.62 3.72944e+13 3.94994e+07 14121.2 ENERGY: 124600 7175.6437 13067.4863 5803.6621 104.0463 -31458.7925 99999999.9999 0.0000 0.0000 8472.4912 99999999.9999 302.5083 99999999.9999 99999999.9999 301.6424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124650 3.34269e+13 -2.73279e+08 2114.5 -4.69634e+13 7.70909e+07 -1605.12 3.72944e+13 3.94986e+07 14505.4 GPRESSURE: 124650 3.34269e+13 -2.73279e+08 2102.84 -4.69634e+13 7.70908e+07 -1601.82 3.72944e+13 3.94987e+07 14526.8 PRESSAVG: 124650 3.34269e+13 -2.73279e+08 2068.48 -4.69634e+13 7.70913e+07 -1460.46 3.72944e+13 3.95e+07 14421.3 GPRESSAVG: 124650 3.34269e+13 -2.73279e+08 2069.26 -4.69634e+13 7.70913e+07 -1463.33 3.72944e+13 3.95e+07 14417.2 ENERGY: 124650 7227.6841 13071.9667 5817.0142 82.5941 -31426.9040 99999999.9999 0.0000 0.0000 8491.8105 99999999.9999 303.1981 99999999.9999 99999999.9999 300.4788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124700 3.34269e+13 -2.73279e+08 1649.51 -4.69634e+13 7.7091e+07 -563.866 3.72944e+13 3.94995e+07 15142 GPRESSURE: 124700 3.34269e+13 -2.73279e+08 1636.32 -4.69634e+13 7.7091e+07 -569.873 3.72944e+13 3.94994e+07 15180 PRESSAVG: 124700 3.34269e+13 -2.73279e+08 1610.55 -4.69634e+13 7.70917e+07 -1210.6 3.72944e+13 3.9499e+07 14170.1 GPRESSAVG: 124700 3.34269e+13 -2.73279e+08 1611.51 -4.69634e+13 7.70916e+07 -1210.55 3.72944e+13 3.9499e+07 14167.4 ENERGY: 124700 7173.9958 13034.9099 5842.2116 85.0044 -31444.0388 99999999.9999 0.0000 0.0000 8407.0652 99999999.9999 300.1722 99999999.9999 99999999.9999 300.4591 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124750 3.34269e+13 -2.73278e+08 1944.27 -4.69634e+13 7.70913e+07 -1227.17 3.72944e+13 3.94995e+07 14682.2 GPRESSURE: 124750 3.34269e+13 -2.73278e+08 1920.28 -4.69634e+13 7.70913e+07 -1236.32 3.72944e+13 3.94998e+07 14743.2 PRESSAVG: 124750 3.34269e+13 -2.73278e+08 1881.15 -4.69634e+13 7.70912e+07 -1356.15 3.72944e+13 3.94997e+07 14637.9 GPRESSAVG: 124750 3.34269e+13 -2.73278e+08 1879.85 -4.69634e+13 7.70912e+07 -1361.27 3.72944e+13 3.94997e+07 14635.6 ENERGY: 124750 7184.5262 13167.3745 5799.0618 90.0563 -31451.2658 99999999.9999 0.0000 0.0000 8440.0174 99999999.9999 301.3488 99999999.9999 99999999.9999 300.1194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124800 3.34269e+13 -2.73279e+08 2070.14 -4.69634e+13 7.70916e+07 -647.071 3.72944e+13 3.9499e+07 13686.9 GPRESSURE: 124800 3.34269e+13 -2.73278e+08 2075.58 -4.69634e+13 7.70915e+07 -617.221 3.72944e+13 3.94989e+07 13761.5 PRESSAVG: 124800 3.34269e+13 -2.73278e+08 1955.35 -4.69634e+13 7.70916e+07 -1114.83 3.72944e+13 3.94989e+07 14264.6 GPRESSAVG: 124800 3.34269e+13 -2.73278e+08 1954.72 -4.69634e+13 7.70916e+07 -1108.67 3.72944e+13 3.94989e+07 14260.6 ENERGY: 124800 7174.9494 13078.0849 5810.9744 100.8767 -31469.4184 99999999.9999 0.0000 0.0000 8500.7012 99999999.9999 303.5155 99999999.9999 99999999.9999 301.8400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124850 3.34269e+13 -2.73278e+08 2068.14 -4.69634e+13 7.70911e+07 -1253.73 3.72944e+13 3.94994e+07 13722.8 GPRESSURE: 124850 3.34269e+13 -2.73278e+08 1980.72 -4.69634e+13 7.70911e+07 -1337.56 3.72944e+13 3.94994e+07 13690.6 PRESSAVG: 124850 3.34269e+13 -2.73279e+08 2023.45 -4.69634e+13 7.70917e+07 -1118.88 3.72944e+13 3.94997e+07 14094.8 GPRESSAVG: 124850 3.34269e+13 -2.73279e+08 2016.64 -4.69634e+13 7.70916e+07 -1124.86 3.72944e+13 3.94997e+07 14090.6 ENERGY: 124850 7211.1165 13015.4078 5819.7729 105.4063 -31461.5949 99999999.9999 0.0000 0.0000 8422.2684 99999999.9999 300.7151 99999999.9999 99999999.9999 301.4695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124900 3.34269e+13 -2.73279e+08 1582.67 -4.69634e+13 7.70911e+07 -1328.3 3.72944e+13 3.94996e+07 13872.7 GPRESSURE: 124900 3.34269e+13 -2.73279e+08 1534.78 -4.69634e+13 7.70911e+07 -1353.6 3.72944e+13 3.94995e+07 13871.4 PRESSAVG: 124900 3.34269e+13 -2.73279e+08 2056.16 -4.69634e+13 7.70912e+07 -1458.2 3.72944e+13 3.94995e+07 14096.2 GPRESSAVG: 124900 3.34269e+13 -2.73279e+08 2057.41 -4.69634e+13 7.70912e+07 -1453.46 3.72944e+13 3.94995e+07 14091.8 ENERGY: 124900 7210.2000 13121.6130 5814.2787 99.8757 -31457.4084 99999999.9999 0.0000 0.0000 8385.9551 99999999.9999 299.4185 99999999.9999 99999999.9999 300.9557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 124950 3.34269e+13 -2.73279e+08 2144.97 -4.69634e+13 7.70916e+07 -1245.13 3.72944e+13 3.94995e+07 14974.9 GPRESSURE: 124950 3.34269e+13 -2.73279e+08 2218.79 -4.69634e+13 7.70915e+07 -1294.76 3.72944e+13 3.94995e+07 15068.7 PRESSAVG: 124950 3.34269e+13 -2.73278e+08 1782.19 -4.69634e+13 7.70917e+07 -1306.63 3.72944e+13 3.94992e+07 14277.9 GPRESSAVG: 124950 3.34269e+13 -2.73278e+08 1789.5 -4.69634e+13 7.70917e+07 -1309.59 3.72944e+13 3.94992e+07 14273.2 ENERGY: 124950 7275.5433 13073.2670 5791.5454 101.2842 -31423.1032 99999999.9999 0.0000 0.0000 8460.7179 99999999.9999 302.0879 99999999.9999 99999999.9999 300.8043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125000 3.34269e+13 -2.73279e+08 2371.57 -4.69634e+13 7.70914e+07 -1513.84 3.72944e+13 3.94982e+07 14399.8 GPRESSURE: 125000 3.34269e+13 -2.73279e+08 2262.51 -4.69634e+13 7.70913e+07 -1462.47 3.72944e+13 3.94983e+07 14379.6 PRESSAVG: 125000 3.34269e+13 -2.73278e+08 1830.12 -4.69634e+13 7.70916e+07 -1314.3 3.72944e+13 3.94991e+07 14390.8 GPRESSAVG: 125000 3.34269e+13 -2.73278e+08 1829.82 -4.69634e+13 7.70916e+07 -1310.14 3.72944e+13 3.94991e+07 14390.8 TIMING: 125000 CPU: 4203.6, 0.0338942/step Wall: 4203.6, 0.0338942/step, 1.1863 hours remaining, 71577 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125000 7198.1839 13133.2645 5810.2600 93.9485 -31415.6877 99999999.9999 0.0000 0.0000 8373.5007 99999999.9999 298.9738 99999999.9999 99999999.9999 301.3337 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 PRESSURE: 125050 3.34269e+13 -2.73279e+08 2126.85 -4.69634e+13 7.70911e+07 -362.433 3.72944e+13 3.94993e+07 14044 GPRESSURE: 125050 3.34269e+13 -2.73279e+08 2119.25 -4.69634e+13 7.7091e+07 -417.382 3.72944e+13 3.94993e+07 14121.1 PRESSAVG: 125050 3.34269e+13 -2.73278e+08 2028.73 -4.69634e+13 7.70916e+07 -1190.06 3.72944e+13 3.94995e+07 14378.9 GPRESSAVG: 125050 3.34269e+13 -2.73278e+08 2030.04 -4.69634e+13 7.70915e+07 -1190.25 3.72944e+13 3.94995e+07 14369.3 ENERGY: 125050 7268.6044 13075.4649 5832.3860 95.6780 -31458.6483 99999999.9999 0.0000 0.0000 8333.4760 99999999.9999 297.5448 99999999.9999 99999999.9999 300.3667 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125100 3.34269e+13 -2.73279e+08 1434.56 -4.69634e+13 7.70915e+07 -1390.45 3.72944e+13 3.95e+07 13677.4 GPRESSURE: 125100 3.34269e+13 -2.73278e+08 1459.67 -4.69634e+13 7.70916e+07 -1385.84 3.72944e+13 3.95e+07 13695 PRESSAVG: 125100 3.34269e+13 -2.73279e+08 2290.09 -4.69634e+13 7.70915e+07 -1132.66 3.72944e+13 3.9499e+07 14530.5 GPRESSAVG: 125100 3.34269e+13 -2.73279e+08 2287.66 -4.69634e+13 7.70915e+07 -1136.46 3.72944e+13 3.9499e+07 14529.5 ENERGY: 125100 7148.5532 13009.4821 5836.3099 95.8538 -31425.6104 99999999.9999 0.0000 0.0000 8408.7194 99999999.9999 300.2313 99999999.9999 99999999.9999 299.2984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125150 3.34269e+13 -2.73279e+08 2079.12 -4.69634e+13 7.70912e+07 -1785.5 3.72944e+13 3.9499e+07 13459.5 GPRESSURE: 125150 3.34269e+13 -2.73279e+08 2104.23 -4.69634e+13 7.70912e+07 -1692.86 3.72944e+13 3.9499e+07 13440.1 PRESSAVG: 125150 3.34269e+13 -2.73278e+08 1782.3 -4.69634e+13 7.70915e+07 -1129.37 3.72944e+13 3.94996e+07 14083 GPRESSAVG: 125150 3.34269e+13 -2.73278e+08 1786.63 -4.69634e+13 7.70915e+07 -1126.61 3.72944e+13 3.94996e+07 14079.8 ENERGY: 125150 7184.2011 13055.5077 5804.6246 81.8666 -31429.0801 99999999.9999 0.0000 0.0000 8370.9764 99999999.9999 298.8837 99999999.9999 99999999.9999 300.2942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125200 3.34269e+13 -2.73278e+08 1833.54 -4.69634e+13 7.70916e+07 -1232.18 3.72944e+13 3.95004e+07 13032.4 GPRESSURE: 125200 3.34269e+13 -2.73278e+08 1794.12 -4.69634e+13 7.70915e+07 -1240.32 3.72944e+13 3.95004e+07 13089.9 PRESSAVG: 125200 3.34269e+13 -2.73279e+08 1860.4 -4.69634e+13 7.70916e+07 -1381.12 3.72944e+13 3.94996e+07 14580 GPRESSAVG: 125200 3.34269e+13 -2.73279e+08 1852.27 -4.69634e+13 7.70916e+07 -1385.02 3.72944e+13 3.94996e+07 14576.4 ENERGY: 125200 7240.5765 12996.7412 5827.2816 86.6302 -31438.6743 99999999.9999 0.0000 0.0000 8329.9273 99999999.9999 297.4181 99999999.9999 99999999.9999 297.7344 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125250 3.34269e+13 -2.73279e+08 1716 -4.69634e+13 7.70921e+07 -1336.76 3.72944e+13 3.94984e+07 14464.9 GPRESSURE: 125250 3.34269e+13 -2.73279e+08 1777.72 -4.69634e+13 7.70921e+07 -1317.63 3.72944e+13 3.94984e+07 14446.8 PRESSAVG: 125250 3.34269e+13 -2.73278e+08 1769.4 -4.69634e+13 7.70915e+07 -1194.97 3.72944e+13 3.94992e+07 14327.1 GPRESSAVG: 125250 3.34269e+13 -2.73278e+08 1769.81 -4.69634e+13 7.70915e+07 -1194.55 3.72944e+13 3.94992e+07 14322.2 ENERGY: 125250 7215.9577 12956.8988 5820.7294 87.3911 -31446.6028 99999999.9999 0.0000 0.0000 8334.7900 99999999.9999 297.5917 99999999.9999 99999999.9999 297.8153 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125300 3.34269e+13 -2.73279e+08 2385.15 -4.69634e+13 7.70917e+07 -1125.39 3.72944e+13 3.94996e+07 13279.3 GPRESSURE: 125300 3.34269e+13 -2.73279e+08 2347.01 -4.69634e+13 7.70918e+07 -1159.72 3.72944e+13 3.94996e+07 13228.3 PRESSAVG: 125300 3.34269e+13 -2.73279e+08 2007.24 -4.69634e+13 7.70917e+07 -1436.18 3.72944e+13 3.94998e+07 13958.9 GPRESSAVG: 125300 3.34269e+13 -2.73279e+08 2008.47 -4.69634e+13 7.70917e+07 -1437.49 3.72944e+13 3.94998e+07 13958.6 ENERGY: 125300 7160.4694 12970.1019 5837.7549 91.2444 -31425.0662 99999999.9999 0.0000 0.0000 8284.6142 99999999.9999 295.8002 99999999.9999 99999999.9999 297.2061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125350 3.34269e+13 -2.73278e+08 1400.74 -4.69634e+13 7.70915e+07 -1153.23 3.72944e+13 3.95004e+07 14612.4 GPRESSURE: 125350 3.34269e+13 -2.73278e+08 1424.97 -4.69634e+13 7.70915e+07 -1199.73 3.72944e+13 3.95005e+07 14632.5 PRESSAVG: 125350 3.34269e+13 -2.73279e+08 2017.45 -4.69634e+13 7.70915e+07 -1223.27 3.72944e+13 3.94999e+07 14311 GPRESSAVG: 125350 3.34269e+13 -2.73279e+08 2018.33 -4.69634e+13 7.70915e+07 -1231.07 3.72944e+13 3.94999e+07 14307.8 ENERGY: 125350 7158.7911 12904.8715 5806.0698 85.0010 -31451.9531 99999999.9999 0.0000 0.0000 8368.2141 99999999.9999 298.7851 99999999.9999 99999999.9999 297.2804 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125400 3.34269e+13 -2.73279e+08 1823.03 -4.69634e+13 7.70919e+07 -1177.3 3.72944e+13 3.94997e+07 13849.7 GPRESSURE: 125400 3.34269e+13 -2.73279e+08 1827.36 -4.69634e+13 7.70918e+07 -1148.01 3.72944e+13 3.94997e+07 13927 PRESSAVG: 125400 3.34269e+13 -2.73279e+08 2093.13 -4.69634e+13 7.70914e+07 -977.624 3.72944e+13 3.94991e+07 14216.1 GPRESSAVG: 125400 3.34269e+13 -2.73279e+08 2097.43 -4.69634e+13 7.70914e+07 -971.696 3.72944e+13 3.94991e+07 14215.5 ENERGY: 125400 7172.6904 12849.5959 5873.5064 86.3805 -31427.7160 99999999.9999 0.0000 0.0000 8353.3560 99999999.9999 298.2546 99999999.9999 99999999.9999 296.4131 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125450 3.34269e+13 -2.73278e+08 1677.84 -4.69634e+13 7.70906e+07 -691.244 3.72944e+13 3.94992e+07 14522 GPRESSURE: 125450 3.34269e+13 -2.73278e+08 1674.98 -4.69634e+13 7.70907e+07 -736.193 3.72944e+13 3.94993e+07 14473.7 PRESSAVG: 125450 3.34269e+13 -2.73279e+08 1907.99 -4.69634e+13 7.70915e+07 -1309.47 3.72944e+13 3.94998e+07 14223.1 GPRESSAVG: 125450 3.34269e+13 -2.73279e+08 1906.01 -4.69634e+13 7.70915e+07 -1313.9 3.72944e+13 3.94998e+07 14219.4 ENERGY: 125450 7182.9820 12989.6318 5820.7310 86.1098 -31478.6622 99999999.9999 0.0000 0.0000 8280.3400 99999999.9999 295.6476 99999999.9999 99999999.9999 295.8603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125500 3.34269e+13 -2.73278e+08 1567.6 -4.69634e+13 7.70918e+07 -1617.6 3.72944e+13 3.95007e+07 14041.2 GPRESSURE: 125500 3.34269e+13 -2.73278e+08 1576.16 -4.69634e+13 7.70918e+07 -1557.25 3.72944e+13 3.95008e+07 14057.8 PRESSAVG: 125500 3.34269e+13 -2.73278e+08 1812.77 -4.69634e+13 7.70914e+07 -1364.46 3.72944e+13 3.94993e+07 14119.7 GPRESSAVG: 125500 3.34269e+13 -2.73278e+08 1815.06 -4.69634e+13 7.70914e+07 -1361.6 3.72944e+13 3.94993e+07 14115.5 TIMING: 125500 CPU: 4220.43, 0.0336488/step Wall: 4220.43, 0.0336488/step, 1.17303 hours remaining, 71407 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125500 7169.0505 13011.9654 5844.1104 92.9339 -31397.7315 99999999.9999 0.0000 0.0000 8321.1945 99999999.9999 297.1063 99999999.9999 99999999.9999 296.4399 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125550 3.34269e+13 -2.73278e+08 1493.69 -4.69634e+13 7.70907e+07 -1360.61 3.72944e+13 3.94984e+07 14750.4 GPRESSURE: 125550 3.34269e+13 -2.73279e+08 1508.44 -4.69634e+13 7.70907e+07 -1314.48 3.72944e+13 3.94984e+07 14832.5 PRESSAVG: 125550 3.34269e+13 -2.73278e+08 1738.89 -4.69634e+13 7.70909e+07 -1273.84 3.72944e+13 3.94992e+07 14516.8 GPRESSAVG: 125550 3.34269e+13 -2.73278e+08 1739.6 -4.69634e+13 7.70909e+07 -1268.17 3.72944e+13 3.94992e+07 14515.4 ENERGY: 125550 7189.4110 13052.0313 5826.6990 90.3736 -31429.6238 99999999.9999 0.0000 0.0000 8369.7525 99999999.9999 298.8400 99999999.9999 99999999.9999 297.5847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125600 3.34269e+13 -2.73279e+08 2255.67 -4.69634e+13 7.70917e+07 -1327.48 3.72944e+13 3.94991e+07 14347.5 GPRESSURE: 125600 3.34269e+13 -2.73279e+08 2260.06 -4.69634e+13 7.70917e+07 -1345.16 3.72944e+13 3.94991e+07 14347.1 PRESSAVG: 125600 3.34269e+13 -2.73279e+08 1949.76 -4.69634e+13 7.70916e+07 -1220.4 3.72944e+13 3.94992e+07 14431.8 GPRESSAVG: 125600 3.34269e+13 -2.73279e+08 1945.67 -4.69634e+13 7.70916e+07 -1222.87 3.72944e+13 3.94992e+07 14431.5 ENERGY: 125600 7211.2027 13102.5240 5817.2136 97.5876 -31412.8628 99999999.9999 0.0000 0.0000 8262.1885 99999999.9999 294.9995 99999999.9999 99999999.9999 298.4643 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125650 3.34269e+13 -2.73279e+08 587.693 -4.69634e+13 7.70909e+07 -1669.35 3.72944e+13 3.95001e+07 13725 GPRESSURE: 125650 3.34269e+13 -2.73279e+08 537.886 -4.69634e+13 7.70908e+07 -1724.9 3.72944e+13 3.95001e+07 13720.8 PRESSAVG: 125650 3.34269e+13 -2.73279e+08 1808.86 -4.69634e+13 7.70913e+07 -1251.17 3.72944e+13 3.9499e+07 14388.7 GPRESSAVG: 125650 3.34269e+13 -2.73279e+08 1807.91 -4.69634e+13 7.70913e+07 -1255.12 3.72944e+13 3.9499e+07 14382.1 ENERGY: 125650 7131.5637 13087.4043 5811.8312 89.5831 -31396.0796 99999999.9999 0.0000 0.0000 8325.6456 99999999.9999 297.2652 99999999.9999 99999999.9999 298.1135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125700 3.34269e+13 -2.73279e+08 1687.78 -4.69634e+13 7.70902e+07 -723.308 3.72944e+13 3.95004e+07 13849.3 GPRESSURE: 125700 3.34269e+13 -2.73279e+08 1700.12 -4.69634e+13 7.70903e+07 -628.559 3.72944e+13 3.95004e+07 13861.7 PRESSAVG: 125700 3.34269e+13 -2.73279e+08 1757.8 -4.69634e+13 7.70915e+07 -1304.77 3.72944e+13 3.94991e+07 14360 GPRESSAVG: 125700 3.34269e+13 -2.73279e+08 1755.62 -4.69634e+13 7.70915e+07 -1301.92 3.72944e+13 3.94991e+07 14358.6 ENERGY: 125700 7192.3093 13012.2097 5809.5110 95.7991 -31430.2398 99999999.9999 0.0000 0.0000 8455.1565 99999999.9999 301.8893 99999999.9999 99999999.9999 298.3063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125750 3.34269e+13 -2.73279e+08 1473.92 -4.69634e+13 7.7092e+07 -1191.2 3.72944e+13 3.94991e+07 14802.1 GPRESSURE: 125750 3.34269e+13 -2.73279e+08 1556.95 -4.69634e+13 7.7092e+07 -1280.44 3.72944e+13 3.94991e+07 14806.9 PRESSAVG: 125750 3.34269e+13 -2.73279e+08 1957.41 -4.69634e+13 7.70916e+07 -1325.73 3.72944e+13 3.94994e+07 14228 GPRESSAVG: 125750 3.34269e+13 -2.73279e+08 1962.19 -4.69634e+13 7.70916e+07 -1327.56 3.72944e+13 3.94994e+07 14222.4 ENERGY: 125750 7190.8090 13008.7855 5853.6956 88.0046 -31427.2358 99999999.9999 0.0000 0.0000 8368.1718 99999999.9999 298.7836 99999999.9999 99999999.9999 299.5016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125800 3.34269e+13 -2.73278e+08 2619.17 -4.69634e+13 7.70921e+07 -1268.23 3.72944e+13 3.94994e+07 14391.9 GPRESSURE: 125800 3.34269e+13 -2.73278e+08 2593.5 -4.69634e+13 7.70921e+07 -1312.48 3.72944e+13 3.94993e+07 14491.4 PRESSAVG: 125800 3.34269e+13 -2.73279e+08 1879.88 -4.69634e+13 7.70915e+07 -949.672 3.72944e+13 3.94993e+07 14244.3 GPRESSAVG: 125800 3.34269e+13 -2.73279e+08 1878.77 -4.69634e+13 7.70915e+07 -952.137 3.72944e+13 3.94993e+07 14241.7 ENERGY: 125800 7254.0248 12907.1939 5851.7553 88.5468 -31459.3923 99999999.9999 0.0000 0.0000 8410.4126 99999999.9999 300.2918 99999999.9999 99999999.9999 298.5523 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125850 3.34269e+13 -2.73279e+08 2157.67 -4.69634e+13 7.70923e+07 -1357.46 3.72944e+13 3.94979e+07 14057 GPRESSURE: 125850 3.34269e+13 -2.73279e+08 2188.51 -4.69634e+13 7.70923e+07 -1436.67 3.72944e+13 3.94979e+07 14083.6 PRESSAVG: 125850 3.34269e+13 -2.73278e+08 2114.37 -4.69634e+13 7.70919e+07 -1505.05 3.72944e+13 3.94994e+07 14491 GPRESSAVG: 125850 3.34269e+13 -2.73278e+08 2113.43 -4.69634e+13 7.70918e+07 -1503.31 3.72944e+13 3.94994e+07 14487.4 ENERGY: 125850 7216.0961 13006.4756 5865.5567 91.1417 -31465.3032 99999999.9999 0.0000 0.0000 8322.8773 99999999.9999 297.1663 99999999.9999 99999999.9999 298.7311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125900 3.34269e+13 -2.73279e+08 1942.23 -4.69634e+13 7.70916e+07 -1791.97 3.72944e+13 3.94992e+07 14654.3 GPRESSURE: 125900 3.34269e+13 -2.73279e+08 1901.09 -4.69634e+13 7.70916e+07 -1843.1 3.72944e+13 3.9499e+07 14626.4 PRESSAVG: 125900 3.34269e+13 -2.73279e+08 1896.3 -4.69634e+13 7.70916e+07 -1292.86 3.72944e+13 3.94991e+07 13927.8 GPRESSAVG: 125900 3.34269e+13 -2.73279e+08 1894.14 -4.69634e+13 7.70916e+07 -1297.32 3.72944e+13 3.94991e+07 13921.5 ENERGY: 125900 7139.0893 12997.2114 5793.1646 86.9723 -31449.1817 99999999.9999 0.0000 0.0000 8484.1287 99999999.9999 302.9238 99999999.9999 99999999.9999 299.8732 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 125950 3.34269e+13 -2.73278e+08 2395.87 -4.69634e+13 7.70911e+07 -801.353 3.72944e+13 3.94979e+07 14551.6 GPRESSURE: 125950 3.34269e+13 -2.73278e+08 2400.78 -4.69634e+13 7.7091e+07 -771.33 3.72944e+13 3.94979e+07 14602.1 PRESSAVG: 125950 3.34269e+13 -2.73278e+08 2036.07 -4.69634e+13 7.70913e+07 -1330.5 3.72944e+13 3.94996e+07 14384.7 GPRESSAVG: 125950 3.34269e+13 -2.73278e+08 2039.96 -4.69634e+13 7.70913e+07 -1325.78 3.72944e+13 3.94995e+07 14384.6 ENERGY: 125950 7214.4078 13075.4677 5820.3319 87.2600 -31425.5843 99999999.9999 0.0000 0.0000 8390.7384 99999999.9999 299.5893 99999999.9999 99999999.9999 302.0876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126000 3.34269e+13 -2.73279e+08 1306.09 -4.69634e+13 7.70915e+07 -809.236 3.72944e+13 3.95002e+07 16083 GPRESSURE: 126000 3.34269e+13 -2.73279e+08 1291.83 -4.69634e+13 7.70915e+07 -765.767 3.72944e+13 3.95002e+07 16077.2 PRESSAVG: 126000 3.34269e+13 -2.73278e+08 1935.75 -4.69634e+13 7.70914e+07 -1107.2 3.72944e+13 3.94995e+07 14170.8 GPRESSAVG: 126000 3.34269e+13 -2.73278e+08 1932.41 -4.69634e+13 7.70914e+07 -1109.29 3.72944e+13 3.94995e+07 14169.8 TIMING: 126000 CPU: 4237.24, 0.0336185/step Wall: 4237.24, 0.0336185/step, 1.16731 hours remaining, 71540 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 7163.7044 13094.7041 5823.1552 71.5113 -31433.8456 99999999.9999 0.0000 0.0000 8430.4956 99999999.9999 301.0088 99999999.9999 99999999.9999 300.8735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126050 3.34269e+13 -2.73279e+08 1887.47 -4.69634e+13 7.7092e+07 -1111.64 3.72944e+13 3.94987e+07 14653.9 GPRESSURE: 126050 3.34269e+13 -2.73279e+08 1883.82 -4.69634e+13 7.7092e+07 -1084.32 3.72944e+13 3.94987e+07 14629.9 PRESSAVG: 126050 3.34269e+13 -2.73279e+08 1977.92 -4.69634e+13 7.70916e+07 -1367.78 3.72944e+13 3.94993e+07 14135.9 GPRESSAVG: 126050 3.34269e+13 -2.73279e+08 1978.99 -4.69634e+13 7.70916e+07 -1367.43 3.72944e+13 3.94993e+07 14130.9 ENERGY: 126050 7202.3340 13128.6480 5841.2841 92.8387 -31448.4995 99999999.9999 0.0000 0.0000 8326.6350 99999999.9999 297.3005 99999999.9999 99999999.9999 299.4161 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126100 3.34269e+13 -2.73279e+08 1976.19 -4.69634e+13 7.70932e+07 -1017.25 3.72944e+13 3.94999e+07 12571.3 GPRESSURE: 126100 3.34269e+13 -2.73279e+08 2007.21 -4.69634e+13 7.70932e+07 -1039.03 3.72944e+13 3.94999e+07 12612 PRESSAVG: 126100 3.34269e+13 -2.73278e+08 1910.72 -4.69634e+13 7.70919e+07 -943.049 3.72944e+13 3.94992e+07 14277.8 GPRESSAVG: 126100 3.34269e+13 -2.73278e+08 1908.23 -4.69634e+13 7.70919e+07 -945.447 3.72944e+13 3.94992e+07 14279 ENERGY: 126100 7209.0429 12982.8004 5840.6157 85.4391 -31448.7780 99999999.9999 0.0000 0.0000 8406.3204 99999999.9999 300.1457 99999999.9999 99999999.9999 298.6933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126150 3.34269e+13 -2.73279e+08 1641.67 -4.69634e+13 7.70918e+07 -576.886 3.72944e+13 3.94996e+07 13425.3 GPRESSURE: 126150 3.34269e+13 -2.73279e+08 1638.69 -4.69634e+13 7.70918e+07 -525.676 3.72944e+13 3.94996e+07 13416.2 PRESSAVG: 126150 3.34269e+13 -2.73279e+08 1880.95 -4.69634e+13 7.70917e+07 -1084.27 3.72944e+13 3.94991e+07 14231.5 GPRESSAVG: 126150 3.34269e+13 -2.73279e+08 1880.09 -4.69634e+13 7.70917e+07 -1082.35 3.72944e+13 3.94991e+07 14227.5 ENERGY: 126150 7203.4858 12969.6188 5811.9892 83.8768 -31432.6150 99999999.9999 0.0000 0.0000 8450.2496 99999999.9999 301.7141 99999999.9999 99999999.9999 299.0067 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126200 3.34269e+13 -2.73279e+08 1435.69 -4.69634e+13 7.7091e+07 -1285.34 3.72944e+13 3.94997e+07 15086.9 GPRESSURE: 126200 3.34269e+13 -2.73279e+08 1469.82 -4.69634e+13 7.70909e+07 -1309.76 3.72944e+13 3.94997e+07 15157 PRESSAVG: 126200 3.34269e+13 -2.73278e+08 1914.79 -4.69634e+13 7.70917e+07 -1479.96 3.72944e+13 3.94993e+07 14036.5 GPRESSAVG: 126200 3.34269e+13 -2.73278e+08 1916.48 -4.69634e+13 7.70917e+07 -1481.71 3.72944e+13 3.94993e+07 14035 ENERGY: 126200 7238.0581 13008.8270 5825.7942 98.7249 -31456.8764 99999999.9999 0.0000 0.0000 8372.1488 99999999.9999 298.9256 99999999.9999 99999999.9999 300.3311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126250 3.34269e+13 -2.73279e+08 1631.09 -4.69634e+13 7.70902e+07 -992.183 3.72944e+13 3.94985e+07 13073.6 GPRESSURE: 126250 3.34269e+13 -2.73279e+08 1642.36 -4.69634e+13 7.70902e+07 -922.293 3.72944e+13 3.94986e+07 13086.8 PRESSAVG: 126250 3.34269e+13 -2.73279e+08 1998.82 -4.69634e+13 7.70915e+07 -1322.12 3.72944e+13 3.94996e+07 14209.6 GPRESSAVG: 126250 3.34269e+13 -2.73279e+08 1998.38 -4.69634e+13 7.70915e+07 -1322.73 3.72944e+13 3.94996e+07 14208.4 ENERGY: 126250 7237.9093 13109.1984 5811.0279 92.4157 -31436.7149 99999999.9999 0.0000 0.0000 8316.0056 99999999.9999 296.9210 99999999.9999 99999999.9999 299.8776 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126300 3.34269e+13 -2.73279e+08 2112.45 -4.69634e+13 7.70905e+07 -978.924 3.72944e+13 3.95002e+07 14365.2 GPRESSURE: 126300 3.34269e+13 -2.73279e+08 2077.5 -4.69634e+13 7.70904e+07 -974.565 3.72944e+13 3.95002e+07 14384.6 PRESSAVG: 126300 3.34269e+13 -2.73279e+08 1980.4 -4.69634e+13 7.70917e+07 -1096.6 3.72944e+13 3.94993e+07 14384.7 GPRESSAVG: 126300 3.34269e+13 -2.73279e+08 1981.08 -4.69634e+13 7.70917e+07 -1097.21 3.72944e+13 3.94993e+07 14381.4 ENERGY: 126300 7142.0592 13000.9854 5818.4588 81.2655 -31446.0070 99999999.9999 0.0000 0.0000 8397.5659 99999999.9999 299.8331 99999999.9999 99999999.9999 299.7931 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126350 3.34269e+13 -2.73278e+08 2342.57 -4.69634e+13 7.70908e+07 -1155.75 3.72944e+13 3.94987e+07 13728.7 GPRESSURE: 126350 3.34269e+13 -2.73278e+08 2340.87 -4.69634e+13 7.70909e+07 -1163.31 3.72944e+13 3.94987e+07 13737.1 PRESSAVG: 126350 3.34269e+13 -2.73279e+08 1916.68 -4.69634e+13 7.70911e+07 -1044.35 3.72944e+13 3.94996e+07 14524.9 GPRESSAVG: 126350 3.34269e+13 -2.73279e+08 1913.8 -4.69634e+13 7.70911e+07 -1044.03 3.72944e+13 3.94996e+07 14519.9 ENERGY: 126350 7189.9245 13001.4344 5838.7809 88.4140 -31470.8508 99999999.9999 0.0000 0.0000 8380.1741 99999999.9999 299.2121 99999999.9999 99999999.9999 298.7531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126400 3.34269e+13 -2.73279e+08 1903.8 -4.69634e+13 7.70911e+07 -2462.38 3.72944e+13 3.94984e+07 13069.1 GPRESSURE: 126400 3.34269e+13 -2.73279e+08 1872.49 -4.69634e+13 7.7091e+07 -2403.12 3.72944e+13 3.94983e+07 13095.8 PRESSAVG: 126400 3.34269e+13 -2.73279e+08 1897.57 -4.69634e+13 7.70917e+07 -1593.08 3.72944e+13 3.94992e+07 14224.5 GPRESSAVG: 126400 3.34269e+13 -2.73279e+08 1901.83 -4.69634e+13 7.70917e+07 -1589.65 3.72944e+13 3.94992e+07 14221.6 ENERGY: 126400 7222.6003 12984.3426 5832.2586 81.4862 -31433.3529 99999999.9999 0.0000 0.0000 8370.8650 99999999.9999 298.8797 99999999.9999 99999999.9999 298.0008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126450 3.34269e+13 -2.73278e+08 1805.74 -4.69634e+13 7.70921e+07 -1537.93 3.72944e+13 3.94988e+07 15031.4 GPRESSURE: 126450 3.34269e+13 -2.73278e+08 1798.56 -4.69634e+13 7.70921e+07 -1561.1 3.72944e+13 3.94989e+07 15067.8 PRESSAVG: 126450 3.34269e+13 -2.73279e+08 1816.48 -4.69634e+13 7.70914e+07 -1401.31 3.72944e+13 3.94991e+07 14011.4 GPRESSAVG: 126450 3.34269e+13 -2.73279e+08 1814.88 -4.69634e+13 7.70914e+07 -1401.5 3.72944e+13 3.94992e+07 14006.2 ENERGY: 126450 7181.7364 13073.2892 5809.6583 93.4626 -31436.3243 99999999.9999 0.0000 0.0000 8369.4238 99999999.9999 298.8283 99999999.9999 99999999.9999 298.7711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126500 3.34269e+13 -2.7328e+08 1270.26 -4.69634e+13 7.70914e+07 -1390.92 3.72944e+13 3.94986e+07 14764.3 GPRESSURE: 126500 3.34269e+13 -2.7328e+08 1307.3 -4.69634e+13 7.70914e+07 -1368.47 3.72944e+13 3.94985e+07 14791.8 PRESSAVG: 126500 3.34269e+13 -2.73279e+08 1942.76 -4.69634e+13 7.70917e+07 -1555.4 3.72944e+13 3.94993e+07 14756 GPRESSAVG: 126500 3.34269e+13 -2.73279e+08 1942.54 -4.69634e+13 7.70917e+07 -1558.26 3.72944e+13 3.94993e+07 14753.6 TIMING: 126500 CPU: 4254.01, 0.0335398/step Wall: 4254.01, 0.0335398/step, 1.15992 hours remaining, 71411 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126500 7217.7663 13050.3087 5819.6791 104.2073 -31442.7902 99999999.9999 0.0000 0.0000 8343.3088 99999999.9999 297.8958 99999999.9999 99999999.9999 299.2874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126550 3.34269e+13 -2.73279e+08 1742.04 -4.69634e+13 7.7091e+07 -753.392 3.72944e+13 3.94996e+07 14506.3 GPRESSURE: 126550 3.34269e+13 -2.73279e+08 1787.03 -4.69634e+13 7.70909e+07 -791.064 3.72944e+13 3.94996e+07 14566.2 PRESSAVG: 126550 3.34269e+13 -2.73279e+08 1735.29 -4.69634e+13 7.70913e+07 -1288.07 3.72944e+13 3.94993e+07 14491.6 GPRESSAVG: 126550 3.34269e+13 -2.73279e+08 1736.46 -4.69634e+13 7.70913e+07 -1287.08 3.72944e+13 3.94993e+07 14490.6 ENERGY: 126550 7221.8350 12964.3891 5808.0393 98.3386 -31436.7592 99999999.9999 0.0000 0.0000 8371.7590 99999999.9999 298.9116 99999999.9999 99999999.9999 299.2917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126600 3.34269e+13 -2.73278e+08 2358.43 -4.69634e+13 7.70922e+07 -1777.57 3.72944e+13 3.94991e+07 13681.6 GPRESSURE: 126600 3.34269e+13 -2.73278e+08 2408.71 -4.69634e+13 7.70922e+07 -1794.15 3.72944e+13 3.94992e+07 13686.3 PRESSAVG: 126600 3.34269e+13 -2.73278e+08 1951.59 -4.69634e+13 7.70917e+07 -1283.69 3.72944e+13 3.94995e+07 14207.2 GPRESSAVG: 126600 3.34269e+13 -2.73278e+08 1949.69 -4.69634e+13 7.70917e+07 -1281.15 3.72944e+13 3.94995e+07 14203.2 ENERGY: 126600 7171.1056 13063.8143 5802.7579 94.4984 -31444.8483 99999999.9999 0.0000 0.0000 8319.8698 99999999.9999 297.0590 99999999.9999 99999999.9999 298.7754 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126650 3.34269e+13 -2.73279e+08 1840.93 -4.69634e+13 7.70908e+07 -1568.3 3.72944e+13 3.95003e+07 13989.4 GPRESSURE: 126650 3.34269e+13 -2.73279e+08 1840.84 -4.69634e+13 7.70908e+07 -1567.66 3.72944e+13 3.95002e+07 13991.8 PRESSAVG: 126650 3.34269e+13 -2.73278e+08 2009.66 -4.69634e+13 7.70916e+07 -1446.08 3.72944e+13 3.94993e+07 14369.4 GPRESSAVG: 126650 3.34269e+13 -2.73278e+08 2014.78 -4.69634e+13 7.70916e+07 -1447.64 3.72944e+13 3.94993e+07 14364.1 ENERGY: 126650 7185.7141 13023.1512 5831.7248 92.7071 -31411.2757 99999999.9999 0.0000 0.0000 8279.8154 99999999.9999 295.6288 99999999.9999 99999999.9999 297.8964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126700 3.34269e+13 -2.73279e+08 2018.15 -4.69634e+13 7.70912e+07 -1222.99 3.72944e+13 3.95001e+07 13771.8 GPRESSURE: 126700 3.34269e+13 -2.73279e+08 1993.92 -4.69634e+13 7.70912e+07 -1235.93 3.72944e+13 3.95001e+07 13774.5 PRESSAVG: 126700 3.34269e+13 -2.73279e+08 2118.96 -4.69634e+13 7.70913e+07 -935.072 3.72944e+13 3.94994e+07 14251.8 GPRESSAVG: 126700 3.34269e+13 -2.73279e+08 2117.8 -4.69634e+13 7.70913e+07 -934.69 3.72944e+13 3.94994e+07 14244.7 ENERGY: 126700 7214.9842 13045.7375 5830.8870 96.1732 -31452.3063 99999999.9999 0.0000 0.0000 8237.4559 99999999.9999 294.1164 99999999.9999 99999999.9999 297.4580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126750 3.34269e+13 -2.73278e+08 1605.8 -4.69634e+13 7.70917e+07 -1648.22 3.72944e+13 3.94994e+07 13889.8 GPRESSURE: 126750 3.34269e+13 -2.73278e+08 1592.04 -4.69634e+13 7.70917e+07 -1709.3 3.72944e+13 3.94993e+07 14009.7 PRESSAVG: 126750 3.34269e+13 -2.73278e+08 1737.56 -4.69634e+13 7.7091e+07 -1270.23 3.72944e+13 3.94994e+07 14287.8 GPRESSAVG: 126750 3.34269e+13 -2.73278e+08 1735.27 -4.69634e+13 7.7091e+07 -1274.17 3.72944e+13 3.94994e+07 14287.5 ENERGY: 126750 7225.7304 12931.7389 5801.1502 88.7544 -31460.3665 99999999.9999 0.0000 0.0000 8420.3278 99999999.9999 300.6458 99999999.9999 99999999.9999 298.5023 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126800 3.34269e+13 -2.73278e+08 1719.36 -4.69634e+13 7.7093e+07 -1370.25 3.72944e+13 3.94993e+07 13643.3 GPRESSURE: 126800 3.34269e+13 -2.73278e+08 1707.35 -4.69634e+13 7.7093e+07 -1425.13 3.72944e+13 3.94994e+07 13677.4 PRESSAVG: 126800 3.34269e+13 -2.73278e+08 1575.64 -4.69634e+13 7.70914e+07 -1308.69 3.72944e+13 3.94994e+07 13857 GPRESSAVG: 126800 3.34269e+13 -2.73278e+08 1575.73 -4.69634e+13 7.70914e+07 -1306.98 3.72944e+13 3.94994e+07 13855.7 ENERGY: 126800 7214.3945 13063.4526 5812.8386 94.0559 -31432.9100 99999999.9999 0.0000 0.0000 8321.2792 99999999.9999 297.1093 99999999.9999 99999999.9999 298.4072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126850 3.34269e+13 -2.73278e+08 2675.45 -4.69634e+13 7.70918e+07 -1623.33 3.72944e+13 3.94981e+07 15640.4 GPRESSURE: 126850 3.34269e+13 -2.73278e+08 2646.53 -4.69634e+13 7.70919e+07 -1597.44 3.72944e+13 3.9498e+07 15579.5 PRESSAVG: 126850 3.34269e+13 -2.73279e+08 2007.18 -4.69634e+13 7.70919e+07 -1238.14 3.72944e+13 3.9499e+07 14228.8 GPRESSAVG: 126850 3.34269e+13 -2.73279e+08 2006.18 -4.69634e+13 7.70919e+07 -1235.19 3.72944e+13 3.9499e+07 14224.8 ENERGY: 126850 7137.9218 13053.8419 5835.6561 97.9178 -31449.5556 99999999.9999 0.0000 0.0000 8392.1573 99999999.9999 299.6400 99999999.9999 99999999.9999 298.4552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126900 3.34269e+13 -2.73278e+08 1518.18 -4.69634e+13 7.70908e+07 -1117.98 3.72944e+13 3.94969e+07 13686.8 GPRESSURE: 126900 3.34269e+13 -2.73278e+08 1479.87 -4.69634e+13 7.70907e+07 -1151.46 3.72944e+13 3.9497e+07 13716.4 PRESSAVG: 126900 3.34269e+13 -2.73279e+08 1837.57 -4.69634e+13 7.70912e+07 -1168.61 3.72944e+13 3.94994e+07 14127.2 GPRESSAVG: 126900 3.34269e+13 -2.73279e+08 1837.68 -4.69634e+13 7.70912e+07 -1172.74 3.72944e+13 3.94994e+07 14120.5 ENERGY: 126900 7164.7021 13033.4210 5860.6171 99.5762 -31416.4844 99999999.9999 0.0000 0.0000 8342.2290 99999999.9999 297.8573 99999999.9999 99999999.9999 298.5840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 126950 3.34269e+13 -2.73279e+08 2201.72 -4.69634e+13 7.7091e+07 -837.601 3.72944e+13 3.95003e+07 14781 GPRESSURE: 126950 3.34269e+13 -2.73279e+08 2247.28 -4.69634e+13 7.7091e+07 -880.275 3.72944e+13 3.95003e+07 14755.9 PRESSAVG: 126950 3.34269e+13 -2.73279e+08 1926.79 -4.69634e+13 7.7091e+07 -1284.13 3.72944e+13 3.94991e+07 14438.9 GPRESSAVG: 126950 3.34269e+13 -2.73279e+08 1929.06 -4.69634e+13 7.7091e+07 -1285.04 3.72944e+13 3.94991e+07 14434.5 ENERGY: 126950 7167.6855 13010.9145 5792.9528 105.4602 -31404.9478 99999999.9999 0.0000 0.0000 8396.9055 99999999.9999 299.8095 99999999.9999 99999999.9999 299.1687 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127000 3.34269e+13 -2.73279e+08 2102.24 -4.69634e+13 7.70912e+07 -273.973 3.72944e+13 3.94996e+07 14755.1 GPRESSURE: 127000 3.34269e+13 -2.73279e+08 2088.12 -4.69634e+13 7.70912e+07 -221.325 3.72944e+13 3.94997e+07 14732.7 PRESSAVG: 127000 3.34269e+13 -2.73279e+08 1876.57 -4.69634e+13 7.70913e+07 -1300.4 3.72944e+13 3.94997e+07 14408.6 GPRESSAVG: 127000 3.34269e+13 -2.73279e+08 1878.09 -4.69634e+13 7.70913e+07 -1299.25 3.72944e+13 3.94997e+07 14404.7 TIMING: 127000 CPU: 4270.79, 0.033559/step Wall: 4270.79, 0.033559/step, 1.15592 hours remaining, 71449 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127000 7153.4420 12981.1906 5848.4674 90.1262 -31416.6295 99999999.9999 0.0000 0.0000 8418.3172 99999999.9999 300.5740 99999999.9999 99999999.9999 298.4392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 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 RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127050 3.34269e+13 -2.73277e+08 2080.35 -4.69634e+13 7.70913e+07 -1321.47 3.72944e+13 3.95004e+07 13900.4 GPRESSURE: 127050 3.34269e+13 -2.73277e+08 2099.17 -4.69634e+13 7.70914e+07 -1312.64 3.72944e+13 3.95004e+07 13977.7 PRESSAVG: 127050 3.34269e+13 -2.73279e+08 2042.93 -4.69634e+13 7.70914e+07 -1355.32 3.72944e+13 3.94992e+07 14455.6 GPRESSAVG: 127050 3.34269e+13 -2.73279e+08 2038.8 -4.69634e+13 7.70914e+07 -1355.7 3.72944e+13 3.94992e+07 14456.4 ENERGY: 127050 7217.1960 13117.4375 5841.9752 94.1754 -31442.0752 99999999.9999 0.0000 0.0000 8292.4101 99999999.9999 296.0785 99999999.9999 99999999.9999 299.6693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127100 3.34269e+13 -2.73279e+08 1950.49 -4.69634e+13 7.70914e+07 -1550.04 3.72944e+13 3.95003e+07 14747.1 GPRESSURE: 127100 3.34269e+13 -2.73279e+08 2008.18 -4.69634e+13 7.70915e+07 -1606.69 3.72944e+13 3.95002e+07 14661 PRESSAVG: 127100 3.34269e+13 -2.73279e+08 1926.35 -4.69634e+13 7.70915e+07 -1310.16 3.72944e+13 3.94993e+07 14228.2 GPRESSAVG: 127100 3.34269e+13 -2.73279e+08 1926.26 -4.69634e+13 7.70915e+07 -1310.98 3.72944e+13 3.94993e+07 14221.1 ENERGY: 127100 7199.2628 13036.8208 5822.8148 91.8701 -31430.6746 99999999.9999 0.0000 0.0000 8471.7892 99999999.9999 302.4832 99999999.9999 99999999.9999 299.7692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127150 3.34269e+13 -2.73278e+08 2346.29 -4.69634e+13 7.70924e+07 -1631.56 3.72944e+13 3.94993e+07 14148.3 GPRESSURE: 127150 3.34269e+13 -2.73278e+08 2398.57 -4.69634e+13 7.70924e+07 -1602.62 3.72944e+13 3.94993e+07 14165 PRESSAVG: 127150 3.34269e+13 -2.73279e+08 2028.13 -4.69634e+13 7.70916e+07 -1347.05 3.72944e+13 3.94992e+07 14664.9 GPRESSAVG: 127150 3.34269e+13 -2.73279e+08 2033.04 -4.69634e+13 7.70916e+07 -1351.99 3.72944e+13 3.94992e+07 14658.8 ENERGY: 127150 7159.2651 13050.4378 5821.4401 94.0494 -31444.6415 99999999.9999 0.0000 0.0000 8483.9842 99999999.9999 302.9186 99999999.9999 99999999.9999 300.4790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127200 3.34269e+13 -2.73278e+08 2107.12 -4.69634e+13 7.70912e+07 -1624.47 3.72944e+13 3.94992e+07 14206.2 GPRESSURE: 127200 3.34269e+13 -2.73278e+08 2152.64 -4.69634e+13 7.70912e+07 -1641.94 3.72944e+13 3.94991e+07 14235.6 PRESSAVG: 127200 3.34269e+13 -2.73279e+08 2002.53 -4.69634e+13 7.70915e+07 -1393.4 3.72944e+13 3.94997e+07 14090.2 GPRESSAVG: 127200 3.34269e+13 -2.73279e+08 2000.21 -4.69634e+13 7.70915e+07 -1391.26 3.72944e+13 3.94997e+07 14092.4 ENERGY: 127200 7175.7015 13036.9100 5823.0583 103.1271 -31455.7558 99999999.9999 0.0000 0.0000 8400.0287 99999999.9999 299.9210 99999999.9999 99999999.9999 299.9095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127250 3.34269e+13 -2.73279e+08 2412.18 -4.69634e+13 7.70913e+07 -849.186 3.72944e+13 3.95005e+07 15238.9 GPRESSURE: 127250 3.34269e+13 -2.73279e+08 2406.87 -4.69634e+13 7.70913e+07 -874.385 3.72944e+13 3.95005e+07 15307.4 PRESSAVG: 127250 3.34269e+13 -2.73278e+08 1966.98 -4.69634e+13 7.70916e+07 -1222.53 3.72944e+13 3.94993e+07 14420 GPRESSAVG: 127250 3.34269e+13 -2.73278e+08 1968.95 -4.69634e+13 7.70916e+07 -1221.26 3.72944e+13 3.94993e+07 14417.8 ENERGY: 127250 7188.1941 13073.4482 5807.1109 95.4449 -31454.1452 99999999.9999 0.0000 0.0000 8308.6263 99999999.9999 296.6575 99999999.9999 99999999.9999 300.0136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127300 3.34269e+13 -2.73279e+08 1953.7 -4.69634e+13 7.70912e+07 -191.237 3.72944e+13 3.94994e+07 14263.8 GPRESSURE: 127300 3.34269e+13 -2.73279e+08 1939.15 -4.69634e+13 7.70911e+07 -190.353 3.72944e+13 3.94993e+07 14212.1 PRESSAVG: 127300 3.34269e+13 -2.73279e+08 1706.97 -4.69634e+13 7.70915e+07 -1176.55 3.72944e+13 3.94997e+07 14436.2 GPRESSAVG: 127300 3.34269e+13 -2.73279e+08 1704.47 -4.69634e+13 7.70915e+07 -1174.62 3.72944e+13 3.94997e+07 14429.7 ENERGY: 127300 7212.1051 13016.1997 5861.7360 94.4069 -31427.2059 99999999.9999 0.0000 0.0000 8357.8054 99999999.9999 298.4134 99999999.9999 99999999.9999 300.1117 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127350 3.34269e+13 -2.73279e+08 1968.1 -4.69634e+13 7.70912e+07 -698.066 3.72944e+13 3.94983e+07 14814.1 GPRESSURE: 127350 3.34269e+13 -2.73279e+08 1973.4 -4.69634e+13 7.70911e+07 -764.226 3.72944e+13 3.94983e+07 14840.3 PRESSAVG: 127350 3.34269e+13 -2.73279e+08 2233.97 -4.69634e+13 7.70913e+07 -1132.97 3.72944e+13 3.94996e+07 14524.2 GPRESSAVG: 127350 3.34269e+13 -2.73279e+08 2235.44 -4.69634e+13 7.70913e+07 -1134.62 3.72944e+13 3.94996e+07 14521.6 ENERGY: 127350 7211.6781 13020.1351 5892.0296 93.4654 -31452.1462 99999999.9999 0.0000 0.0000 8368.0924 99999999.9999 298.7807 99999999.9999 99999999.9999 298.6817 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127400 3.34269e+13 -2.73279e+08 2216.39 -4.69634e+13 7.70916e+07 -1926.31 3.72944e+13 3.95006e+07 14049.4 GPRESSURE: 127400 3.34269e+13 -2.73279e+08 2183.14 -4.69634e+13 7.70917e+07 -1901.15 3.72944e+13 3.95006e+07 14042.8 PRESSAVG: 127400 3.34269e+13 -2.73279e+08 1673.97 -4.69634e+13 7.70912e+07 -1427.07 3.72944e+13 3.94996e+07 13724.5 GPRESSAVG: 127400 3.34269e+13 -2.73279e+08 1674.32 -4.69634e+13 7.70912e+07 -1430.19 3.72944e+13 3.94996e+07 13722.9 ENERGY: 127400 7178.0712 12855.3351 5841.0678 95.2772 -31428.4010 99999999.9999 0.0000 0.0000 8484.0492 99999999.9999 302.9209 99999999.9999 99999999.9999 298.7112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127450 3.34269e+13 -2.73279e+08 1765.32 -4.69634e+13 7.70921e+07 -1713.52 3.72944e+13 3.95006e+07 13661.4 GPRESSURE: 127450 3.34269e+13 -2.73279e+08 1823.94 -4.69634e+13 7.7092e+07 -1695.96 3.72944e+13 3.95006e+07 13627.1 PRESSAVG: 127450 3.34269e+13 -2.73279e+08 1694.81 -4.69634e+13 7.70916e+07 -1119.36 3.72944e+13 3.94992e+07 14491.2 GPRESSAVG: 127450 3.34269e+13 -2.73279e+08 1696.17 -4.69634e+13 7.70916e+07 -1117.26 3.72944e+13 3.94992e+07 14483.6 ENERGY: 127450 7231.2208 12946.1051 5887.0093 97.9304 -31464.9428 99999999.9999 0.0000 0.0000 8341.5182 99999999.9999 297.8319 99999999.9999 99999999.9999 298.8304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127500 3.34269e+13 -2.73279e+08 2206.46 -4.69634e+13 7.70918e+07 -1835.29 3.72944e+13 3.94989e+07 13301.2 GPRESSURE: 127500 3.34269e+13 -2.73279e+08 2250.32 -4.69634e+13 7.70917e+07 -1729.43 3.72944e+13 3.94989e+07 13315.7 PRESSAVG: 127500 3.34269e+13 -2.73279e+08 1864.64 -4.69634e+13 7.70917e+07 -1395.88 3.72944e+13 3.94992e+07 14343.4 GPRESSAVG: 127500 3.34269e+13 -2.73279e+08 1856.88 -4.69634e+13 7.70917e+07 -1390.62 3.72944e+13 3.94992e+07 14341.7 TIMING: 127500 CPU: 4287.79, 0.034014/step Wall: 4287.79, 0.034014/step, 1.16687 hours remaining, 71488 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127500 7256.7927 13005.5088 5838.2829 102.2885 -31475.4929 99999999.9999 0.0000 0.0000 8309.4985 99999999.9999 296.6887 99999999.9999 99999999.9999 297.3909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127550 3.34269e+13 -2.73279e+08 2253.26 -4.69634e+13 7.70911e+07 -1343.47 3.72944e+13 3.94994e+07 14711.1 GPRESSURE: 127550 3.34269e+13 -2.73278e+08 2259.56 -4.69634e+13 7.70911e+07 -1293.06 3.72944e+13 3.94994e+07 14736.7 PRESSAVG: 127550 3.34269e+13 -2.73279e+08 1762.39 -4.69634e+13 7.70917e+07 -1032.59 3.72944e+13 3.94993e+07 14449.1 GPRESSAVG: 127550 3.34269e+13 -2.73279e+08 1763.53 -4.69634e+13 7.70917e+07 -1038.7 3.72944e+13 3.94993e+07 14449.1 ENERGY: 127550 7237.1966 12941.0696 5859.0953 90.7024 -31442.8849 99999999.9999 0.0000 0.0000 8325.9008 99999999.9999 297.2743 99999999.9999 99999999.9999 297.3580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127600 3.34269e+13 -2.73279e+08 1287.97 -4.69634e+13 7.70913e+07 -414.253 3.72944e+13 3.94996e+07 15201.4 GPRESSURE: 127600 3.34269e+13 -2.73279e+08 1348.46 -4.69634e+13 7.70912e+07 -457.301 3.72944e+13 3.94996e+07 15225.9 PRESSAVG: 127600 3.34269e+13 -2.73278e+08 1789.13 -4.69634e+13 7.70913e+07 -1168.55 3.72944e+13 3.94997e+07 14210.7 GPRESSAVG: 127600 3.34269e+13 -2.73278e+08 1794.82 -4.69634e+13 7.70913e+07 -1162.01 3.72944e+13 3.94997e+07 14203.8 ENERGY: 127600 7156.4425 12983.9034 5847.3850 94.4115 -31486.6810 99999999.9999 0.0000 0.0000 8387.7533 99999999.9999 299.4827 99999999.9999 99999999.9999 297.4812 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127650 3.34269e+13 -2.73279e+08 1742.96 -4.69634e+13 7.70919e+07 -1062.72 3.72944e+13 3.94993e+07 14945.7 GPRESSURE: 127650 3.34269e+13 -2.73279e+08 1748.09 -4.69634e+13 7.70918e+07 -1142.88 3.72944e+13 3.94992e+07 14966.1 PRESSAVG: 127650 3.34269e+13 -2.73279e+08 1882.38 -4.69634e+13 7.70915e+07 -1270.03 3.72944e+13 3.94991e+07 14253.5 GPRESSAVG: 127650 3.34269e+13 -2.73279e+08 1879.91 -4.69634e+13 7.70915e+07 -1274.46 3.72944e+13 3.94991e+07 14252.8 ENERGY: 127650 7127.6663 12999.2815 5872.9743 86.0342 -31470.2192 99999999.9999 0.0000 0.0000 8377.5073 99999999.9999 299.1169 99999999.9999 99999999.9999 296.8938 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127700 3.34269e+13 -2.73279e+08 2199.55 -4.69634e+13 7.70925e+07 -798.784 3.72944e+13 3.94989e+07 14355.6 GPRESSURE: 127700 3.34269e+13 -2.73278e+08 2179.43 -4.69634e+13 7.70925e+07 -791.761 3.72944e+13 3.94989e+07 14338.7 PRESSAVG: 127700 3.34269e+13 -2.73279e+08 1937.71 -4.69634e+13 7.70914e+07 -1451.95 3.72944e+13 3.94994e+07 14413.8 GPRESSAVG: 127700 3.34269e+13 -2.73279e+08 1940.54 -4.69634e+13 7.70914e+07 -1453.47 3.72944e+13 3.94994e+07 14409.2 ENERGY: 127700 7165.1794 13032.9704 5893.0178 87.4448 -31477.5428 99999999.9999 0.0000 0.0000 8373.6127 99999999.9999 298.9778 99999999.9999 99999999.9999 298.8351 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127750 3.34269e+13 -2.73279e+08 2317.03 -4.69634e+13 7.70926e+07 -1318.63 3.72944e+13 3.9499e+07 13245.2 GPRESSURE: 127750 3.34269e+13 -2.73279e+08 2335.49 -4.69634e+13 7.70926e+07 -1263.48 3.72944e+13 3.9499e+07 13250.1 PRESSAVG: 127750 3.34269e+13 -2.73279e+08 1968.65 -4.69634e+13 7.70917e+07 -1107.29 3.72944e+13 3.94991e+07 13911 GPRESSAVG: 127750 3.34269e+13 -2.73279e+08 1969.6 -4.69634e+13 7.70917e+07 -1106.15 3.72944e+13 3.94991e+07 13904.7 ENERGY: 127750 7164.7042 12913.2740 5842.6230 82.6435 -31474.8967 99999999.9999 0.0000 0.0000 8544.9844 99999999.9999 305.0966 99999999.9999 99999999.9999 299.8048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127800 3.34269e+13 -2.73279e+08 2131.65 -4.69634e+13 7.70922e+07 -1934.66 3.72944e+13 3.95e+07 14663.3 GPRESSURE: 127800 3.34269e+13 -2.73279e+08 2176.21 -4.69634e+13 7.70922e+07 -1881.96 3.72944e+13 3.95e+07 14603 PRESSAVG: 127800 3.34269e+13 -2.73279e+08 1885.3 -4.69634e+13 7.70917e+07 -1364.62 3.72944e+13 3.94995e+07 14440.1 GPRESSAVG: 127800 3.34269e+13 -2.73279e+08 1883.93 -4.69634e+13 7.70917e+07 -1363.23 3.72944e+13 3.94995e+07 14434.7 ENERGY: 127800 7224.3025 12917.4614 5819.2137 95.9412 -31481.8509 99999999.9999 0.0000 0.0000 8451.9896 99999999.9999 301.7763 99999999.9999 99999999.9999 299.7815 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127850 3.34269e+13 -2.73279e+08 1547.75 -4.69634e+13 7.70908e+07 -936.455 3.72944e+13 3.95005e+07 14059.1 GPRESSURE: 127850 3.34269e+13 -2.73279e+08 1548.85 -4.69634e+13 7.7091e+07 -1046.03 3.72944e+13 3.95005e+07 13974 PRESSAVG: 127850 3.34269e+13 -2.73279e+08 1939.54 -4.69634e+13 7.70916e+07 -1206.64 3.72944e+13 3.94992e+07 14078.5 GPRESSAVG: 127850 3.34269e+13 -2.73279e+08 1938.33 -4.69634e+13 7.70916e+07 -1210.03 3.72944e+13 3.94992e+07 14077.7 ENERGY: 127850 7235.3861 13058.9662 5845.1498 83.6708 -31468.4339 99999999.9999 0.0000 0.0000 8343.7440 99999999.9999 297.9114 99999999.9999 99999999.9999 299.3447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127900 3.34269e+13 -2.73278e+08 1966.21 -4.69634e+13 7.70913e+07 -1141.82 3.72944e+13 3.94997e+07 13708.3 GPRESSURE: 127900 3.34269e+13 -2.73279e+08 1929.5 -4.69634e+13 7.70913e+07 -1097.99 3.72944e+13 3.94996e+07 13649 PRESSAVG: 127900 3.34269e+13 -2.73278e+08 2024.01 -4.69634e+13 7.70913e+07 -1384.38 3.72944e+13 3.94993e+07 14202.6 GPRESSAVG: 127900 3.34269e+13 -2.73278e+08 2022.91 -4.69634e+13 7.70913e+07 -1383.91 3.72944e+13 3.94993e+07 14193.5 ENERGY: 127900 7206.4041 13027.7876 5846.7903 95.3287 -31438.7146 99999999.9999 0.0000 0.0000 8405.3383 99999999.9999 300.1106 99999999.9999 99999999.9999 300.3438 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 127950 3.34269e+13 -2.73279e+08 2110.31 -4.69634e+13 7.70913e+07 -688.714 3.72944e+13 3.94981e+07 14772.8 GPRESSURE: 127950 3.34269e+13 -2.73279e+08 2181.12 -4.69634e+13 7.70913e+07 -625.995 3.72944e+13 3.94981e+07 14838.2 PRESSAVG: 127950 3.34269e+13 -2.73279e+08 2067.49 -4.69634e+13 7.70915e+07 -1109.98 3.72944e+13 3.94994e+07 14402.8 GPRESSAVG: 127950 3.34269e+13 -2.73279e+08 2067.22 -4.69634e+13 7.70915e+07 -1109.31 3.72944e+13 3.94994e+07 14402.9 ENERGY: 127950 7228.1448 12952.1656 5858.8224 93.3253 -31443.4142 99999999.9999 0.0000 0.0000 8474.9371 99999999.9999 302.5956 99999999.9999 99999999.9999 299.3530 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128000 3.34269e+13 -2.73278e+08 2006.6 -4.69634e+13 7.70924e+07 -1123.76 3.72944e+13 3.95005e+07 14332.4 GPRESSURE: 128000 3.34269e+13 -2.73278e+08 2021.67 -4.69634e+13 7.70925e+07 -1114.82 3.72944e+13 3.95004e+07 14308.3 PRESSAVG: 128000 3.34269e+13 -2.73279e+08 2020.58 -4.69634e+13 7.70912e+07 -1252.4 3.72944e+13 3.94998e+07 14481.8 GPRESSAVG: 128000 3.34269e+13 -2.73279e+08 2022.34 -4.69634e+13 7.70912e+07 -1256.62 3.72944e+13 3.94998e+07 14479.3 TIMING: 128000 CPU: 4304.67, 0.0337574/step Wall: 4304.67, 0.0337574/step, 1.15338 hours remaining, 71547 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128000 7221.2965 13050.1219 5853.5026 81.0252 -31438.2115 99999999.9999 0.0000 0.0000 8386.8954 99999999.9999 299.4521 99999999.9999 99999999.9999 301.5461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 PRESSURE: 128050 3.34269e+13 -2.73279e+08 1483.17 -4.69634e+13 7.70919e+07 -1799.18 3.72944e+13 3.94985e+07 14171.7 GPRESSURE: 128050 3.34269e+13 -2.73279e+08 1410.64 -4.69634e+13 7.70919e+07 -1852.88 3.72944e+13 3.94986e+07 14109 PRESSAVG: 128050 3.34269e+13 -2.73279e+08 1665.45 -4.69634e+13 7.70912e+07 -1288.33 3.72944e+13 3.9499e+07 14022.2 GPRESSAVG: 128050 3.34269e+13 -2.73279e+08 1663.02 -4.69634e+13 7.70912e+07 -1289.03 3.72944e+13 3.9499e+07 14016.5 ENERGY: 128050 7167.9393 13101.8262 5833.2369 93.7538 -31454.1047 99999999.9999 0.0000 0.0000 8414.0850 99999999.9999 300.4229 99999999.9999 99999999.9999 301.1227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128100 3.34269e+13 -2.73279e+08 2428.79 -4.69634e+13 7.7091e+07 -1057.42 3.72944e+13 3.94993e+07 15045.9 GPRESSURE: 128100 3.34269e+13 -2.73279e+08 2375.5 -4.69634e+13 7.70909e+07 -967.706 3.72944e+13 3.94993e+07 15097.8 PRESSAVG: 128100 3.34269e+13 -2.73279e+08 2011.65 -4.69634e+13 7.70913e+07 -1309.95 3.72944e+13 3.94995e+07 14215.2 GPRESSAVG: 128100 3.34269e+13 -2.73279e+08 2012 -4.69634e+13 7.70913e+07 -1305.14 3.72944e+13 3.94995e+07 14213.4 ENERGY: 128100 7215.1821 13072.3558 5855.4714 82.4731 -31465.0665 99999999.9999 0.0000 0.0000 8391.9232 99999999.9999 299.6316 99999999.9999 99999999.9999 300.6581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128150 3.34269e+13 -2.73279e+08 2162.45 -4.69634e+13 7.70914e+07 -1804.59 3.72944e+13 3.94998e+07 12834.2 GPRESSURE: 128150 3.34269e+13 -2.73279e+08 2116.5 -4.69634e+13 7.70914e+07 -1793.16 3.72944e+13 3.94998e+07 12821.8 PRESSAVG: 128150 3.34269e+13 -2.73278e+08 1818.03 -4.69634e+13 7.70915e+07 -1503.36 3.72944e+13 3.94994e+07 14299.4 GPRESSAVG: 128150 3.34269e+13 -2.73278e+08 1819.28 -4.69634e+13 7.70915e+07 -1506.21 3.72944e+13 3.94994e+07 14301.5 ENERGY: 128150 7215.2293 13020.8271 5804.4417 94.8832 -31459.6071 99999999.9999 0.0000 0.0000 8380.8254 99999999.9999 299.2354 99999999.9999 99999999.9999 299.4351 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128200 3.34269e+13 -2.73278e+08 1864.05 -4.69634e+13 7.70916e+07 -941.589 3.72944e+13 3.95e+07 13664.4 GPRESSURE: 128200 3.34269e+13 -2.73278e+08 1829.57 -4.69634e+13 7.70916e+07 -888.405 3.72944e+13 3.95e+07 13667.4 PRESSAVG: 128200 3.34269e+13 -2.73279e+08 2000.74 -4.69634e+13 7.70917e+07 -1118.72 3.72944e+13 3.94994e+07 14029.5 GPRESSAVG: 128200 3.34269e+13 -2.73279e+08 1999.4 -4.69634e+13 7.70917e+07 -1118.83 3.72944e+13 3.94994e+07 14024.9 ENERGY: 128200 7160.6219 13080.1842 5800.8939 95.8499 -31478.5169 99999999.9999 0.0000 0.0000 8451.8634 99999999.9999 301.7718 99999999.9999 99999999.9999 299.1747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128250 3.34269e+13 -2.73278e+08 2484.74 -4.69634e+13 7.70905e+07 -1365.03 3.72944e+13 3.94991e+07 14379.1 GPRESSURE: 128250 3.34269e+13 -2.73278e+08 2468.39 -4.69634e+13 7.70905e+07 -1333.79 3.72944e+13 3.94992e+07 14346.8 PRESSAVG: 128250 3.34269e+13 -2.73278e+08 1915.68 -4.69634e+13 7.70915e+07 -1266.54 3.72944e+13 3.94997e+07 14082.5 GPRESSAVG: 128250 3.34269e+13 -2.73278e+08 1916.59 -4.69634e+13 7.70915e+07 -1266.61 3.72944e+13 3.94997e+07 14080.1 ENERGY: 128250 7171.0162 13091.7518 5816.1780 91.7344 -31488.8234 99999999.9999 0.0000 0.0000 8410.1863 99999999.9999 300.2837 99999999.9999 99999999.9999 299.8583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128300 3.34269e+13 -2.73278e+08 2114.5 -4.69634e+13 7.70915e+07 -1255.45 3.72944e+13 3.94986e+07 14322.6 GPRESSURE: 128300 3.34269e+13 -2.73278e+08 2137.56 -4.69634e+13 7.70915e+07 -1204.65 3.72944e+13 3.94986e+07 14294.5 PRESSAVG: 128300 3.34269e+13 -2.73278e+08 1944.11 -4.69634e+13 7.7091e+07 -1234.19 3.72944e+13 3.94996e+07 14621.6 GPRESSAVG: 128300 3.34269e+13 -2.73278e+08 1946.41 -4.69634e+13 7.7091e+07 -1229.75 3.72944e+13 3.94996e+07 14618.2 ENERGY: 128300 7229.7029 13003.3362 5805.6790 92.7244 -31469.6943 99999999.9999 0.0000 0.0000 8428.4572 99999999.9999 300.9360 99999999.9999 99999999.9999 299.8162 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128350 3.34269e+13 -2.73279e+08 1996.61 -4.69634e+13 7.70919e+07 -688.94 3.72944e+13 3.95008e+07 14379.1 GPRESSURE: 128350 3.34269e+13 -2.73278e+08 1964.51 -4.69634e+13 7.70919e+07 -692.827 3.72944e+13 3.95008e+07 14425 PRESSAVG: 128350 3.34269e+13 -2.73278e+08 1949.08 -4.69634e+13 7.70918e+07 -1208.71 3.72944e+13 3.94994e+07 13828.5 GPRESSAVG: 128350 3.34269e+13 -2.73278e+08 1948.84 -4.69634e+13 7.70918e+07 -1210.49 3.72944e+13 3.94994e+07 13826.5 ENERGY: 128350 7238.5165 13054.9086 5810.0416 95.5485 -31491.9448 99999999.9999 0.0000 0.0000 8302.4580 99999999.9999 296.4373 99999999.9999 99999999.9999 298.7926 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4344.1 LOAD: AVG 2.99462 MAX 3.34233 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.962501 LDB: TIME 4344.1 LOAD: AVG 2.99462 MAX 3.04924 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.962501 PRESSURE: 128400 3.34269e+13 -2.73279e+08 2140.23 -4.69634e+13 7.70917e+07 -1554.62 3.72944e+13 3.94979e+07 13925.9 GPRESSURE: 128400 3.34269e+13 -2.73279e+08 2147.3 -4.69634e+13 7.70916e+07 -1514.37 3.72944e+13 3.94979e+07 13894.7 PRESSAVG: 128400 3.34269e+13 -2.73279e+08 1940.86 -4.69634e+13 7.70916e+07 -1327.47 3.72944e+13 3.94988e+07 14228.5 GPRESSAVG: 128400 3.34269e+13 -2.73279e+08 1940.91 -4.69634e+13 7.70916e+07 -1329.62 3.72944e+13 3.94988e+07 14224.2 ENERGY: 128400 7154.2870 12922.6999 5886.2795 86.4392 -31460.9181 99999999.9999 0.0000 0.0000 8435.9630 99999999.9999 301.2040 99999999.9999 99999999.9999 298.6932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128450 3.34269e+13 -2.73279e+08 1753.82 -4.69634e+13 7.70903e+07 -1320.68 3.72944e+13 3.94968e+07 15255.6 GPRESSURE: 128450 3.34269e+13 -2.73279e+08 1657.39 -4.69634e+13 7.70903e+07 -1352.29 3.72944e+13 3.94967e+07 15176.6 PRESSAVG: 128450 3.34269e+13 -2.73278e+08 1875.14 -4.69634e+13 7.70917e+07 -1521.13 3.72944e+13 3.9499e+07 14441.5 GPRESSAVG: 128450 3.34269e+13 -2.73278e+08 1873.8 -4.69634e+13 7.70917e+07 -1520.33 3.72944e+13 3.9499e+07 14437 ENERGY: 128450 7184.0937 13018.2446 5838.9213 81.3328 -31465.4722 99999999.9999 0.0000 0.0000 8440.0461 99999999.9999 301.3498 99999999.9999 99999999.9999 299.5104 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128500 3.34269e+13 -2.73279e+08 1674.77 -4.69634e+13 7.70917e+07 -1490.97 3.72944e+13 3.9499e+07 13724.1 GPRESSURE: 128500 3.34269e+13 -2.73279e+08 1753.43 -4.69634e+13 7.70917e+07 -1496.05 3.72944e+13 3.9499e+07 13780.4 PRESSAVG: 128500 3.34269e+13 -2.73279e+08 1725.84 -4.69634e+13 7.70916e+07 -1327.49 3.72944e+13 3.94985e+07 14365.1 GPRESSAVG: 128500 3.34269e+13 -2.73279e+08 1725.88 -4.69634e+13 7.70916e+07 -1324.67 3.72944e+13 3.94985e+07 14363.8 TIMING: 128500 CPU: 4321.49, 0.0336291/step Wall: 4321.49, 0.0336291/step, 1.14432 hours remaining, 71518 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128500 7163.4375 13067.8430 5852.6738 94.1961 -31479.1757 99999999.9999 0.0000 0.0000 8381.2756 99999999.9999 299.2514 99999999.9999 99999999.9999 299.1493 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128550 3.34269e+13 -2.73279e+08 2199.64 -4.69634e+13 7.70918e+07 -717.601 3.72944e+13 3.94996e+07 16032.7 GPRESSURE: 128550 3.34269e+13 -2.73279e+08 2099.04 -4.69634e+13 7.70919e+07 -659.954 3.72944e+13 3.94996e+07 15962.3 PRESSAVG: 128550 3.34269e+13 -2.73279e+08 2045.84 -4.69634e+13 7.70914e+07 -1183.57 3.72944e+13 3.94992e+07 14409.1 GPRESSAVG: 128550 3.34269e+13 -2.73279e+08 2049.76 -4.69634e+13 7.70914e+07 -1185.8 3.72944e+13 3.94992e+07 14401.5 ENERGY: 128550 7202.9732 13101.9682 5855.7418 95.3945 -31463.0320 99999999.9999 0.0000 0.0000 8328.0277 99999999.9999 297.3502 99999999.9999 99999999.9999 299.5372 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128600 3.34269e+13 -2.73278e+08 1817.46 -4.69634e+13 7.70916e+07 -1448.58 3.72944e+13 3.94985e+07 12715.4 GPRESSURE: 128600 3.34269e+13 -2.73278e+08 1853.45 -4.69634e+13 7.70916e+07 -1382.09 3.72944e+13 3.94984e+07 12694.7 PRESSAVG: 128600 3.34269e+13 -2.73279e+08 2097.52 -4.69634e+13 7.70918e+07 -1239.63 3.72944e+13 3.94994e+07 14340.1 GPRESSAVG: 128600 3.34269e+13 -2.73279e+08 2092.25 -4.69634e+13 7.70918e+07 -1241.53 3.72944e+13 3.94994e+07 14334.3 ENERGY: 128600 7262.2329 13126.7425 5833.4713 91.0208 -31461.2994 99999999.9999 0.0000 0.0000 8337.8096 99999999.9999 297.6995 99999999.9999 99999999.9999 300.7324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128650 3.34269e+13 -2.73279e+08 1079.21 -4.69634e+13 7.70907e+07 -923.011 3.72944e+13 3.94986e+07 15288.5 GPRESSURE: 128650 3.34269e+13 -2.73279e+08 1119.16 -4.69634e+13 7.70907e+07 -877.379 3.72944e+13 3.94987e+07 15246.2 PRESSAVG: 128650 3.34269e+13 -2.73279e+08 1947.11 -4.69634e+13 7.70913e+07 -1220.39 3.72944e+13 3.9499e+07 13977.6 GPRESSAVG: 128650 3.34269e+13 -2.73279e+08 1952.38 -4.69634e+13 7.70913e+07 -1215.91 3.72944e+13 3.9499e+07 13978.5 ENERGY: 128650 7279.4784 13050.8836 5860.5537 88.5856 -31513.8100 99999999.9999 0.0000 0.0000 8449.3435 99999999.9999 301.6818 99999999.9999 99999999.9999 301.8325 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128700 3.34269e+13 -2.73279e+08 2270.59 -4.69634e+13 7.70911e+07 -1349.32 3.72944e+13 3.94998e+07 13860.5 GPRESSURE: 128700 3.34269e+13 -2.73279e+08 2211.34 -4.69634e+13 7.70912e+07 -1345.77 3.72944e+13 3.94997e+07 13814.1 PRESSAVG: 128700 3.34269e+13 -2.73279e+08 1803.32 -4.69634e+13 7.70912e+07 -1302.05 3.72944e+13 3.94995e+07 14286.9 GPRESSAVG: 128700 3.34269e+13 -2.73279e+08 1797.77 -4.69634e+13 7.70912e+07 -1301.58 3.72944e+13 3.94995e+07 14278.2 ENERGY: 128700 7167.0195 13163.2166 5848.8486 100.6458 -31455.9265 99999999.9999 0.0000 0.0000 8441.2384 99999999.9999 301.3924 99999999.9999 99999999.9999 302.9456 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128750 3.34269e+13 -2.73278e+08 1957.25 -4.69634e+13 7.70904e+07 -907.167 3.72944e+13 3.95002e+07 13407.8 GPRESSURE: 128750 3.34269e+13 -2.73278e+08 2012.58 -4.69634e+13 7.70904e+07 -877.86 3.72944e+13 3.95002e+07 13442.5 PRESSAVG: 128750 3.34269e+13 -2.73279e+08 2098.98 -4.69634e+13 7.70913e+07 -1163.94 3.72944e+13 3.94994e+07 14351.1 GPRESSAVG: 128750 3.34269e+13 -2.73279e+08 2097.93 -4.69634e+13 7.70913e+07 -1164.08 3.72944e+13 3.94994e+07 14352.6 ENERGY: 128750 7233.2916 13075.8232 5836.3797 90.8884 -31458.9438 99999999.9999 0.0000 0.0000 8439.3133 99999999.9999 301.3237 99999999.9999 99999999.9999 302.1946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128800 3.34269e+13 -2.73279e+08 1231.84 -4.69634e+13 7.70909e+07 -1782.47 3.72944e+13 3.94981e+07 15023.9 GPRESSURE: 128800 3.34269e+13 -2.73279e+08 1300.63 -4.69634e+13 7.7091e+07 -1703.58 3.72944e+13 3.94981e+07 14911.5 PRESSAVG: 128800 3.34269e+13 -2.73279e+08 1788.41 -4.69634e+13 7.70916e+07 -1265.09 3.72944e+13 3.94994e+07 14557.9 GPRESSAVG: 128800 3.34269e+13 -2.73279e+08 1794.41 -4.69634e+13 7.70916e+07 -1267.73 3.72944e+13 3.94994e+07 14551.6 ENERGY: 128800 7237.5621 13146.8678 5831.0418 96.6760 -31472.9697 99999999.9999 0.0000 0.0000 8372.4176 99999999.9999 298.9352 99999999.9999 99999999.9999 299.8866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128850 3.34269e+13 -2.73279e+08 2416.92 -4.69634e+13 7.70915e+07 -1583.93 3.72944e+13 3.94976e+07 14065.4 GPRESSURE: 128850 3.34269e+13 -2.73278e+08 2371.2 -4.69634e+13 7.70915e+07 -1533.83 3.72944e+13 3.94976e+07 14098.4 PRESSAVG: 128850 3.34269e+13 -2.73278e+08 1968.71 -4.69634e+13 7.70913e+07 -1445.15 3.72944e+13 3.94988e+07 13772.8 GPRESSAVG: 128850 3.34269e+13 -2.73278e+08 1966.28 -4.69634e+13 7.70913e+07 -1444.17 3.72944e+13 3.94988e+07 13770 ENERGY: 128850 7267.3933 13057.7929 5869.5076 90.2613 -31461.4437 99999999.9999 0.0000 0.0000 8449.5592 99999999.9999 301.6895 99999999.9999 99999999.9999 301.5562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128900 3.34269e+13 -2.73279e+08 1205.83 -4.69634e+13 7.70923e+07 -1171.11 3.72944e+13 3.95004e+07 15012.4 GPRESSURE: 128900 3.34269e+13 -2.73279e+08 1208.45 -4.69634e+13 7.70923e+07 -1210.27 3.72944e+13 3.95003e+07 15022.8 PRESSAVG: 128900 3.34269e+13 -2.73279e+08 1773.83 -4.69634e+13 7.70918e+07 -1444.09 3.72944e+13 3.94989e+07 14499.6 GPRESSAVG: 128900 3.34269e+13 -2.73279e+08 1774.2 -4.69634e+13 7.70918e+07 -1441.94 3.72944e+13 3.94989e+07 14496.2 ENERGY: 128900 7189.8181 13142.3009 5872.2543 116.0919 -31464.1985 99999999.9999 0.0000 0.0000 8462.2236 99999999.9999 302.1417 99999999.9999 99999999.9999 303.1239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 128950 3.34269e+13 -2.73279e+08 2048.02 -4.69634e+13 7.70926e+07 -573.291 3.72944e+13 3.94995e+07 13518 GPRESSURE: 128950 3.34269e+13 -2.73279e+08 2098.14 -4.69634e+13 7.70926e+07 -526.493 3.72944e+13 3.94995e+07 13547.7 PRESSAVG: 128950 3.34269e+13 -2.73279e+08 2038.99 -4.69634e+13 7.70914e+07 -921.723 3.72944e+13 3.94994e+07 14375.5 GPRESSAVG: 128950 3.34269e+13 -2.73279e+08 2034.98 -4.69634e+13 7.70914e+07 -920.049 3.72944e+13 3.94994e+07 14372.4 ENERGY: 128950 7140.1489 13058.2346 5861.3033 92.0398 -31460.7050 99999999.9999 0.0000 0.0000 8468.7740 99999999.9999 302.3755 99999999.9999 99999999.9999 302.0305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129000 3.34269e+13 -2.73279e+08 1622.38 -4.69634e+13 7.70921e+07 -1053.67 3.72944e+13 3.94991e+07 14445.1 GPRESSURE: 129000 3.34269e+13 -2.73279e+08 1602.3 -4.69634e+13 7.70921e+07 -1069.9 3.72944e+13 3.9499e+07 14523.2 PRESSAVG: 129000 3.34269e+13 -2.73279e+08 1957.34 -4.69634e+13 7.70916e+07 -1047.54 3.72944e+13 3.94993e+07 14112.6 GPRESSAVG: 129000 3.34269e+13 -2.73279e+08 1954.9 -4.69634e+13 7.70916e+07 -1048.56 3.72944e+13 3.94993e+07 14108.1 TIMING: 129000 CPU: 4338.15, 0.0333271/step Wall: 4338.15, 0.0333271/step, 1.12942 hours remaining, 71622 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129000 7195.2162 12999.8049 5833.6893 93.9016 -31435.6127 99999999.9999 0.0000 0.0000 8480.5705 99999999.9999 302.7967 99999999.9999 99999999.9999 301.2266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129050 3.34269e+13 -2.73278e+08 2248.45 -4.69634e+13 7.70917e+07 -1094.44 3.72944e+13 3.94985e+07 14787.2 GPRESSURE: 129050 3.34269e+13 -2.73278e+08 2177.95 -4.69634e+13 7.70917e+07 -1148.87 3.72944e+13 3.94986e+07 14830.9 PRESSAVG: 129050 3.34269e+13 -2.73279e+08 1887.46 -4.69634e+13 7.70913e+07 -1239.15 3.72944e+13 3.94994e+07 14081.5 GPRESSAVG: 129050 3.34269e+13 -2.73279e+08 1888.41 -4.69634e+13 7.70913e+07 -1241.71 3.72944e+13 3.94994e+07 14079 ENERGY: 129050 7251.0626 13124.0025 5784.2266 94.5653 -31425.2310 99999999.9999 0.0000 0.0000 8359.7032 99999999.9999 298.4812 99999999.9999 99999999.9999 300.6388 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129100 3.34269e+13 -2.73278e+08 1815.63 -4.69634e+13 7.70914e+07 -2281.01 3.72944e+13 3.94997e+07 14743.4 GPRESSURE: 129100 3.34269e+13 -2.73278e+08 1832.94 -4.69634e+13 7.70915e+07 -2360.3 3.72944e+13 3.94996e+07 14708.8 PRESSAVG: 129100 3.34269e+13 -2.73279e+08 1821.05 -4.69634e+13 7.70914e+07 -1413.78 3.72944e+13 3.94992e+07 14141 GPRESSAVG: 129100 3.34269e+13 -2.73279e+08 1820.99 -4.69634e+13 7.70914e+07 -1415.3 3.72944e+13 3.94992e+07 14135.9 ENERGY: 129100 7221.5492 13088.8238 5835.1598 94.4599 -31463.0533 99999999.9999 0.0000 0.0000 8395.0221 99999999.9999 299.7423 99999999.9999 99999999.9999 301.9304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129150 3.34269e+13 -2.73278e+08 2802.54 -4.69634e+13 7.70916e+07 -1000.08 3.72944e+13 3.94992e+07 14856 GPRESSURE: 129150 3.34269e+13 -2.73278e+08 2802.57 -4.69634e+13 7.70916e+07 -986.475 3.72944e+13 3.94991e+07 14927.4 PRESSAVG: 129150 3.34269e+13 -2.73278e+08 1948.09 -4.69634e+13 7.70916e+07 -1489.03 3.72944e+13 3.94993e+07 14361.3 GPRESSAVG: 129150 3.34269e+13 -2.73278e+08 1948.37 -4.69634e+13 7.70916e+07 -1485.58 3.72944e+13 3.94993e+07 14357.6 ENERGY: 129150 7196.4361 13029.2428 5821.2800 100.0224 -31442.3620 99999999.9999 0.0000 0.0000 8439.4083 99999999.9999 301.3271 99999999.9999 99999999.9999 302.1703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129200 3.34269e+13 -2.73279e+08 1466.6 -4.69634e+13 7.70914e+07 -912.854 3.72944e+13 3.94982e+07 14269.3 GPRESSURE: 129200 3.34269e+13 -2.73279e+08 1485.65 -4.69634e+13 7.70914e+07 -913.308 3.72944e+13 3.94982e+07 14204.8 PRESSAVG: 129200 3.34269e+13 -2.73279e+08 2068.06 -4.69634e+13 7.70917e+07 -1090.71 3.72944e+13 3.94996e+07 14108.2 GPRESSAVG: 129200 3.34269e+13 -2.73279e+08 2067.97 -4.69634e+13 7.70917e+07 -1090.76 3.72944e+13 3.94996e+07 14106.2 ENERGY: 129200 7236.5388 13035.3583 5881.5107 82.6529 -31432.4114 99999999.9999 0.0000 0.0000 8487.7177 99999999.9999 303.0519 99999999.9999 99999999.9999 301.7832 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129250 3.34269e+13 -2.73279e+08 1899.38 -4.69634e+13 7.70901e+07 -1353.79 3.72944e+13 3.94999e+07 14573.5 GPRESSURE: 129250 3.34269e+13 -2.73279e+08 1826.63 -4.69634e+13 7.70901e+07 -1349.81 3.72944e+13 3.95e+07 14566.9 PRESSAVG: 129250 3.34269e+13 -2.73279e+08 1978.08 -4.69634e+13 7.70914e+07 -1354.41 3.72944e+13 3.94994e+07 14406.6 GPRESSAVG: 129250 3.34269e+13 -2.73279e+08 1980.48 -4.69634e+13 7.70914e+07 -1355.59 3.72944e+13 3.94994e+07 14403.6 ENERGY: 129250 7232.9950 13076.2396 5875.4776 86.5692 -31458.3364 99999999.9999 0.0000 0.0000 8412.7555 99999999.9999 300.3754 99999999.9999 99999999.9999 302.1348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129300 3.34269e+13 -2.73279e+08 1742.64 -4.69634e+13 7.7092e+07 -1481.04 3.72944e+13 3.94993e+07 13556.5 GPRESSURE: 129300 3.34269e+13 -2.73279e+08 1774.92 -4.69634e+13 7.7092e+07 -1509.42 3.72944e+13 3.94993e+07 13590.8 PRESSAVG: 129300 3.34269e+13 -2.73279e+08 1920.87 -4.69634e+13 7.70916e+07 -1344.03 3.72944e+13 3.94996e+07 14489.2 GPRESSAVG: 129300 3.34269e+13 -2.73279e+08 1920.38 -4.69634e+13 7.70916e+07 -1337.87 3.72944e+13 3.94996e+07 14487.8 ENERGY: 129300 7203.2843 12951.5245 5864.4506 86.3227 -31440.0822 99999999.9999 0.0000 0.0000 8504.9884 99999999.9999 303.6686 99999999.9999 99999999.9999 302.0600 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129350 3.34269e+13 -2.73278e+08 1811.33 -4.69634e+13 7.70906e+07 -1282.84 3.72944e+13 3.95002e+07 14015.3 GPRESSURE: 129350 3.34269e+13 -2.73278e+08 1834.19 -4.69634e+13 7.70906e+07 -1315.81 3.72944e+13 3.95003e+07 14038.1 PRESSAVG: 129350 3.34269e+13 -2.73279e+08 1770.68 -4.69634e+13 7.70914e+07 -1193.19 3.72944e+13 3.94992e+07 14469 GPRESSAVG: 129350 3.34269e+13 -2.73279e+08 1770.07 -4.69634e+13 7.70914e+07 -1193.94 3.72944e+13 3.94992e+07 14463.9 ENERGY: 129350 7212.5080 13176.0860 5824.3480 79.4687 -31460.8491 99999999.9999 0.0000 0.0000 8420.0221 99999999.9999 300.6349 99999999.9999 99999999.9999 302.4100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129400 3.34269e+13 -2.73279e+08 1362.23 -4.69634e+13 7.70921e+07 -633.853 3.72944e+13 3.94996e+07 14273.5 GPRESSURE: 129400 3.34269e+13 -2.73279e+08 1441.37 -4.69634e+13 7.7092e+07 -636.246 3.72944e+13 3.94996e+07 14256 PRESSAVG: 129400 3.34269e+13 -2.73278e+08 1942.13 -4.69634e+13 7.70916e+07 -1173.4 3.72944e+13 3.94989e+07 14047.1 GPRESSAVG: 129400 3.34269e+13 -2.73278e+08 1946.99 -4.69634e+13 7.70916e+07 -1174.63 3.72944e+13 3.94989e+07 14046.7 ENERGY: 129400 7188.7042 13090.1086 5838.5626 101.4890 -31495.6325 99999999.9999 0.0000 0.0000 8524.5534 99999999.9999 304.3671 99999999.9999 99999999.9999 303.1373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129450 3.34269e+13 -2.73279e+08 1782.34 -4.69634e+13 7.70914e+07 -1364.95 3.72944e+13 3.94984e+07 14382.9 GPRESSURE: 129450 3.34269e+13 -2.73279e+08 1845.41 -4.69634e+13 7.70914e+07 -1332.76 3.72944e+13 3.94984e+07 14369.8 PRESSAVG: 129450 3.34269e+13 -2.73279e+08 2156.53 -4.69634e+13 7.7092e+07 -1326.79 3.72944e+13 3.94994e+07 14343.7 GPRESSAVG: 129450 3.34269e+13 -2.73279e+08 2151.8 -4.69634e+13 7.7092e+07 -1324.87 3.72944e+13 3.94994e+07 14337.2 ENERGY: 129450 7192.0584 13143.3994 5820.4634 88.5856 -31462.4620 99999999.9999 0.0000 0.0000 8443.1978 99999999.9999 301.4624 99999999.9999 99999999.9999 302.8734 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129500 3.34269e+13 -2.73279e+08 1454.44 -4.69634e+13 7.70915e+07 -1574.72 3.72944e+13 3.94999e+07 14778.2 GPRESSURE: 129500 3.34269e+13 -2.73279e+08 1411.15 -4.69634e+13 7.70916e+07 -1633.61 3.72944e+13 3.94999e+07 14785.4 PRESSAVG: 129500 3.34269e+13 -2.73278e+08 1744.16 -4.69634e+13 7.7091e+07 -1177.42 3.72944e+13 3.94995e+07 14189.3 GPRESSAVG: 129500 3.34269e+13 -2.73278e+08 1747.38 -4.69634e+13 7.7091e+07 -1179.3 3.72944e+13 3.94995e+07 14186.1 TIMING: 129500 CPU: 4354.79, 0.033273/step Wall: 4354.79, 0.033273/step, 1.12296 hours remaining, 71645 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129500 7204.2108 13103.6340 5800.6413 82.4414 -31440.7890 99999999.9999 0.0000 0.0000 8503.0662 99999999.9999 303.5999 99999999.9999 99999999.9999 303.4902 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129550 3.34269e+13 -2.73279e+08 2027.23 -4.69634e+13 7.70926e+07 -2305.81 3.72944e+13 3.94984e+07 14291.3 GPRESSURE: 129550 3.34269e+13 -2.73279e+08 1999.77 -4.69634e+13 7.70925e+07 -2305.02 3.72944e+13 3.94984e+07 14290 PRESSAVG: 129550 3.34269e+13 -2.73279e+08 1727.44 -4.69634e+13 7.70918e+07 -1392.9 3.72944e+13 3.94995e+07 14429.8 GPRESSAVG: 129550 3.34269e+13 -2.73279e+08 1723.49 -4.69634e+13 7.70918e+07 -1397.47 3.72944e+13 3.94995e+07 14429 ENERGY: 129550 7178.9209 13079.8352 5845.1022 89.7857 -31457.3087 99999999.9999 0.0000 0.0000 8539.0432 99999999.9999 304.8845 99999999.9999 99999999.9999 302.5657 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129600 3.34269e+13 -2.73279e+08 2179.35 -4.69634e+13 7.70904e+07 -1602.39 3.72944e+13 3.94988e+07 15087.2 GPRESSURE: 129600 3.34269e+13 -2.73279e+08 2186.84 -4.69634e+13 7.70905e+07 -1580.48 3.72944e+13 3.94989e+07 15136 PRESSAVG: 129600 3.34269e+13 -2.73279e+08 1795.24 -4.69634e+13 7.70911e+07 -1089.67 3.72944e+13 3.94997e+07 14345.1 GPRESSAVG: 129600 3.34269e+13 -2.73279e+08 1796.24 -4.69634e+13 7.70911e+07 -1081.86 3.72944e+13 3.94997e+07 14340.2 ENERGY: 129600 7182.7032 13079.3306 5850.7745 85.6690 -31469.1224 99999999.9999 0.0000 0.0000 8525.4579 99999999.9999 304.3994 99999999.9999 99999999.9999 303.2132 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129650 3.34269e+13 -2.73279e+08 1913.64 -4.69634e+13 7.70915e+07 -1698.35 3.72944e+13 3.94973e+07 13175.7 GPRESSURE: 129650 3.34269e+13 -2.73279e+08 1896.77 -4.69634e+13 7.70915e+07 -1697.52 3.72944e+13 3.94973e+07 13200.2 PRESSAVG: 129650 3.34269e+13 -2.73279e+08 1863.17 -4.69634e+13 7.70911e+07 -1192.82 3.72944e+13 3.94991e+07 14361.1 GPRESSAVG: 129650 3.34269e+13 -2.73279e+08 1862.81 -4.69634e+13 7.70911e+07 -1192.62 3.72944e+13 3.94991e+07 14365.3 ENERGY: 129650 7171.0774 13098.0289 5830.8380 84.0985 -31453.5494 99999999.9999 0.0000 0.0000 8445.5103 99999999.9999 301.5449 99999999.9999 99999999.9999 302.0398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129700 3.34269e+13 -2.73279e+08 2638.75 -4.69634e+13 7.70914e+07 -1546.54 3.72944e+13 3.94984e+07 14365.1 GPRESSURE: 129700 3.34269e+13 -2.73279e+08 2662.46 -4.69634e+13 7.70914e+07 -1644.21 3.72944e+13 3.94985e+07 14366.2 PRESSAVG: 129700 3.34269e+13 -2.73278e+08 1963.37 -4.69634e+13 7.70914e+07 -1417.07 3.72944e+13 3.94996e+07 14206.9 GPRESSAVG: 129700 3.34269e+13 -2.73278e+08 1962.5 -4.69634e+13 7.70914e+07 -1422.12 3.72944e+13 3.94996e+07 14196.4 ENERGY: 129700 7193.3485 13177.4798 5819.7373 83.3141 -31458.1172 99999999.9999 0.0000 0.0000 8351.2833 99999999.9999 298.1806 99999999.9999 99999999.9999 301.2000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129750 3.34269e+13 -2.73278e+08 2070.44 -4.69634e+13 7.70913e+07 -1462.62 3.72944e+13 3.95016e+07 14379.5 GPRESSURE: 129750 3.34269e+13 -2.73278e+08 2111 -4.69634e+13 7.70913e+07 -1383.72 3.72944e+13 3.95015e+07 14374 PRESSAVG: 129750 3.34269e+13 -2.73278e+08 1943.83 -4.69634e+13 7.70913e+07 -1561.52 3.72944e+13 3.94989e+07 14442.4 GPRESSAVG: 129750 3.34269e+13 -2.73278e+08 1944.84 -4.69634e+13 7.70913e+07 -1555.25 3.72944e+13 3.94989e+07 14441.5 ENERGY: 129750 7189.2692 12940.6556 5828.0164 91.1574 -31459.5271 99999999.9999 0.0000 0.0000 8519.6025 99999999.9999 304.1904 99999999.9999 99999999.9999 299.8594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129800 3.34269e+13 -2.73279e+08 1435.91 -4.69634e+13 7.7091e+07 -1339.17 3.72944e+13 3.94996e+07 14287.8 GPRESSURE: 129800 3.34269e+13 -2.73279e+08 1529.1 -4.69634e+13 7.7091e+07 -1333.92 3.72944e+13 3.94995e+07 14390 PRESSAVG: 129800 3.34269e+13 -2.73278e+08 1746.83 -4.69634e+13 7.70917e+07 -1356.76 3.72944e+13 3.94998e+07 14068.6 GPRESSAVG: 129800 3.34269e+13 -2.73278e+08 1749.06 -4.69634e+13 7.70917e+07 -1358.65 3.72944e+13 3.94998e+07 14070.4 ENERGY: 129800 7246.3969 13058.7801 5838.1743 111.4430 -31446.6913 99999999.9999 0.0000 0.0000 8381.0308 99999999.9999 299.2427 99999999.9999 99999999.9999 299.8408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129850 3.34269e+13 -2.73279e+08 1134.68 -4.69634e+13 7.70913e+07 -975.298 3.72944e+13 3.94983e+07 13930.1 GPRESSURE: 129850 3.34269e+13 -2.73279e+08 1137 -4.69634e+13 7.70913e+07 -957.107 3.72944e+13 3.94983e+07 13885 PRESSAVG: 129850 3.34269e+13 -2.73279e+08 1702.15 -4.69634e+13 7.70913e+07 -1116.85 3.72944e+13 3.9499e+07 14119.7 GPRESSAVG: 129850 3.34269e+13 -2.73279e+08 1701.56 -4.69634e+13 7.70913e+07 -1123.92 3.72944e+13 3.9499e+07 14115.6 ENERGY: 129850 7212.1110 13169.3236 5846.7850 96.6089 -31428.6301 99999999.9999 0.0000 0.0000 8302.2843 99999999.9999 296.4311 99999999.9999 99999999.9999 299.9692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129900 3.34269e+13 -2.73279e+08 2012.4 -4.69634e+13 7.70913e+07 -1035.62 3.72944e+13 3.95018e+07 13831.9 GPRESSURE: 129900 3.34269e+13 -2.73279e+08 1981.04 -4.69634e+13 7.70912e+07 -1039.3 3.72944e+13 3.95017e+07 13823.2 PRESSAVG: 129900 3.34269e+13 -2.73279e+08 1812.15 -4.69634e+13 7.70914e+07 -1282.56 3.72944e+13 3.94996e+07 14534.5 GPRESSAVG: 129900 3.34269e+13 -2.73279e+08 1809.69 -4.69634e+13 7.70914e+07 -1275 3.72944e+13 3.94996e+07 14528.3 ENERGY: 129900 7215.2376 13035.3337 5853.8183 86.5313 -31441.7915 99999999.9999 0.0000 0.0000 8350.5982 99999999.9999 298.1561 99999999.9999 99999999.9999 299.1178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 129950 3.34269e+13 -2.73278e+08 1886.31 -4.69634e+13 7.70921e+07 -769.595 3.72944e+13 3.95009e+07 13470.5 GPRESSURE: 129950 3.34269e+13 -2.73278e+08 1988.73 -4.69634e+13 7.70921e+07 -769.963 3.72944e+13 3.95009e+07 13457.8 PRESSAVG: 129950 3.34269e+13 -2.73279e+08 2007.39 -4.69634e+13 7.70916e+07 -1153.48 3.72944e+13 3.94996e+07 14280 GPRESSAVG: 129950 3.34269e+13 -2.73279e+08 2011.27 -4.69634e+13 7.70916e+07 -1158.16 3.72944e+13 3.94996e+07 14280.4 ENERGY: 129950 7208.8323 13055.2556 5819.4711 94.5889 -31441.0856 99999999.9999 0.0000 0.0000 8446.8307 99999999.9999 301.5921 99999999.9999 99999999.9999 300.7230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130000 3.34269e+13 -2.73279e+08 2101.35 -4.69634e+13 7.70923e+07 -1062.2 3.72944e+13 3.95e+07 14143.6 GPRESSURE: 130000 3.34269e+13 -2.73279e+08 2113.52 -4.69634e+13 7.70923e+07 -1025.28 3.72944e+13 3.95e+07 14044.6 PRESSAVG: 130000 3.34269e+13 -2.73279e+08 2130.66 -4.69634e+13 7.70916e+07 -1024.1 3.72944e+13 3.94996e+07 14134.2 GPRESSAVG: 130000 3.34269e+13 -2.73279e+08 2131.25 -4.69634e+13 7.70916e+07 -1021.37 3.72944e+13 3.94995e+07 14125.3 TIMING: 130000 CPU: 4371.5, 0.033436/step Wall: 4371.5, 0.033436/step, 1.12382 hours remaining, 71628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 7215.9614 13028.2348 5826.8177 94.2945 -31430.4931 99999999.9999 0.0000 0.0000 8443.5616 99999999.9999 301.4753 99999999.9999 99999999.9999 300.0569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130050 3.34269e+13 -2.73279e+08 1838.96 -4.69634e+13 7.70923e+07 -1636.47 3.72944e+13 3.94987e+07 14842.1 GPRESSURE: 130050 3.34269e+13 -2.73279e+08 1881.4 -4.69634e+13 7.70923e+07 -1628.43 3.72944e+13 3.94987e+07 14869.5 PRESSAVG: 130050 3.34269e+13 -2.73279e+08 1843.08 -4.69634e+13 7.70918e+07 -1376.89 3.72944e+13 3.94993e+07 14417.9 GPRESSAVG: 130050 3.34269e+13 -2.73279e+08 1841.32 -4.69634e+13 7.70918e+07 -1377.71 3.72944e+13 3.94993e+07 14415.7 ENERGY: 130050 7195.4232 13012.3364 5898.6468 89.2006 -31465.4660 99999999.9999 0.0000 0.0000 8403.7939 99999999.9999 300.0554 99999999.9999 99999999.9999 300.4191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130100 3.34269e+13 -2.73279e+08 1640.72 -4.69634e+13 7.70915e+07 -1032.24 3.72944e+13 3.94976e+07 13976.5 GPRESSURE: 130100 3.34269e+13 -2.73279e+08 1654.93 -4.69634e+13 7.70915e+07 -1028.61 3.72944e+13 3.94978e+07 13970.2 PRESSAVG: 130100 3.34269e+13 -2.73279e+08 2115.39 -4.69634e+13 7.70916e+07 -1231.6 3.72944e+13 3.94994e+07 14237.2 GPRESSAVG: 130100 3.34269e+13 -2.73279e+08 2115.9 -4.69634e+13 7.70916e+07 -1228.9 3.72944e+13 3.94994e+07 14233.5 ENERGY: 130100 7200.2698 12940.5260 5871.1543 93.9383 -31464.7964 99999999.9999 0.0000 0.0000 8399.0403 99999999.9999 299.8857 99999999.9999 99999999.9999 298.9450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130150 3.34269e+13 -2.73279e+08 2037.73 -4.69634e+13 7.70918e+07 -1805.78 3.72944e+13 3.9499e+07 14770.8 GPRESSURE: 130150 3.34269e+13 -2.73279e+08 2012.19 -4.69634e+13 7.70919e+07 -1859.46 3.72944e+13 3.94991e+07 14768.7 PRESSAVG: 130150 3.34269e+13 -2.73279e+08 1969.35 -4.69634e+13 7.70912e+07 -1284.43 3.72944e+13 3.94993e+07 14221.3 GPRESSAVG: 130150 3.34269e+13 -2.73279e+08 1973.19 -4.69634e+13 7.70912e+07 -1284 3.72944e+13 3.94993e+07 14221.3 ENERGY: 130150 7190.2012 13024.3484 5870.7908 85.7253 -31448.7603 99999999.9999 0.0000 0.0000 8409.5082 99999999.9999 300.2595 99999999.9999 99999999.9999 298.9008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130200 3.34269e+13 -2.73278e+08 1389.06 -4.69634e+13 7.70907e+07 -1353.88 3.72944e+13 3.94994e+07 14572.4 GPRESSURE: 130200 3.34269e+13 -2.73278e+08 1357.63 -4.69634e+13 7.70907e+07 -1343.78 3.72944e+13 3.94994e+07 14609.2 PRESSAVG: 130200 3.34269e+13 -2.73279e+08 1806.25 -4.69634e+13 7.70913e+07 -1603.68 3.72944e+13 3.94995e+07 14500.9 GPRESSAVG: 130200 3.34269e+13 -2.73279e+08 1805.12 -4.69634e+13 7.70913e+07 -1602.37 3.72944e+13 3.94996e+07 14497.3 ENERGY: 130200 7184.5694 12934.0141 5878.0697 89.7713 -31468.8887 99999999.9999 0.0000 0.0000 8409.2134 99999999.9999 300.2489 99999999.9999 99999999.9999 298.7571 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130250 3.34269e+13 -2.7328e+08 2033.19 -4.69634e+13 7.70915e+07 -897.823 3.72944e+13 3.94974e+07 12890.5 GPRESSURE: 130250 3.34269e+13 -2.7328e+08 2023.91 -4.69634e+13 7.70915e+07 -924.087 3.72944e+13 3.94975e+07 12859.1 PRESSAVG: 130250 3.34269e+13 -2.73279e+08 1803.28 -4.69634e+13 7.7091e+07 -1026.08 3.72944e+13 3.9499e+07 14402.9 GPRESSAVG: 130250 3.34269e+13 -2.73279e+08 1801.06 -4.69634e+13 7.7091e+07 -1028.79 3.72944e+13 3.9499e+07 14396.8 ENERGY: 130250 7178.2836 13062.7711 5855.7748 88.1320 -31455.4927 99999999.9999 0.0000 0.0000 8356.8967 99999999.9999 298.3810 99999999.9999 99999999.9999 298.6157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130300 3.34269e+13 -2.73279e+08 2068.46 -4.69634e+13 7.70916e+07 -766.925 3.72944e+13 3.95e+07 13278.6 GPRESSURE: 130300 3.34269e+13 -2.73279e+08 2085.9 -4.69634e+13 7.70916e+07 -841.625 3.72944e+13 3.95001e+07 13315.5 PRESSAVG: 130300 3.34269e+13 -2.73278e+08 1900.89 -4.69634e+13 7.70917e+07 -1178.58 3.72944e+13 3.94993e+07 13970.8 GPRESSAVG: 130300 3.34269e+13 -2.73278e+08 1904.29 -4.69634e+13 7.70917e+07 -1177.33 3.72944e+13 3.94993e+07 13968.6 ENERGY: 130300 7203.4109 12974.9943 5817.3038 77.6730 -31458.1211 99999999.9999 0.0000 0.0000 8470.2757 99999999.9999 302.4292 99999999.9999 99999999.9999 299.9061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130350 3.34269e+13 -2.73279e+08 2400.87 -4.69634e+13 7.70914e+07 -1444.64 3.72944e+13 3.95005e+07 14269.2 GPRESSURE: 130350 3.34269e+13 -2.73279e+08 2466.7 -4.69634e+13 7.70914e+07 -1416.66 3.72944e+13 3.95006e+07 14190.2 PRESSAVG: 130350 3.34269e+13 -2.73278e+08 1809.64 -4.69634e+13 7.70914e+07 -1013.95 3.72944e+13 3.94995e+07 14277.1 GPRESSAVG: 130350 3.34269e+13 -2.73278e+08 1809.27 -4.69634e+13 7.70914e+07 -1016.06 3.72944e+13 3.94995e+07 14270.3 ENERGY: 130350 7186.2736 13060.1373 5832.1975 101.9838 -31459.8694 99999999.9999 0.0000 0.0000 8412.2608 99999999.9999 300.3578 99999999.9999 99999999.9999 300.2881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130400 3.34269e+13 -2.73278e+08 1779.87 -4.69634e+13 7.70914e+07 -1516.47 3.72944e+13 3.94985e+07 15320.9 GPRESSURE: 130400 3.34269e+13 -2.73278e+08 1675.29 -4.69634e+13 7.70912e+07 -1532.39 3.72944e+13 3.94985e+07 15332.5 PRESSAVG: 130400 3.34269e+13 -2.73279e+08 2038.3 -4.69634e+13 7.70915e+07 -1206.42 3.72944e+13 3.94991e+07 14233.9 GPRESSAVG: 130400 3.34269e+13 -2.73279e+08 2039.72 -4.69634e+13 7.70915e+07 -1201.06 3.72944e+13 3.94991e+07 14230.5 ENERGY: 130400 7159.4440 12957.4972 5865.2167 102.7440 -31479.6213 99999999.9999 0.0000 0.0000 8433.5153 99999999.9999 301.1166 99999999.9999 99999999.9999 299.3473 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130450 3.34269e+13 -2.73278e+08 1426.9 -4.69634e+13 7.7092e+07 -1378.33 3.72944e+13 3.94982e+07 13741 GPRESSURE: 130450 3.34269e+13 -2.73278e+08 1432.35 -4.69634e+13 7.70921e+07 -1329.22 3.72944e+13 3.94982e+07 13722.2 PRESSAVG: 130450 3.34269e+13 -2.73278e+08 1761.06 -4.69634e+13 7.70913e+07 -1389.46 3.72944e+13 3.94994e+07 14466.3 GPRESSAVG: 130450 3.34269e+13 -2.73278e+08 1762.47 -4.69634e+13 7.70913e+07 -1391.32 3.72944e+13 3.94994e+07 14462.7 ENERGY: 130450 7203.8649 12981.6289 5827.6480 81.6879 -31445.8821 99999999.9999 0.0000 0.0000 8409.5946 99999999.9999 300.2626 99999999.9999 99999999.9999 299.3730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130500 3.34269e+13 -2.73279e+08 1156.67 -4.69634e+13 7.7092e+07 -1450.9 3.72944e+13 3.94983e+07 14106.1 GPRESSURE: 130500 3.34269e+13 -2.73279e+08 1184.02 -4.69634e+13 7.7092e+07 -1349.59 3.72944e+13 3.94984e+07 14037.1 PRESSAVG: 130500 3.34269e+13 -2.73279e+08 1824.4 -4.69634e+13 7.70915e+07 -1278.71 3.72944e+13 3.94991e+07 13990.9 GPRESSAVG: 130500 3.34269e+13 -2.73279e+08 1823.17 -4.69634e+13 7.70915e+07 -1280.4 3.72944e+13 3.94991e+07 13988.1 TIMING: 130500 CPU: 4388.28, 0.0335524/step Wall: 4388.28, 0.0335524/step, 1.12307 hours remaining, 71501 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130500 7188.3037 13060.4342 5872.2940 102.2661 -31495.1217 99999999.9999 0.0000 0.0000 8335.6886 99999999.9999 297.6238 99999999.9999 99999999.9999 299.9368 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130550 3.34269e+13 -2.73279e+08 2651.18 -4.69634e+13 7.70909e+07 -995.54 3.72944e+13 3.95002e+07 14147.6 GPRESSURE: 130550 3.34269e+13 -2.73279e+08 2562.69 -4.69634e+13 7.70908e+07 -1021.97 3.72944e+13 3.95001e+07 14159.3 PRESSAVG: 130550 3.34269e+13 -2.73279e+08 1963.17 -4.69634e+13 7.70915e+07 -1400.28 3.72944e+13 3.94995e+07 14304.6 GPRESSAVG: 130550 3.34269e+13 -2.73279e+08 1959.5 -4.69634e+13 7.70915e+07 -1399.25 3.72944e+13 3.94995e+07 14300.5 ENERGY: 130550 7182.0378 13012.2925 5808.4395 97.4621 -31422.1547 99999999.9999 0.0000 0.0000 8436.8141 99999999.9999 301.2344 99999999.9999 99999999.9999 301.0942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130600 3.34269e+13 -2.73279e+08 1498.82 -4.69634e+13 7.7091e+07 -1023.21 3.72944e+13 3.94996e+07 14025.1 GPRESSURE: 130600 3.34269e+13 -2.73279e+08 1520.15 -4.69634e+13 7.70911e+07 -994.796 3.72944e+13 3.94997e+07 13982.3 PRESSAVG: 130600 3.34269e+13 -2.73279e+08 2045.18 -4.69634e+13 7.70914e+07 -1011.55 3.72944e+13 3.94996e+07 14025.4 GPRESSAVG: 130600 3.34269e+13 -2.73279e+08 2053.8 -4.69634e+13 7.70914e+07 -1014.54 3.72944e+13 3.94996e+07 14021.8 ENERGY: 130600 7226.8197 12945.1364 5851.4270 93.9167 -31459.7709 99999999.9999 0.0000 0.0000 8514.7566 99999999.9999 304.0173 99999999.9999 99999999.9999 300.3484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130650 3.34269e+13 -2.73278e+08 1458.78 -4.69634e+13 7.70919e+07 -1382.68 3.72944e+13 3.95003e+07 13754.8 GPRESSURE: 130650 3.34269e+13 -2.73278e+08 1416.87 -4.69634e+13 7.70919e+07 -1425.74 3.72944e+13 3.95003e+07 13691.1 PRESSAVG: 130650 3.34269e+13 -2.73279e+08 2006.33 -4.69634e+13 7.70915e+07 -1196.21 3.72944e+13 3.94997e+07 14395.3 GPRESSAVG: 130650 3.34269e+13 -2.73279e+08 2003.72 -4.69634e+13 7.70915e+07 -1197.27 3.72944e+13 3.94997e+07 14391 ENERGY: 130650 7213.6610 12993.7104 5815.4187 94.6570 -31462.1188 99999999.9999 0.0000 0.0000 8480.7858 99999999.9999 302.8044 99999999.9999 99999999.9999 300.6626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130700 3.34269e+13 -2.73278e+08 1171.91 -4.69634e+13 7.70925e+07 -979.724 3.72944e+13 3.94995e+07 12985 GPRESSURE: 130700 3.34269e+13 -2.73278e+08 1238.34 -4.69634e+13 7.70925e+07 -945.68 3.72944e+13 3.94996e+07 12998.3 PRESSAVG: 130700 3.34269e+13 -2.73279e+08 1967.52 -4.69634e+13 7.70917e+07 -1408.79 3.72944e+13 3.94993e+07 14222.9 GPRESSAVG: 130700 3.34269e+13 -2.73279e+08 1965.88 -4.69634e+13 7.70917e+07 -1408.28 3.72944e+13 3.94993e+07 14219.9 ENERGY: 130700 7197.8694 13018.2335 5851.0461 86.0185 -31432.5988 99999999.9999 0.0000 0.0000 8348.2238 99999999.9999 298.0713 99999999.9999 99999999.9999 300.4295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130750 3.34269e+13 -2.73278e+08 2035.09 -4.69634e+13 7.70917e+07 -1674.08 3.72944e+13 3.95003e+07 13580.9 GPRESSURE: 130750 3.34269e+13 -2.73278e+08 2056.72 -4.69634e+13 7.70917e+07 -1715.23 3.72944e+13 3.95002e+07 13517.3 PRESSAVG: 130750 3.34269e+13 -2.73279e+08 1764.9 -4.69634e+13 7.70916e+07 -1349.92 3.72944e+13 3.94993e+07 14365 GPRESSAVG: 130750 3.34269e+13 -2.73279e+08 1767.62 -4.69634e+13 7.70916e+07 -1348.27 3.72944e+13 3.94993e+07 14362 ENERGY: 130750 7159.1555 12907.9004 5819.7990 90.1266 -31404.6398 99999999.9999 0.0000 0.0000 8386.0626 99999999.9999 299.4224 99999999.9999 99999999.9999 299.3166 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130800 3.34269e+13 -2.73279e+08 1989.37 -4.69634e+13 7.70918e+07 -1262.99 3.72944e+13 3.94979e+07 14659.8 GPRESSURE: 130800 3.34269e+13 -2.73279e+08 1972.77 -4.69634e+13 7.70919e+07 -1255.07 3.72944e+13 3.94979e+07 14667.2 PRESSAVG: 130800 3.34269e+13 -2.73279e+08 1952.04 -4.69634e+13 7.70915e+07 -1067.47 3.72944e+13 3.9499e+07 14110.8 GPRESSAVG: 130800 3.34269e+13 -2.73279e+08 1951.49 -4.69634e+13 7.70915e+07 -1072.5 3.72944e+13 3.9499e+07 14107.5 ENERGY: 130800 7195.3553 12991.6194 5862.7804 93.9943 -31452.1562 99999999.9999 0.0000 0.0000 8408.5479 99999999.9999 300.2252 99999999.9999 99999999.9999 298.6444 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130850 3.34269e+13 -2.73279e+08 2603.84 -4.69634e+13 7.70909e+07 -1636.17 3.72944e+13 3.95001e+07 14124.6 GPRESSURE: 130850 3.34269e+13 -2.73279e+08 2600.31 -4.69634e+13 7.7091e+07 -1640.39 3.72944e+13 3.95001e+07 14108.5 PRESSAVG: 130850 3.34269e+13 -2.73279e+08 1939.97 -4.69634e+13 7.70914e+07 -1497.1 3.72944e+13 3.94994e+07 14399.2 GPRESSAVG: 130850 3.34269e+13 -2.73279e+08 1938.28 -4.69634e+13 7.70914e+07 -1495.19 3.72944e+13 3.94994e+07 14395.6 ENERGY: 130850 7218.2163 13060.0709 5832.2804 79.3323 -31450.5358 99999999.9999 0.0000 0.0000 8362.8685 99999999.9999 298.5942 99999999.9999 99999999.9999 299.2746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130900 3.34269e+13 -2.73279e+08 1618.06 -4.69634e+13 7.70916e+07 -1287.72 3.72944e+13 3.94989e+07 14420.6 GPRESSURE: 130900 3.34269e+13 -2.73279e+08 1693.36 -4.69634e+13 7.70916e+07 -1322.63 3.72944e+13 3.94989e+07 14441.9 PRESSAVG: 130900 3.34269e+13 -2.73279e+08 1949.03 -4.69634e+13 7.70915e+07 -1520.09 3.72944e+13 3.94992e+07 14069.8 GPRESSAVG: 130900 3.34269e+13 -2.73279e+08 1953.28 -4.69634e+13 7.70915e+07 -1520.35 3.72944e+13 3.94992e+07 14067.2 ENERGY: 130900 7236.3029 13065.4782 5821.3118 83.7204 -31431.0365 99999999.9999 0.0000 0.0000 8375.6632 99999999.9999 299.0510 99999999.9999 99999999.9999 299.4889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 130950 3.34269e+13 -2.73279e+08 1922.53 -4.69634e+13 7.70916e+07 -1360.73 3.72944e+13 3.94992e+07 14054.1 GPRESSURE: 130950 3.34269e+13 -2.73279e+08 1947.89 -4.69634e+13 7.70916e+07 -1405.79 3.72944e+13 3.94992e+07 14008.4 PRESSAVG: 130950 3.34269e+13 -2.73279e+08 1581.6 -4.69634e+13 7.70917e+07 -871.841 3.72944e+13 3.94991e+07 14287.1 GPRESSAVG: 130950 3.34269e+13 -2.73279e+08 1575.08 -4.69634e+13 7.70917e+07 -870.088 3.72944e+13 3.94991e+07 14281.1 ENERGY: 130950 7213.6835 12991.0046 5842.8637 95.2697 -31445.5024 99999999.9999 0.0000 0.0000 8372.8842 99999999.9999 298.9518 99999999.9999 99999999.9999 300.2727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131000 3.34269e+13 -2.73279e+08 2191.21 -4.69634e+13 7.70907e+07 -1242.17 3.72944e+13 3.94984e+07 13568.7 GPRESSURE: 131000 3.34269e+13 -2.73279e+08 2222.67 -4.69634e+13 7.70906e+07 -1227.54 3.72944e+13 3.94983e+07 13617.1 PRESSAVG: 131000 3.34269e+13 -2.73279e+08 2150.58 -4.69634e+13 7.70913e+07 -1402.57 3.72944e+13 3.94995e+07 14100.9 GPRESSAVG: 131000 3.34269e+13 -2.73279e+08 2153.31 -4.69634e+13 7.70913e+07 -1406.76 3.72944e+13 3.94995e+07 14100.6 TIMING: 131000 CPU: 4404.89, 0.0332284/step Wall: 4404.89, 0.0332284/step, 1.10761 hours remaining, 71626 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 131000 7179.0457 13082.6115 5870.3562 96.7540 -31443.6378 99999999.9999 0.0000 0.0000 8300.2158 99999999.9999 296.3572 99999999.9999 99999999.9999 298.6764 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131050 3.34269e+13 -2.73278e+08 1436.07 -4.69634e+13 7.70914e+07 -1044.57 3.72944e+13 3.94982e+07 14364.5 GPRESSURE: 131050 3.34269e+13 -2.73278e+08 1466.97 -4.69634e+13 7.70914e+07 -963.092 3.72944e+13 3.94983e+07 14354.2 PRESSAVG: 131050 3.34269e+13 -2.73279e+08 1751.83 -4.69634e+13 7.70916e+07 -1294.03 3.72944e+13 3.94993e+07 14312.5 GPRESSAVG: 131050 3.34269e+13 -2.73279e+08 1753.29 -4.69634e+13 7.70916e+07 -1288.82 3.72944e+13 3.94993e+07 14305.8 ENERGY: 131050 7142.7280 13074.3313 5803.8341 101.5351 -31448.2483 99999999.9999 0.0000 0.0000 8431.3882 99999999.9999 301.0407 99999999.9999 99999999.9999 300.4349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131100 3.34269e+13 -2.73279e+08 1135.16 -4.69634e+13 7.70914e+07 -1690.3 3.72944e+13 3.94998e+07 14709.2 GPRESSURE: 131100 3.34269e+13 -2.73279e+08 1128.23 -4.69634e+13 7.70914e+07 -1696.66 3.72944e+13 3.94998e+07 14794.1 PRESSAVG: 131100 3.34269e+13 -2.73278e+08 1799.45 -4.69634e+13 7.70915e+07 -1394 3.72944e+13 3.94992e+07 14438.2 GPRESSAVG: 131100 3.34269e+13 -2.73278e+08 1797.07 -4.69634e+13 7.70915e+07 -1395.79 3.72944e+13 3.94992e+07 14440.3 ENERGY: 131100 7210.9731 13062.8191 5826.3998 81.9099 -31411.4105 99999999.9999 0.0000 0.0000 8370.6895 99999999.9999 298.8735 99999999.9999 99999999.9999 299.4111 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131150 3.34269e+13 -2.7328e+08 2529.92 -4.69634e+13 7.70908e+07 -474.416 3.72944e+13 3.94998e+07 14448.3 GPRESSURE: 131150 3.34269e+13 -2.7328e+08 2604.08 -4.69634e+13 7.70909e+07 -529.432 3.72944e+13 3.94997e+07 14443.3 PRESSAVG: 131150 3.34269e+13 -2.73279e+08 1636.54 -4.69634e+13 7.70916e+07 -968.225 3.72944e+13 3.94995e+07 14473.1 GPRESSAVG: 131150 3.34269e+13 -2.73279e+08 1636.64 -4.69634e+13 7.70916e+07 -969.439 3.72944e+13 3.94995e+07 14470.8 ENERGY: 131150 7248.5126 13058.7440 5823.4466 77.1350 -31445.4545 99999999.9999 0.0000 0.0000 8374.9671 99999999.9999 299.0262 99999999.9999 99999999.9999 300.8191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131200 3.34269e+13 -2.73279e+08 1536.94 -4.69634e+13 7.70915e+07 -2014.63 3.72944e+13 3.9499e+07 13222.7 GPRESSURE: 131200 3.34269e+13 -2.73279e+08 1599.63 -4.69634e+13 7.70915e+07 -2009.79 3.72944e+13 3.9499e+07 13202.6 PRESSAVG: 131200 3.34269e+13 -2.73279e+08 2171.88 -4.69634e+13 7.70915e+07 -1457.98 3.72944e+13 3.94988e+07 14108.6 GPRESSAVG: 131200 3.34269e+13 -2.73279e+08 2172.04 -4.69634e+13 7.70915e+07 -1457.14 3.72944e+13 3.94988e+07 14100.3 ENERGY: 131200 7270.2089 12926.3310 5832.4953 75.3379 -31416.2428 99999999.9999 0.0000 0.0000 8467.1405 99999999.9999 302.3172 99999999.9999 99999999.9999 299.8273 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131250 3.34269e+13 -2.73279e+08 1524.6 -4.69634e+13 7.70916e+07 -238.693 3.72944e+13 3.94998e+07 14137.7 GPRESSURE: 131250 3.34269e+13 -2.73279e+08 1514.91 -4.69634e+13 7.70915e+07 -172.307 3.72944e+13 3.94998e+07 14118.6 PRESSAVG: 131250 3.34269e+13 -2.73279e+08 1734.85 -4.69634e+13 7.70917e+07 -1284.9 3.72944e+13 3.94995e+07 14181.2 GPRESSAVG: 131250 3.34269e+13 -2.73279e+08 1732.75 -4.69634e+13 7.70917e+07 -1283.31 3.72944e+13 3.94995e+07 14180.7 ENERGY: 131250 7184.3221 13024.4932 5835.7962 96.1746 -31444.4643 99999999.9999 0.0000 0.0000 8453.6751 99999999.9999 301.8364 99999999.9999 99999999.9999 300.4571 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131300 3.34269e+13 -2.73278e+08 2204.92 -4.69634e+13 7.70908e+07 -1311.51 3.72944e+13 3.95003e+07 14382.4 GPRESSURE: 131300 3.34269e+13 -2.73278e+08 2240.95 -4.69634e+13 7.70909e+07 -1261.57 3.72944e+13 3.95002e+07 14326 PRESSAVG: 131300 3.34269e+13 -2.73279e+08 1937.2 -4.69634e+13 7.70914e+07 -1105.34 3.72944e+13 3.94996e+07 14263 GPRESSAVG: 131300 3.34269e+13 -2.73279e+08 1937.02 -4.69634e+13 7.70914e+07 -1104.86 3.72944e+13 3.94996e+07 14257.3 ENERGY: 131300 7186.8567 13076.4545 5816.5243 90.6331 -31460.1184 99999999.9999 0.0000 0.0000 8362.6632 99999999.9999 298.5869 99999999.9999 99999999.9999 300.6999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131350 3.34269e+13 -2.73279e+08 1770.4 -4.69634e+13 7.70915e+07 -890.655 3.72944e+13 3.94991e+07 14609.1 GPRESSURE: 131350 3.34269e+13 -2.73279e+08 1817.59 -4.69634e+13 7.70915e+07 -820.078 3.72944e+13 3.94992e+07 14630.3 PRESSAVG: 131350 3.34269e+13 -2.73279e+08 1951.64 -4.69634e+13 7.70913e+07 -1197.53 3.72944e+13 3.94991e+07 14624.9 GPRESSAVG: 131350 3.34269e+13 -2.73279e+08 1954.71 -4.69634e+13 7.70913e+07 -1199.83 3.72944e+13 3.94991e+07 14621.1 ENERGY: 131350 7195.9882 13030.7042 5871.1866 84.6600 -31443.3894 99999999.9999 0.0000 0.0000 8456.8030 99999999.9999 301.9481 99999999.9999 99999999.9999 300.4623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131400 3.34269e+13 -2.73279e+08 2207.11 -4.69634e+13 7.70908e+07 -1370.33 3.72944e+13 3.94988e+07 15019.3 GPRESSURE: 131400 3.34269e+13 -2.73279e+08 2195.9 -4.69634e+13 7.70908e+07 -1361.23 3.72944e+13 3.94987e+07 15033.9 PRESSAVG: 131400 3.34269e+13 -2.73279e+08 1853.66 -4.69634e+13 7.70918e+07 -983.712 3.72944e+13 3.94995e+07 14248.2 GPRESSAVG: 131400 3.34269e+13 -2.73279e+08 1849.46 -4.69634e+13 7.70918e+07 -983.915 3.72944e+13 3.94995e+07 14245.3 ENERGY: 131400 7275.5041 12937.4701 5835.6296 95.0918 -31453.2170 99999999.9999 0.0000 0.0000 8426.1527 99999999.9999 300.8538 99999999.9999 99999999.9999 300.0964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131450 3.34269e+13 -2.73279e+08 1835.47 -4.69634e+13 7.70905e+07 -824.406 3.72944e+13 3.94996e+07 14156.8 GPRESSURE: 131450 3.34269e+13 -2.73279e+08 1852.17 -4.69634e+13 7.70905e+07 -839.9 3.72944e+13 3.94997e+07 14174.9 PRESSAVG: 131450 3.34269e+13 -2.73279e+08 1598.16 -4.69634e+13 7.70913e+07 -1474.05 3.72944e+13 3.9499e+07 14493.8 GPRESSAVG: 131450 3.34269e+13 -2.73279e+08 1597.25 -4.69634e+13 7.70913e+07 -1472.33 3.72944e+13 3.9499e+07 14492.4 ENERGY: 131450 7191.8195 13135.3546 5834.3946 88.5941 -31472.1419 99999999.9999 0.0000 0.0000 8396.2042 99999999.9999 299.7845 99999999.9999 99999999.9999 301.1145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131500 3.34269e+13 -2.73278e+08 2556.8 -4.69634e+13 7.70927e+07 -1754.05 3.72944e+13 3.95e+07 13404.8 GPRESSURE: 131500 3.34269e+13 -2.73278e+08 2613.64 -4.69634e+13 7.70928e+07 -1770.15 3.72944e+13 3.95e+07 13416.4 PRESSAVG: 131500 3.34269e+13 -2.73278e+08 1823.05 -4.69634e+13 7.70913e+07 -1486.01 3.72944e+13 3.94991e+07 14003.5 GPRESSAVG: 131500 3.34269e+13 -2.73278e+08 1826.24 -4.69634e+13 7.70913e+07 -1480.06 3.72944e+13 3.94991e+07 13998 TIMING: 131500 CPU: 4421.63, 0.0334769/step Wall: 4421.63, 0.0334769/step, 1.11125 hours remaining, 71453 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 131500 7174.7145 13054.1024 5850.1838 93.6665 -31474.2887 99999999.9999 0.0000 0.0000 8375.8622 99999999.9999 299.0582 99999999.9999 99999999.9999 300.5189 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131550 3.34269e+13 -2.73279e+08 2129.2 -4.69634e+13 7.70922e+07 -1122 3.72944e+13 3.94989e+07 14510.2 GPRESSURE: 131550 3.34269e+13 -2.73279e+08 2103.89 -4.69634e+13 7.70922e+07 -1169.01 3.72944e+13 3.94989e+07 14475.7 PRESSAVG: 131550 3.34269e+13 -2.73278e+08 2213.14 -4.69634e+13 7.70917e+07 -1200.37 3.72944e+13 3.94998e+07 14478.7 GPRESSAVG: 131550 3.34269e+13 -2.73278e+08 2212.83 -4.69634e+13 7.70917e+07 -1203.41 3.72944e+13 3.94998e+07 14475.9 ENERGY: 131550 7226.5401 12945.4630 5809.3876 90.8959 -31440.2405 99999999.9999 0.0000 0.0000 8459.9658 99999999.9999 302.0611 99999999.9999 99999999.9999 300.2775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131600 3.34269e+13 -2.73279e+08 1778.12 -4.69634e+13 7.70924e+07 -813.661 3.72944e+13 3.94987e+07 13655.6 GPRESSURE: 131600 3.34269e+13 -2.73279e+08 1801.74 -4.69634e+13 7.70925e+07 -846.508 3.72944e+13 3.94988e+07 13602.7 PRESSAVG: 131600 3.34269e+13 -2.73279e+08 1880.97 -4.69634e+13 7.70918e+07 -1201.19 3.72944e+13 3.94993e+07 14484.2 GPRESSAVG: 131600 3.34269e+13 -2.73279e+08 1884.5 -4.69634e+13 7.70918e+07 -1203.54 3.72944e+13 3.94993e+07 14480 ENERGY: 131600 7188.3658 13036.5747 5847.2036 93.6309 -31442.0945 99999999.9999 0.0000 0.0000 8401.6989 99999999.9999 299.9806 99999999.9999 99999999.9999 300.2420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131650 3.34269e+13 -2.73279e+08 1945 -4.69634e+13 7.70919e+07 -610.696 3.72944e+13 3.94994e+07 14122.4 GPRESSURE: 131650 3.34269e+13 -2.73279e+08 2068.25 -4.69634e+13 7.70919e+07 -611.69 3.72944e+13 3.94995e+07 14134.3 PRESSAVG: 131650 3.34269e+13 -2.73278e+08 1800.29 -4.69634e+13 7.70917e+07 -1040.72 3.72944e+13 3.94994e+07 14348.1 GPRESSAVG: 131650 3.34269e+13 -2.73278e+08 1798.43 -4.69634e+13 7.70917e+07 -1041.61 3.72944e+13 3.94994e+07 14342.9 ENERGY: 131650 7213.9933 13121.4204 5868.5516 89.5196 -31463.7415 99999999.9999 0.0000 0.0000 8330.7505 99999999.9999 297.4474 99999999.9999 99999999.9999 300.1679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131700 3.34269e+13 -2.73279e+08 1728.85 -4.69634e+13 7.70914e+07 -890.878 3.72944e+13 3.95002e+07 14706.7 GPRESSURE: 131700 3.34269e+13 -2.73279e+08 1746.47 -4.69634e+13 7.70914e+07 -933.76 3.72944e+13 3.95002e+07 14676.6 PRESSAVG: 131700 3.34269e+13 -2.73279e+08 2068.24 -4.69634e+13 7.70915e+07 -883.91 3.72944e+13 3.94993e+07 14444.5 GPRESSAVG: 131700 3.34269e+13 -2.73279e+08 2067.3 -4.69634e+13 7.70915e+07 -882.033 3.72944e+13 3.94993e+07 14444.1 ENERGY: 131700 7191.8077 13065.8067 5866.6495 97.9287 -31475.5095 99999999.9999 0.0000 0.0000 8428.1029 99999999.9999 300.9234 99999999.9999 99999999.9999 300.7115 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131750 3.34269e+13 -2.73278e+08 2160.49 -4.69634e+13 7.70913e+07 -1657.91 3.72944e+13 3.94981e+07 14381 GPRESSURE: 131750 3.34269e+13 -2.73278e+08 2163.9 -4.69634e+13 7.70912e+07 -1703.28 3.72944e+13 3.94981e+07 14476.1 PRESSAVG: 131750 3.34269e+13 -2.73279e+08 2227.77 -4.69634e+13 7.70913e+07 -1203.86 3.72944e+13 3.9499e+07 14303.9 GPRESSAVG: 131750 3.34269e+13 -2.73279e+08 2228.25 -4.69634e+13 7.70913e+07 -1205.33 3.72944e+13 3.9499e+07 14300.1 ENERGY: 131750 7243.5690 12988.6639 5846.7182 92.8317 -31457.3447 99999999.9999 0.0000 0.0000 8493.0573 99999999.9999 303.2426 99999999.9999 99999999.9999 301.8889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131800 3.34269e+13 -2.73278e+08 1504.33 -4.69634e+13 7.70916e+07 -2128.92 3.72944e+13 3.94982e+07 13988.4 GPRESSURE: 131800 3.34269e+13 -2.73278e+08 1486.66 -4.69634e+13 7.70917e+07 -2132.97 3.72944e+13 3.94982e+07 13975.1 PRESSAVG: 131800 3.34269e+13 -2.73279e+08 1850.84 -4.69634e+13 7.70919e+07 -1835.21 3.72944e+13 3.94993e+07 13922.5 GPRESSAVG: 131800 3.34269e+13 -2.73279e+08 1848.98 -4.69634e+13 7.70919e+07 -1837.37 3.72944e+13 3.94993e+07 13918.9 ENERGY: 131800 7207.0964 13159.3405 5845.4714 89.8652 -31439.3108 99999999.9999 0.0000 0.0000 8370.4363 99999999.9999 298.8644 99999999.9999 99999999.9999 302.0734 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131850 3.34269e+13 -2.73279e+08 1170.38 -4.69634e+13 7.70913e+07 -1059.19 3.72944e+13 3.94999e+07 14349 GPRESSURE: 131850 3.34269e+13 -2.73279e+08 1235.94 -4.69634e+13 7.70914e+07 -1094.36 3.72944e+13 3.94999e+07 14337.4 PRESSAVG: 131850 3.34269e+13 -2.73278e+08 1654.8 -4.69634e+13 7.70913e+07 -1265.41 3.72944e+13 3.94991e+07 14202.6 GPRESSAVG: 131850 3.34269e+13 -2.73278e+08 1656.44 -4.69634e+13 7.70913e+07 -1265.59 3.72944e+13 3.94991e+07 14196.9 ENERGY: 131850 7199.2685 13090.6807 5818.4682 92.4600 -31440.4297 99999999.9999 0.0000 0.0000 8414.7979 99999999.9999 300.4483 99999999.9999 99999999.9999 300.7024 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131900 3.34269e+13 -2.73278e+08 1478.75 -4.69634e+13 7.70919e+07 -1343.39 3.72944e+13 3.95e+07 13932.6 GPRESSURE: 131900 3.34269e+13 -2.73278e+08 1449.37 -4.69634e+13 7.7092e+07 -1341.69 3.72944e+13 3.95e+07 13921.7 PRESSAVG: 131900 3.34269e+13 -2.73279e+08 1838.04 -4.69634e+13 7.70916e+07 -1326.75 3.72944e+13 3.94995e+07 13995.5 GPRESSAVG: 131900 3.34269e+13 -2.73279e+08 1841.28 -4.69634e+13 7.70916e+07 -1325.31 3.72944e+13 3.94995e+07 13993.1 ENERGY: 131900 7174.7348 13028.1608 5844.7713 90.4781 -31457.9404 99999999.9999 0.0000 0.0000 8361.4163 99999999.9999 298.5424 99999999.9999 99999999.9999 300.6420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 131950 3.34269e+13 -2.73279e+08 2142.32 -4.69634e+13 7.7091e+07 -1277.41 3.72944e+13 3.95004e+07 14052 GPRESSURE: 131950 3.34269e+13 -2.73279e+08 2135.91 -4.69634e+13 7.70911e+07 -1243.81 3.72944e+13 3.95004e+07 14070.3 PRESSAVG: 131950 3.34269e+13 -2.73279e+08 2006.13 -4.69634e+13 7.70912e+07 -1336.12 3.72944e+13 3.94995e+07 14362.9 GPRESSAVG: 131950 3.34269e+13 -2.73279e+08 1999.65 -4.69634e+13 7.70912e+07 -1338.65 3.72944e+13 3.94995e+07 14362.6 ENERGY: 131950 7193.6211 12993.6494 5890.9458 89.7522 -31463.5961 99999999.9999 0.0000 0.0000 8405.0748 99999999.9999 300.1012 99999999.9999 99999999.9999 299.2671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132000 3.34269e+13 -2.73279e+08 2240.12 -4.69634e+13 7.70916e+07 -698.201 3.72944e+13 3.94997e+07 13877.5 GPRESSURE: 132000 3.34269e+13 -2.73279e+08 2233.85 -4.69634e+13 7.70916e+07 -679.626 3.72944e+13 3.94997e+07 13882.3 PRESSAVG: 132000 3.34269e+13 -2.73279e+08 2177.71 -4.69634e+13 7.70914e+07 -1278.44 3.72944e+13 3.94995e+07 14733.3 GPRESSAVG: 132000 3.34269e+13 -2.73279e+08 2178.48 -4.69634e+13 7.70913e+07 -1277.45 3.72944e+13 3.94995e+07 14726.2 TIMING: 132000 CPU: 4438.34, 0.0334153/step Wall: 4438.34, 0.0334153/step, 1.10456 hours remaining, 71631 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 7129.7261 13046.4894 5832.2013 102.3005 -31460.9714 99999999.9999 0.0000 0.0000 8442.3646 99999999.9999 301.4326 99999999.9999 99999999.9999 299.8372 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132050 3.34269e+13 -2.73278e+08 1388.4 -4.69634e+13 7.70902e+07 -1644.46 3.72944e+13 3.95e+07 14720.8 GPRESSURE: 132050 3.34269e+13 -2.73278e+08 1368.92 -4.69634e+13 7.70903e+07 -1599.21 3.72944e+13 3.95e+07 14701.5 PRESSAVG: 132050 3.34269e+13 -2.73278e+08 1557.42 -4.69634e+13 7.70915e+07 -1193.24 3.72944e+13 3.94994e+07 14201.8 GPRESSAVG: 132050 3.34269e+13 -2.73278e+08 1559.23 -4.69634e+13 7.70915e+07 -1188.81 3.72944e+13 3.94994e+07 14196 ENERGY: 132050 7217.1395 13052.6459 5794.0355 83.2116 -31461.9067 99999999.9999 0.0000 0.0000 8427.7045 99999999.9999 300.9092 99999999.9999 99999999.9999 299.9266 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132100 3.34269e+13 -2.73279e+08 2273.43 -4.69634e+13 7.70905e+07 -1597.7 3.72944e+13 3.94982e+07 13607.8 GPRESSURE: 132100 3.34269e+13 -2.73279e+08 2220.34 -4.69634e+13 7.70906e+07 -1545.81 3.72944e+13 3.94981e+07 13604.7 PRESSAVG: 132100 3.34269e+13 -2.73279e+08 1863.95 -4.69634e+13 7.70914e+07 -1291.24 3.72944e+13 3.94992e+07 14198.2 GPRESSAVG: 132100 3.34269e+13 -2.73279e+08 1861.39 -4.69634e+13 7.70914e+07 -1292.64 3.72944e+13 3.94992e+07 14195.7 ENERGY: 132100 7180.6146 12972.4705 5894.4112 85.7814 -31460.0090 99999999.9999 0.0000 0.0000 8367.3521 99999999.9999 298.7543 99999999.9999 99999999.9999 299.2478 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132150 3.34269e+13 -2.73279e+08 1900.34 -4.69634e+13 7.70913e+07 -1171.12 3.72944e+13 3.94979e+07 13677.2 GPRESSURE: 132150 3.34269e+13 -2.73279e+08 1884.2 -4.69634e+13 7.70912e+07 -1137.82 3.72944e+13 3.94978e+07 13682.3 PRESSAVG: 132150 3.34269e+13 -2.73279e+08 1846.11 -4.69634e+13 7.70911e+07 -1361.49 3.72944e+13 3.94997e+07 14238.1 GPRESSAVG: 132150 3.34269e+13 -2.73279e+08 1847.37 -4.69634e+13 7.70911e+07 -1359.99 3.72944e+13 3.94997e+07 14237.2 ENERGY: 132150 7193.6352 13030.3615 5822.0147 87.3504 -31464.3721 99999999.9999 0.0000 0.0000 8366.5355 99999999.9999 298.7251 99999999.9999 99999999.9999 299.3167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132200 3.34269e+13 -2.73279e+08 2485.68 -4.69634e+13 7.7091e+07 -1761.59 3.72944e+13 3.94992e+07 13834.7 GPRESSURE: 132200 3.34269e+13 -2.73279e+08 2562.28 -4.69634e+13 7.7091e+07 -1777.15 3.72944e+13 3.94992e+07 13812.6 PRESSAVG: 132200 3.34269e+13 -2.73279e+08 2110.83 -4.69634e+13 7.70914e+07 -1405.96 3.72944e+13 3.94994e+07 14034.2 GPRESSAVG: 132200 3.34269e+13 -2.73279e+08 2108.04 -4.69634e+13 7.70914e+07 -1405.74 3.72944e+13 3.94994e+07 14029.5 ENERGY: 132200 7221.1330 13075.1520 5828.2069 89.7256 -31484.9212 99999999.9999 0.0000 0.0000 8387.1560 99999999.9999 299.4614 99999999.9999 99999999.9999 298.2097 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132250 3.34269e+13 -2.73278e+08 2327.09 -4.69634e+13 7.70916e+07 -1004.74 3.72944e+13 3.94988e+07 14739 GPRESSURE: 132250 3.34269e+13 -2.73278e+08 2309.6 -4.69634e+13 7.70917e+07 -972.182 3.72944e+13 3.94988e+07 14732.5 PRESSAVG: 132250 3.34269e+13 -2.73279e+08 1776.32 -4.69634e+13 7.70916e+07 -1166.16 3.72944e+13 3.94995e+07 14158.9 GPRESSAVG: 132250 3.34269e+13 -2.73279e+08 1776.45 -4.69634e+13 7.70916e+07 -1163.07 3.72944e+13 3.94995e+07 14158.1 ENERGY: 132250 7196.2678 13024.5280 5837.7120 84.2062 -31485.7900 99999999.9999 0.0000 0.0000 8384.8741 99999999.9999 299.3799 99999999.9999 99999999.9999 298.5343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132300 3.34269e+13 -2.73279e+08 2783.64 -4.69634e+13 7.70919e+07 -1897.31 3.72944e+13 3.95002e+07 13546.6 GPRESSURE: 132300 3.34269e+13 -2.73279e+08 2760.3 -4.69634e+13 7.70919e+07 -1899.44 3.72944e+13 3.95002e+07 13528.1 PRESSAVG: 132300 3.34269e+13 -2.73279e+08 1965.2 -4.69634e+13 7.70912e+07 -1194.09 3.72944e+13 3.94998e+07 14186.9 GPRESSAVG: 132300 3.34269e+13 -2.73279e+08 1969.75 -4.69634e+13 7.70912e+07 -1197.24 3.72944e+13 3.94998e+07 14180.6 ENERGY: 132300 7174.7871 13019.3530 5817.3714 80.6259 -31472.6269 99999999.9999 0.0000 0.0000 8332.5980 99999999.9999 297.5134 99999999.9999 99999999.9999 297.7032 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132350 3.34269e+13 -2.73278e+08 1321.14 -4.69634e+13 7.70918e+07 -790.198 3.72944e+13 3.9499e+07 14865.5 GPRESSURE: 132350 3.34269e+13 -2.73278e+08 1366.79 -4.69634e+13 7.70919e+07 -841.132 3.72944e+13 3.9499e+07 14861.7 PRESSAVG: 132350 3.34269e+13 -2.73279e+08 1834.92 -4.69634e+13 7.70912e+07 -1233.06 3.72944e+13 3.94996e+07 14387.1 GPRESSAVG: 132350 3.34269e+13 -2.73279e+08 1830.31 -4.69634e+13 7.70912e+07 -1234.31 3.72944e+13 3.94996e+07 14384 ENERGY: 132350 7141.0675 13022.5376 5817.0316 81.8894 -31446.9010 99999999.9999 0.0000 0.0000 8399.5143 99999999.9999 299.9026 99999999.9999 99999999.9999 297.7361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4477.73 LOAD: AVG 3.01222 MAX 3.23665 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.979558 LDB: TIME 4477.73 LOAD: AVG 3.01222 MAX 3.06404 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.979558 PRESSURE: 132400 3.34269e+13 -2.73278e+08 2315.86 -4.69634e+13 7.70909e+07 -1667.78 3.72944e+13 3.94999e+07 14657.5 GPRESSURE: 132400 3.34269e+13 -2.73278e+08 2324.76 -4.69634e+13 7.7091e+07 -1629.38 3.72944e+13 3.94999e+07 14600.4 PRESSAVG: 132400 3.34269e+13 -2.73278e+08 2125.17 -4.69634e+13 7.70914e+07 -1294.66 3.72944e+13 3.94993e+07 14688.5 GPRESSAVG: 132400 3.34269e+13 -2.73278e+08 2125.43 -4.69634e+13 7.70914e+07 -1293.62 3.72944e+13 3.94993e+07 14684.3 ENERGY: 132400 7143.3066 13099.4129 5832.4372 90.1214 -31459.5298 99999999.9999 0.0000 0.0000 8324.0798 99999999.9999 297.2093 99999999.9999 99999999.9999 298.8623 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132450 3.34269e+13 -2.73279e+08 1812.81 -4.69634e+13 7.70915e+07 -1338.71 3.72944e+13 3.94981e+07 15188.9 GPRESSURE: 132450 3.34269e+13 -2.73279e+08 1783.94 -4.69634e+13 7.70915e+07 -1376.55 3.72944e+13 3.94981e+07 15231.2 PRESSAVG: 132450 3.34269e+13 -2.73279e+08 1731.97 -4.69634e+13 7.70918e+07 -1273.64 3.72944e+13 3.94991e+07 14387.9 GPRESSAVG: 132450 3.34269e+13 -2.73279e+08 1734.25 -4.69634e+13 7.70918e+07 -1274.9 3.72944e+13 3.94991e+07 14386 ENERGY: 132450 7176.4633 13059.6095 5875.3560 87.7968 -31484.2671 99999999.9999 0.0000 0.0000 8392.7971 99999999.9999 299.6628 99999999.9999 99999999.9999 299.5730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132500 3.34269e+13 -2.7328e+08 1326.97 -4.69634e+13 7.70914e+07 -885.365 3.72944e+13 3.94985e+07 14189.7 GPRESSURE: 132500 3.34269e+13 -2.7328e+08 1308.3 -4.69634e+13 7.70914e+07 -966.774 3.72944e+13 3.94984e+07 14179.6 PRESSAVG: 132500 3.34269e+13 -2.73279e+08 1826.95 -4.69634e+13 7.70914e+07 -1076.55 3.72944e+13 3.94991e+07 14282.6 GPRESSAVG: 132500 3.34269e+13 -2.73279e+08 1829.93 -4.69634e+13 7.70914e+07 -1080.17 3.72944e+13 3.94991e+07 14277.9 TIMING: 132500 CPU: 4455.13, 0.0335711/step Wall: 4455.13, 0.0335711/step, 1.10505 hours remaining, 71533 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132500 7226.4319 13044.2017 5811.2251 95.2791 -31467.7493 99999999.9999 0.0000 0.0000 8472.6595 99999999.9999 302.5143 99999999.9999 99999999.9999 300.6675 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132550 3.34269e+13 -2.73279e+08 2596.96 -4.69634e+13 7.70918e+07 -1859 3.72944e+13 3.94984e+07 13959.6 GPRESSURE: 132550 3.34269e+13 -2.73279e+08 2626.44 -4.69634e+13 7.70919e+07 -1874.65 3.72944e+13 3.94986e+07 13981.6 PRESSAVG: 132550 3.34269e+13 -2.73278e+08 1653.18 -4.69634e+13 7.70913e+07 -1361.81 3.72944e+13 3.94991e+07 14175.7 GPRESSAVG: 132550 3.34269e+13 -2.73278e+08 1649.13 -4.69634e+13 7.70913e+07 -1358.87 3.72944e+13 3.94991e+07 14175.4 ENERGY: 132550 7220.7899 13083.6527 5843.6048 88.4076 -31461.3798 99999999.9999 0.0000 0.0000 8462.6657 99999999.9999 302.1574 99999999.9999 99999999.9999 301.7270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132600 3.34269e+13 -2.73278e+08 1996.41 -4.69634e+13 7.70929e+07 -1476.83 3.72944e+13 3.94993e+07 13369 GPRESSURE: 132600 3.34269e+13 -2.73279e+08 1884.08 -4.69634e+13 7.70929e+07 -1523.21 3.72944e+13 3.94992e+07 13393.3 PRESSAVG: 132600 3.34269e+13 -2.73279e+08 1878.22 -4.69634e+13 7.70917e+07 -1009.46 3.72944e+13 3.94992e+07 14400.5 GPRESSAVG: 132600 3.34269e+13 -2.73279e+08 1877.22 -4.69634e+13 7.70917e+07 -1014.6 3.72944e+13 3.94992e+07 14396.4 ENERGY: 132600 7227.2411 13013.3057 5830.0495 96.9490 -31425.9941 99999999.9999 0.0000 0.0000 8476.2081 99999999.9999 302.6410 99999999.9999 99999999.9999 301.5560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132650 3.34269e+13 -2.73279e+08 1797.67 -4.69634e+13 7.70914e+07 -685.112 3.72944e+13 3.94995e+07 15010.1 GPRESSURE: 132650 3.34269e+13 -2.73279e+08 1759.44 -4.69634e+13 7.70914e+07 -681.479 3.72944e+13 3.94994e+07 15083.4 PRESSAVG: 132650 3.34269e+13 -2.73279e+08 2032.22 -4.69634e+13 7.7091e+07 -1254.5 3.72944e+13 3.9499e+07 14161.3 GPRESSAVG: 132650 3.34269e+13 -2.73279e+08 2029.1 -4.69634e+13 7.7091e+07 -1253.23 3.72944e+13 3.9499e+07 14157.6 ENERGY: 132650 7220.4749 13050.9503 5843.2679 95.9563 -31439.6174 99999999.9999 0.0000 0.0000 8419.5608 99999999.9999 300.6184 99999999.9999 99999999.9999 301.1590 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132700 3.34269e+13 -2.73278e+08 1363.68 -4.69634e+13 7.70908e+07 -1510.94 3.72944e+13 3.94999e+07 13955.4 GPRESSURE: 132700 3.34269e+13 -2.73278e+08 1386.65 -4.69634e+13 7.70908e+07 -1476.41 3.72944e+13 3.94998e+07 14037.3 PRESSAVG: 132700 3.34269e+13 -2.73278e+08 1887.69 -4.69634e+13 7.70914e+07 -1396.33 3.72944e+13 3.94996e+07 14411.9 GPRESSAVG: 132700 3.34269e+13 -2.73278e+08 1893.43 -4.69634e+13 7.70914e+07 -1394.97 3.72944e+13 3.94996e+07 14410.9 ENERGY: 132700 7226.5947 13050.7775 5873.9247 100.5728 -31436.7471 99999999.9999 0.0000 0.0000 8489.1853 99999999.9999 303.1043 99999999.9999 99999999.9999 302.1858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132750 3.34269e+13 -2.73279e+08 2164.3 -4.69634e+13 7.70913e+07 -1025.36 3.72944e+13 3.9499e+07 13057.9 GPRESSURE: 132750 3.34269e+13 -2.73279e+08 2185 -4.69634e+13 7.70913e+07 -983.326 3.72944e+13 3.9499e+07 13093.5 PRESSAVG: 132750 3.34269e+13 -2.73279e+08 1653.97 -4.69634e+13 7.70915e+07 -1294.24 3.72944e+13 3.9499e+07 14188 GPRESSAVG: 132750 3.34269e+13 -2.73279e+08 1653.76 -4.69634e+13 7.70915e+07 -1292.58 3.72944e+13 3.9499e+07 14181.5 ENERGY: 132750 7200.8801 13082.9566 5824.2191 94.4822 -31446.5557 99999999.9999 0.0000 0.0000 8490.2746 99999999.9999 303.1432 99999999.9999 99999999.9999 302.1339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132800 3.34269e+13 -2.73279e+08 2072.11 -4.69634e+13 7.70913e+07 -729.009 3.72944e+13 3.95011e+07 15308.4 GPRESSURE: 132800 3.34269e+13 -2.73279e+08 2078.55 -4.69634e+13 7.70913e+07 -797.956 3.72944e+13 3.95011e+07 15327.6 PRESSAVG: 132800 3.34269e+13 -2.73279e+08 2040.95 -4.69634e+13 7.70917e+07 -1181.82 3.72944e+13 3.94997e+07 14290.2 GPRESSAVG: 132800 3.34269e+13 -2.73279e+08 2040.87 -4.69634e+13 7.70917e+07 -1182.26 3.72944e+13 3.94997e+07 14286.8 ENERGY: 132800 7257.4854 13178.3664 5842.7353 92.1624 -31459.9893 99999999.9999 0.0000 0.0000 8316.2259 99999999.9999 296.9289 99999999.9999 99999999.9999 301.8964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132850 3.34269e+13 -2.73279e+08 1937.81 -4.69634e+13 7.70926e+07 -1380.03 3.72944e+13 3.94986e+07 13802.6 GPRESSURE: 132850 3.34269e+13 -2.73279e+08 1953.02 -4.69634e+13 7.70926e+07 -1391.68 3.72944e+13 3.94987e+07 13791.8 PRESSAVG: 132850 3.34269e+13 -2.73278e+08 2194.41 -4.69634e+13 7.70913e+07 -1246.82 3.72944e+13 3.94993e+07 14386.4 GPRESSAVG: 132850 3.34269e+13 -2.73278e+08 2191.97 -4.69634e+13 7.70913e+07 -1248.46 3.72944e+13 3.94993e+07 14383.4 ENERGY: 132850 7252.1209 13038.5282 5847.6128 96.8183 -31430.4474 99999999.9999 0.0000 0.0000 8454.4929 99999999.9999 301.8656 99999999.9999 99999999.9999 301.8379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132900 3.34269e+13 -2.73278e+08 1470.13 -4.69634e+13 7.70928e+07 -1299.55 3.72944e+13 3.95008e+07 15264.3 GPRESSURE: 132900 3.34269e+13 -2.73278e+08 1448.13 -4.69634e+13 7.70928e+07 -1351.62 3.72944e+13 3.95009e+07 15207.3 PRESSAVG: 132900 3.34269e+13 -2.73279e+08 1954 -4.69634e+13 7.70915e+07 -1221.84 3.72944e+13 3.94992e+07 14372.7 GPRESSAVG: 132900 3.34269e+13 -2.73279e+08 1955.8 -4.69634e+13 7.70915e+07 -1217.08 3.72944e+13 3.94992e+07 14368.4 ENERGY: 132900 7219.5999 13108.5875 5827.3971 91.7556 -31467.3811 99999999.9999 0.0000 0.0000 8584.9998 99999999.9999 306.5254 99999999.9999 99999999.9999 303.5582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 132950 3.34269e+13 -2.73279e+08 1820.86 -4.69634e+13 7.70919e+07 -1453.03 3.72944e+13 3.94987e+07 13171.7 GPRESSURE: 132950 3.34269e+13 -2.73279e+08 1770.32 -4.69634e+13 7.70919e+07 -1469.03 3.72944e+13 3.94988e+07 13169.5 PRESSAVG: 132950 3.34269e+13 -2.73279e+08 1997.38 -4.69634e+13 7.70914e+07 -1233.87 3.72944e+13 3.94992e+07 14476.7 GPRESSAVG: 132950 3.34269e+13 -2.73279e+08 1991.89 -4.69634e+13 7.70914e+07 -1238.13 3.72944e+13 3.94992e+07 14470.9 ENERGY: 132950 7237.7692 13067.7191 5833.4187 96.0488 -31440.0960 99999999.9999 0.0000 0.0000 8504.0665 99999999.9999 303.6357 99999999.9999 99999999.9999 304.0368 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133000 3.34269e+13 -2.73279e+08 2178.62 -4.69634e+13 7.70916e+07 -885.967 3.72944e+13 3.94992e+07 14449.7 GPRESSURE: 133000 3.34269e+13 -2.73279e+08 2265.86 -4.69634e+13 7.70916e+07 -921.707 3.72944e+13 3.94992e+07 14543.2 PRESSAVG: 133000 3.34269e+13 -2.73278e+08 1769.86 -4.69634e+13 7.70911e+07 -990.917 3.72944e+13 3.94994e+07 14197.4 GPRESSAVG: 133000 3.34269e+13 -2.73278e+08 1776.48 -4.69634e+13 7.70911e+07 -991.383 3.72944e+13 3.94995e+07 14194.5 TIMING: 133000 CPU: 4471.82, 0.0333802/step Wall: 4471.82, 0.0333802/step, 1.09413 hours remaining, 71650 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133000 7211.1801 13017.4366 5847.2893 88.6962 -31467.0470 99999999.9999 0.0000 0.0000 8515.4803 99999999.9999 304.0432 99999999.9999 99999999.9999 303.2827 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133050 3.34269e+13 -2.73279e+08 1593.14 -4.69634e+13 7.70905e+07 -1042.46 3.72944e+13 3.94978e+07 14973.7 GPRESSURE: 133050 3.34269e+13 -2.73279e+08 1558.77 -4.69634e+13 7.70905e+07 -1090.69 3.72944e+13 3.94978e+07 14920.6 PRESSAVG: 133050 3.34269e+13 -2.73279e+08 1955.4 -4.69634e+13 7.70912e+07 -1459.33 3.72944e+13 3.94994e+07 14278.7 GPRESSAVG: 133050 3.34269e+13 -2.73279e+08 1950.9 -4.69634e+13 7.70912e+07 -1456.54 3.72944e+13 3.94994e+07 14273.2 ENERGY: 133050 7252.8154 13106.8473 5811.8232 88.3548 -31437.1569 99999999.9999 0.0000 0.0000 8523.9674 99999999.9999 304.3462 99999999.9999 99999999.9999 303.4894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133100 3.34269e+13 -2.73278e+08 1052.13 -4.69634e+13 7.70909e+07 -1509.87 3.72944e+13 3.94986e+07 14077.1 GPRESSURE: 133100 3.34269e+13 -2.73278e+08 1140.35 -4.69634e+13 7.70909e+07 -1459.55 3.72944e+13 3.94986e+07 14008.3 PRESSAVG: 133100 3.34269e+13 -2.73279e+08 1930.7 -4.69634e+13 7.70915e+07 -1420.88 3.72944e+13 3.94992e+07 14594.7 GPRESSAVG: 133100 3.34269e+13 -2.73279e+08 1933.34 -4.69634e+13 7.70915e+07 -1423.01 3.72944e+13 3.94992e+07 14590.7 ENERGY: 133100 7204.6335 13017.6314 5867.7585 90.2720 -31446.0614 99999999.9999 0.0000 0.0000 8478.3576 99999999.9999 302.7177 99999999.9999 99999999.9999 303.6845 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133150 3.34269e+13 -2.73278e+08 2405.58 -4.69634e+13 7.70917e+07 -898.041 3.72944e+13 3.94983e+07 13885.5 GPRESSURE: 133150 3.34269e+13 -2.73278e+08 2344.94 -4.69634e+13 7.70916e+07 -890.872 3.72944e+13 3.94982e+07 13863.8 PRESSAVG: 133150 3.34269e+13 -2.73278e+08 1635.35 -4.69634e+13 7.70919e+07 -1170.74 3.72944e+13 3.9499e+07 14147.3 GPRESSAVG: 133150 3.34269e+13 -2.73278e+08 1637.15 -4.69634e+13 7.70919e+07 -1170.87 3.72944e+13 3.9499e+07 14138 ENERGY: 133150 7237.9332 13054.3905 5857.4072 90.3982 -31427.9665 99999999.9999 0.0000 0.0000 8437.1801 99999999.9999 301.2475 99999999.9999 99999999.9999 303.1712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133200 3.34269e+13 -2.73279e+08 1645.9 -4.69634e+13 7.70916e+07 -1420.61 3.72944e+13 3.94977e+07 14841.4 GPRESSURE: 133200 3.34269e+13 -2.73279e+08 1590.23 -4.69634e+13 7.70916e+07 -1401.54 3.72944e+13 3.94976e+07 14836.5 PRESSAVG: 133200 3.34269e+13 -2.73278e+08 1891.62 -4.69634e+13 7.70915e+07 -1455.04 3.72944e+13 3.94989e+07 14179 GPRESSAVG: 133200 3.34269e+13 -2.73278e+08 1888.08 -4.69634e+13 7.70915e+07 -1455.76 3.72944e+13 3.94989e+07 14177.7 ENERGY: 133200 7243.4499 12978.3598 5887.3724 100.3453 -31432.8434 99999999.9999 0.0000 0.0000 8496.0928 99999999.9999 303.3510 99999999.9999 99999999.9999 302.9290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133250 3.34269e+13 -2.73279e+08 1953.71 -4.69634e+13 7.70927e+07 -2085.29 3.72944e+13 3.95003e+07 12433.6 GPRESSURE: 133250 3.34269e+13 -2.73279e+08 1992.34 -4.69634e+13 7.70926e+07 -2043.11 3.72944e+13 3.95004e+07 12469.2 PRESSAVG: 133250 3.34269e+13 -2.73279e+08 2091.32 -4.69634e+13 7.70913e+07 -1336.95 3.72944e+13 3.94992e+07 13993.4 GPRESSAVG: 133250 3.34269e+13 -2.73279e+08 2090.87 -4.69634e+13 7.70913e+07 -1336.68 3.72944e+13 3.94992e+07 13990.6 ENERGY: 133250 7232.2792 13007.3349 5863.2983 94.9497 -31438.1831 99999999.9999 0.0000 0.0000 8445.8627 99999999.9999 301.5575 99999999.9999 99999999.9999 301.5961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133300 3.34269e+13 -2.73278e+08 1664.56 -4.69634e+13 7.70917e+07 -906.138 3.72944e+13 3.95009e+07 13906 GPRESSURE: 133300 3.34269e+13 -2.73278e+08 1636.58 -4.69634e+13 7.70917e+07 -950.373 3.72944e+13 3.95009e+07 13915.9 PRESSAVG: 133300 3.34269e+13 -2.73279e+08 2079.6 -4.69634e+13 7.70916e+07 -1303.93 3.72944e+13 3.9499e+07 14173.7 GPRESSAVG: 133300 3.34269e+13 -2.73279e+08 2082.69 -4.69634e+13 7.70916e+07 -1304.06 3.72944e+13 3.9499e+07 14166.9 ENERGY: 133300 7250.6704 13154.0923 5871.9766 91.5424 -31452.5603 99999999.9999 0.0000 0.0000 8391.4311 99999999.9999 299.6140 99999999.9999 99999999.9999 301.1282 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133350 3.34269e+13 -2.7328e+08 1001.76 -4.69634e+13 7.7092e+07 -1060.63 3.72944e+13 3.95006e+07 13878.8 GPRESSURE: 133350 3.34269e+13 -2.7328e+08 1097.79 -4.69634e+13 7.70919e+07 -1017.77 3.72944e+13 3.95006e+07 13914.6 PRESSAVG: 133350 3.34269e+13 -2.73279e+08 1691.75 -4.69634e+13 7.70916e+07 -947.262 3.72944e+13 3.94997e+07 14425.6 GPRESSAVG: 133350 3.34269e+13 -2.73279e+08 1693.93 -4.69634e+13 7.70916e+07 -949.344 3.72944e+13 3.94997e+07 14424.9 ENERGY: 133350 7173.1859 13073.7210 5881.4008 83.6908 -31438.0563 99999999.9999 0.0000 0.0000 8488.7843 99999999.9999 303.0900 99999999.9999 99999999.9999 303.2770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133400 3.34269e+13 -2.73278e+08 1898.7 -4.69634e+13 7.70922e+07 -797.695 3.72944e+13 3.94998e+07 14093.1 GPRESSURE: 133400 3.34269e+13 -2.73278e+08 1846.74 -4.69634e+13 7.70923e+07 -846.095 3.72944e+13 3.94998e+07 14069.4 PRESSAVG: 133400 3.34269e+13 -2.73278e+08 1827.11 -4.69634e+13 7.70917e+07 -956.321 3.72944e+13 3.94997e+07 14466.6 GPRESSAVG: 133400 3.34269e+13 -2.73278e+08 1825.88 -4.69634e+13 7.70917e+07 -959.312 3.72944e+13 3.94997e+07 14463.1 ENERGY: 133400 7222.3795 13031.9344 5885.2494 94.7553 -31467.2590 99999999.9999 0.0000 0.0000 8548.1954 99999999.9999 305.2113 99999999.9999 99999999.9999 302.8198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133450 3.34269e+13 -2.73279e+08 1973.62 -4.69634e+13 7.70924e+07 -1902.11 3.72944e+13 3.94984e+07 14764.8 GPRESSURE: 133450 3.34269e+13 -2.73278e+08 1980.41 -4.69634e+13 7.70923e+07 -1828.15 3.72944e+13 3.94984e+07 14719.5 PRESSAVG: 133450 3.34269e+13 -2.73279e+08 1969.7 -4.69634e+13 7.70918e+07 -1032.44 3.72944e+13 3.94992e+07 14266.1 GPRESSAVG: 133450 3.34269e+13 -2.73279e+08 1970.96 -4.69634e+13 7.70918e+07 -1029.02 3.72944e+13 3.94992e+07 14260 ENERGY: 133450 7205.5394 13103.9155 5815.2228 84.6976 -31474.1652 99999999.9999 0.0000 0.0000 8593.0594 99999999.9999 306.8131 99999999.9999 99999999.9999 303.2194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133500 3.34269e+13 -2.73279e+08 1513.95 -4.69634e+13 7.7092e+07 -1336.18 3.72944e+13 3.94996e+07 13460.4 GPRESSURE: 133500 3.34269e+13 -2.73279e+08 1455.53 -4.69634e+13 7.70921e+07 -1343.36 3.72944e+13 3.94995e+07 13423.5 PRESSAVG: 133500 3.34269e+13 -2.73278e+08 1590.56 -4.69634e+13 7.70915e+07 -1558.68 3.72944e+13 3.94993e+07 14133.8 GPRESSAVG: 133500 3.34269e+13 -2.73278e+08 1589.41 -4.69634e+13 7.70915e+07 -1555.01 3.72944e+13 3.94993e+07 14130.5 TIMING: 133500 CPU: 4488.45, 0.0332617/step Wall: 4488.45, 0.0332617/step, 1.08563 hours remaining, 71511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133500 7144.1272 13053.9235 5880.3756 97.0749 -31456.2859 99999999.9999 0.0000 0.0000 8530.6895 99999999.9999 304.5862 99999999.9999 99999999.9999 304.7398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133550 3.34269e+13 -2.73279e+08 2279.37 -4.69634e+13 7.70918e+07 -1282.69 3.72944e+13 3.9498e+07 14618.4 GPRESSURE: 133550 3.34269e+13 -2.73279e+08 2252.3 -4.69634e+13 7.70918e+07 -1242.79 3.72944e+13 3.9498e+07 14674.9 PRESSAVG: 133550 3.34269e+13 -2.73279e+08 2150.49 -4.69634e+13 7.70915e+07 -1302.19 3.72944e+13 3.94992e+07 14087 GPRESSAVG: 133550 3.34269e+13 -2.73279e+08 2150.85 -4.69634e+13 7.70915e+07 -1303.07 3.72944e+13 3.94992e+07 14086.5 ENERGY: 133550 7190.6711 13067.8683 5848.7792 86.0457 -31469.5452 99999999.9999 0.0000 0.0000 8547.4858 99999999.9999 305.1859 99999999.9999 99999999.9999 303.6501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133600 3.34269e+13 -2.73278e+08 2380.7 -4.69634e+13 7.70903e+07 -1580.2 3.72944e+13 3.94991e+07 14721.9 GPRESSURE: 133600 3.34269e+13 -2.73278e+08 2271.48 -4.69634e+13 7.70903e+07 -1561.17 3.72944e+13 3.94991e+07 14730.3 PRESSAVG: 133600 3.34269e+13 -2.73278e+08 2174.15 -4.69634e+13 7.70913e+07 -1314.32 3.72944e+13 3.94999e+07 14536.1 GPRESSAVG: 133600 3.34269e+13 -2.73278e+08 2168.28 -4.69634e+13 7.70913e+07 -1312.51 3.72944e+13 3.94999e+07 14531 ENERGY: 133600 7243.2928 13007.3496 5893.9803 84.6116 -31447.7421 99999999.9999 0.0000 0.0000 8543.8003 99999999.9999 305.0543 99999999.9999 99999999.9999 302.6346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133650 3.34269e+13 -2.73278e+08 2444.93 -4.69634e+13 7.70908e+07 -1422.77 3.72944e+13 3.94992e+07 13457.7 GPRESSURE: 133650 3.34269e+13 -2.73278e+08 2504.67 -4.69634e+13 7.70908e+07 -1415.58 3.72944e+13 3.94991e+07 13498.3 PRESSAVG: 133650 3.34269e+13 -2.73278e+08 1905.41 -4.69634e+13 7.70915e+07 -1117.02 3.72944e+13 3.94992e+07 13749.1 GPRESSAVG: 133650 3.34269e+13 -2.73278e+08 1909.54 -4.69634e+13 7.70915e+07 -1119.84 3.72944e+13 3.94992e+07 13750.1 ENERGY: 133650 7189.1684 13118.2042 5866.8197 86.4721 -31437.2902 99999999.9999 0.0000 0.0000 8379.1092 99999999.9999 299.1741 99999999.9999 99999999.9999 302.3666 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133700 3.34269e+13 -2.73278e+08 1657.7 -4.69634e+13 7.70909e+07 -1216.42 3.72944e+13 3.94987e+07 15344.5 GPRESSURE: 133700 3.34269e+13 -2.73278e+08 1594.93 -4.69634e+13 7.70909e+07 -1252.8 3.72944e+13 3.94986e+07 15288.9 PRESSAVG: 133700 3.34269e+13 -2.73279e+08 1726.46 -4.69634e+13 7.70909e+07 -1359.31 3.72944e+13 3.94993e+07 14290.2 GPRESSAVG: 133700 3.34269e+13 -2.73279e+08 1724.32 -4.69634e+13 7.70909e+07 -1360.31 3.72944e+13 3.94993e+07 14285.8 ENERGY: 133700 7203.4974 12987.5756 5837.3439 92.7514 -31443.4100 99999999.9999 0.0000 0.0000 8467.8457 99999999.9999 302.3424 99999999.9999 99999999.9999 300.0514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133750 3.34269e+13 -2.73278e+08 2374.39 -4.69634e+13 7.70907e+07 -1730.52 3.72944e+13 3.95e+07 13688.5 GPRESSURE: 133750 3.34269e+13 -2.73278e+08 2413.72 -4.69634e+13 7.70907e+07 -1685.18 3.72944e+13 3.95e+07 13735.1 PRESSAVG: 133750 3.34269e+13 -2.73278e+08 1990.13 -4.69634e+13 7.70916e+07 -1351.03 3.72944e+13 3.94994e+07 14466.8 GPRESSAVG: 133750 3.34269e+13 -2.73278e+08 1993.96 -4.69634e+13 7.70916e+07 -1349.88 3.72944e+13 3.94994e+07 14466.7 ENERGY: 133750 7171.2262 13083.8611 5808.4461 81.3265 -31458.0751 99999999.9999 0.0000 0.0000 8441.9725 99999999.9999 301.4186 99999999.9999 99999999.9999 300.1951 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133800 3.34269e+13 -2.73279e+08 1159.03 -4.69634e+13 7.70915e+07 -862.468 3.72944e+13 3.95004e+07 14361.9 GPRESSURE: 133800 3.34269e+13 -2.73279e+08 1246.37 -4.69634e+13 7.70914e+07 -908.859 3.72944e+13 3.95005e+07 14366.7 PRESSAVG: 133800 3.34269e+13 -2.73279e+08 1904.39 -4.69634e+13 7.70914e+07 -1028.67 3.72944e+13 3.94992e+07 14461.3 GPRESSAVG: 133800 3.34269e+13 -2.73279e+08 1904.22 -4.69634e+13 7.70914e+07 -1030.31 3.72944e+13 3.94992e+07 14455 ENERGY: 133800 7201.9449 13077.2380 5855.7821 90.4024 -31480.8056 99999999.9999 0.0000 0.0000 8364.1628 99999999.9999 298.6404 99999999.9999 99999999.9999 300.5598 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133850 3.34269e+13 -2.73279e+08 2240.41 -4.69634e+13 7.70912e+07 -1348.13 3.72944e+13 3.94989e+07 13585.4 GPRESSURE: 133850 3.34269e+13 -2.73279e+08 2186.9 -4.69634e+13 7.70912e+07 -1358.05 3.72944e+13 3.94989e+07 13637.8 PRESSAVG: 133850 3.34269e+13 -2.73279e+08 1942.45 -4.69634e+13 7.70914e+07 -1153.58 3.72944e+13 3.9499e+07 14186.2 GPRESSAVG: 133850 3.34269e+13 -2.73279e+08 1938.1 -4.69634e+13 7.70914e+07 -1153.92 3.72944e+13 3.9499e+07 14185.6 ENERGY: 133850 7178.4285 13133.9808 5834.7128 83.2042 -31462.3332 99999999.9999 0.0000 0.0000 8326.9418 99999999.9999 297.3115 99999999.9999 99999999.9999 299.3072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133900 3.34269e+13 -2.73278e+08 1817.49 -4.69634e+13 7.70914e+07 -991.367 3.72944e+13 3.9498e+07 14372.1 GPRESSURE: 133900 3.34269e+13 -2.73278e+08 1798.87 -4.69634e+13 7.70914e+07 -979.783 3.72944e+13 3.9498e+07 14354.1 PRESSAVG: 133900 3.34269e+13 -2.73279e+08 1671.74 -4.69634e+13 7.70912e+07 -1191.73 3.72944e+13 3.94994e+07 14200.8 GPRESSAVG: 133900 3.34269e+13 -2.73279e+08 1675.08 -4.69634e+13 7.70912e+07 -1186.85 3.72944e+13 3.94994e+07 14197.6 ENERGY: 133900 7222.0852 13005.1486 5827.9896 81.2512 -31451.4227 99999999.9999 0.0000 0.0000 8383.0212 99999999.9999 299.3138 99999999.9999 99999999.9999 298.7211 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 133950 3.34269e+13 -2.73278e+08 2591.98 -4.69634e+13 7.70904e+07 -1287.04 3.72944e+13 3.94998e+07 15239.7 GPRESSURE: 133950 3.34269e+13 -2.73278e+08 2497.22 -4.69634e+13 7.70904e+07 -1292.83 3.72944e+13 3.94999e+07 15209.4 PRESSAVG: 133950 3.34269e+13 -2.73279e+08 2256.35 -4.69634e+13 7.70914e+07 -1188.05 3.72944e+13 3.94993e+07 14120.9 GPRESSAVG: 133950 3.34269e+13 -2.73279e+08 2252.73 -4.69634e+13 7.70914e+07 -1189.75 3.72944e+13 3.94993e+07 14116.1 ENERGY: 133950 7198.0130 13071.1931 5809.2561 93.0679 -31451.0207 99999999.9999 0.0000 0.0000 8347.5567 99999999.9999 298.0475 99999999.9999 99999999.9999 298.9705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134000 3.34269e+13 -2.73279e+08 1153.94 -4.69634e+13 7.7091e+07 -1102.34 3.72944e+13 3.94986e+07 14686.1 GPRESSURE: 134000 3.34269e+13 -2.73279e+08 1084.02 -4.69634e+13 7.7091e+07 -1111.98 3.72944e+13 3.94986e+07 14678.6 PRESSAVG: 134000 3.34269e+13 -2.73278e+08 1942.22 -4.69634e+13 7.70913e+07 -1251.29 3.72944e+13 3.94996e+07 14643.1 GPRESSAVG: 134000 3.34269e+13 -2.73278e+08 1941.46 -4.69634e+13 7.70913e+07 -1250.93 3.72944e+13 3.94996e+07 14640.3 TIMING: 134000 CPU: 4505.12, 0.0333566/step Wall: 4505.12, 0.0333566/step, 1.08409 hours remaining, 71599 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134000 7207.6611 13078.6292 5865.1802 89.4958 -31463.8072 99999999.9999 0.0000 0.0000 8411.8439 99999999.9999 300.3429 99999999.9999 99999999.9999 300.0130 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134050 3.34269e+13 -2.73279e+08 2219.64 -4.69634e+13 7.70914e+07 -1214.77 3.72944e+13 3.94992e+07 14463.1 GPRESSURE: 134050 3.34269e+13 -2.73279e+08 2225.12 -4.69634e+13 7.70915e+07 -1195.74 3.72944e+13 3.94992e+07 14433.3 PRESSAVG: 134050 3.34269e+13 -2.73278e+08 1762.28 -4.69634e+13 7.70914e+07 -1220.62 3.72944e+13 3.9499e+07 14044.9 GPRESSAVG: 134050 3.34269e+13 -2.73278e+08 1762.1 -4.69634e+13 7.70914e+07 -1220.86 3.72944e+13 3.9499e+07 14039.4 ENERGY: 134050 7151.3258 12963.3890 5784.3367 97.2898 -31466.3752 99999999.9999 0.0000 0.0000 8505.7450 99999999.9999 303.6956 99999999.9999 99999999.9999 300.0787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134100 3.34269e+13 -2.73277e+08 2380.8 -4.69634e+13 7.70922e+07 -1333.84 3.72944e+13 3.95002e+07 13495.9 GPRESSURE: 134100 3.34269e+13 -2.73278e+08 2412.87 -4.69634e+13 7.70922e+07 -1264.77 3.72944e+13 3.95002e+07 13493.7 PRESSAVG: 134100 3.34269e+13 -2.73279e+08 1999.92 -4.69634e+13 7.70916e+07 -1267.52 3.72944e+13 3.94995e+07 14462.6 GPRESSAVG: 134100 3.34269e+13 -2.73279e+08 2001.59 -4.69634e+13 7.70916e+07 -1269.23 3.72944e+13 3.94995e+07 14463.3 ENERGY: 134100 7209.3192 13101.9687 5818.8722 108.0679 -31466.9679 99999999.9999 0.0000 0.0000 8368.8462 99999999.9999 298.8076 99999999.9999 99999999.9999 299.6245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134150 3.34269e+13 -2.73279e+08 1968.72 -4.69634e+13 7.70919e+07 -1603.09 3.72944e+13 3.95014e+07 13669.1 GPRESSURE: 134150 3.34269e+13 -2.73279e+08 1922.61 -4.69634e+13 7.70919e+07 -1614.17 3.72944e+13 3.95013e+07 13710.9 PRESSAVG: 134150 3.34269e+13 -2.73279e+08 1881.39 -4.69634e+13 7.70917e+07 -1445.07 3.72944e+13 3.94992e+07 14408 GPRESSAVG: 134150 3.34269e+13 -2.73279e+08 1880.71 -4.69634e+13 7.70917e+07 -1443.37 3.72944e+13 3.94992e+07 14404.9 ENERGY: 134150 7185.8884 13057.4138 5825.3378 92.9390 -31466.0397 99999999.9999 0.0000 0.0000 8354.7474 99999999.9999 298.3043 99999999.9999 99999999.9999 300.9018 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134200 3.34269e+13 -2.73278e+08 2258.63 -4.69634e+13 7.70918e+07 -851.032 3.72944e+13 3.94991e+07 14365.1 GPRESSURE: 134200 3.34269e+13 -2.73278e+08 2228.76 -4.69634e+13 7.70918e+07 -860.221 3.72944e+13 3.94991e+07 14370.5 PRESSAVG: 134200 3.34269e+13 -2.73279e+08 1996.62 -4.69634e+13 7.70915e+07 -1263.71 3.72944e+13 3.94999e+07 13893.8 GPRESSAVG: 134200 3.34269e+13 -2.73279e+08 1998.55 -4.69634e+13 7.70915e+07 -1264.4 3.72944e+13 3.94999e+07 13889.1 ENERGY: 134200 7193.6289 13057.8001 5842.5387 92.7810 -31445.2170 99999999.9999 0.0000 0.0000 8383.6749 99999999.9999 299.3371 99999999.9999 99999999.9999 298.7630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134250 3.34269e+13 -2.73279e+08 1628.28 -4.69634e+13 7.70914e+07 -1520.2 3.72944e+13 3.94999e+07 14424.1 GPRESSURE: 134250 3.34269e+13 -2.73279e+08 1612.18 -4.69634e+13 7.70914e+07 -1488.23 3.72944e+13 3.95e+07 14387.1 PRESSAVG: 134250 3.34269e+13 -2.73278e+08 1949.51 -4.69634e+13 7.70915e+07 -1107.32 3.72944e+13 3.9499e+07 14632.7 GPRESSAVG: 134250 3.34269e+13 -2.73278e+08 1950.54 -4.69634e+13 7.70915e+07 -1106.94 3.72944e+13 3.9499e+07 14626.3 ENERGY: 134250 7230.0127 13136.6192 5815.2451 87.2069 -31434.7363 99999999.9999 0.0000 0.0000 8414.2913 99999999.9999 300.4303 99999999.9999 99999999.9999 301.0823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134300 3.34269e+13 -2.73279e+08 1816.06 -4.69634e+13 7.70913e+07 -1272.43 3.72944e+13 3.94999e+07 14442.6 GPRESSURE: 134300 3.34269e+13 -2.73279e+08 1820.15 -4.69634e+13 7.70912e+07 -1272.85 3.72944e+13 3.94999e+07 14493.3 PRESSAVG: 134300 3.34269e+13 -2.73279e+08 1850.94 -4.69634e+13 7.70914e+07 -1257.7 3.72944e+13 3.94992e+07 14127 GPRESSAVG: 134300 3.34269e+13 -2.73279e+08 1848.8 -4.69634e+13 7.70914e+07 -1252.85 3.72944e+13 3.94992e+07 14127 ENERGY: 134300 7198.5911 13137.9088 5851.0626 97.1711 -31426.5234 99999999.9999 0.0000 0.0000 8349.5440 99999999.9999 298.1185 99999999.9999 99999999.9999 301.6105 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134350 3.34269e+13 -2.73279e+08 1516.04 -4.69634e+13 7.70902e+07 -868.823 3.72944e+13 3.94989e+07 14160.4 GPRESSURE: 134350 3.34269e+13 -2.73279e+08 1558.15 -4.69634e+13 7.70902e+07 -952.762 3.72944e+13 3.94989e+07 14180.9 PRESSAVG: 134350 3.34269e+13 -2.73279e+08 1679.03 -4.69634e+13 7.70916e+07 -1191.35 3.72944e+13 3.94993e+07 13925 GPRESSAVG: 134350 3.34269e+13 -2.73279e+08 1677.46 -4.69634e+13 7.70916e+07 -1190.82 3.72944e+13 3.94993e+07 13921.5 ENERGY: 134350 7170.9477 13160.1718 5811.0710 83.2643 -31413.4214 99999999.9999 0.0000 0.0000 8284.1996 99999999.9999 295.7854 99999999.9999 99999999.9999 300.5957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134400 3.34269e+13 -2.73279e+08 2543.28 -4.69634e+13 7.70914e+07 -973.207 3.72944e+13 3.94985e+07 14996.6 GPRESSURE: 134400 3.34269e+13 -2.73279e+08 2513.09 -4.69634e+13 7.70913e+07 -989.688 3.72944e+13 3.94985e+07 15037.7 PRESSAVG: 134400 3.34269e+13 -2.73279e+08 1901.9 -4.69634e+13 7.70916e+07 -1298.52 3.72944e+13 3.94993e+07 14618.3 GPRESSAVG: 134400 3.34269e+13 -2.73279e+08 1904.84 -4.69634e+13 7.70916e+07 -1300.87 3.72944e+13 3.94993e+07 14610.6 ENERGY: 134400 7154.0455 13033.9097 5832.0971 95.9959 -31421.8577 99999999.9999 0.0000 0.0000 8387.7442 99999999.9999 299.4824 99999999.9999 99999999.9999 300.1313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134450 3.34269e+13 -2.73279e+08 2125.26 -4.69634e+13 7.70913e+07 -1479.41 3.72944e+13 3.94988e+07 15207.1 GPRESSURE: 134450 3.34269e+13 -2.73279e+08 2137.27 -4.69634e+13 7.70912e+07 -1489.42 3.72944e+13 3.94988e+07 15217 PRESSAVG: 134450 3.34269e+13 -2.73279e+08 1693.11 -4.69634e+13 7.70913e+07 -1140.3 3.72944e+13 3.94994e+07 14182 GPRESSAVG: 134450 3.34269e+13 -2.73279e+08 1693.41 -4.69634e+13 7.70913e+07 -1145.06 3.72944e+13 3.94994e+07 14182.5 ENERGY: 134450 7203.5417 12920.0183 5858.3387 99.0014 -31433.5536 99999999.9999 0.0000 0.0000 8356.8493 99999999.9999 298.3793 99999999.9999 99999999.9999 298.4846 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134500 3.34269e+13 -2.73279e+08 2793.14 -4.69634e+13 7.70924e+07 -1570.6 3.72944e+13 3.94987e+07 13832.5 GPRESSURE: 134500 3.34269e+13 -2.73279e+08 2792.16 -4.69634e+13 7.70925e+07 -1601.1 3.72944e+13 3.94986e+07 13773.3 PRESSAVG: 134500 3.34269e+13 -2.73279e+08 1959.15 -4.69634e+13 7.70917e+07 -1574.22 3.72944e+13 3.94996e+07 14313.1 GPRESSAVG: 134500 3.34269e+13 -2.73279e+08 1960.5 -4.69634e+13 7.70917e+07 -1572.07 3.72944e+13 3.94996e+07 14308.7 TIMING: 134500 CPU: 4521.8, 0.0333456/step Wall: 4521.8, 0.0333456/step, 1.0791 hours remaining, 71581 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134500 7256.4401 13068.3652 5817.0569 94.2821 -31460.2672 99999999.9999 0.0000 0.0000 8252.5865 99999999.9999 294.6566 99999999.9999 99999999.9999 298.6978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134550 3.34269e+13 -2.73279e+08 1702.29 -4.69634e+13 7.70927e+07 -1141.93 3.72944e+13 3.95016e+07 13597 GPRESSURE: 134550 3.34269e+13 -2.73279e+08 1747 -4.69634e+13 7.70927e+07 -1158.71 3.72944e+13 3.95016e+07 13664.4 PRESSAVG: 134550 3.34269e+13 -2.73278e+08 1953.58 -4.69634e+13 7.70917e+07 -982.232 3.72944e+13 3.94992e+07 14246.3 GPRESSAVG: 134550 3.34269e+13 -2.73278e+08 1952.05 -4.69634e+13 7.70917e+07 -982.983 3.72944e+13 3.94992e+07 14240.2 ENERGY: 134550 7199.4998 12964.1845 5861.9891 93.0089 -31471.5557 99999999.9999 0.0000 0.0000 8354.6293 99999999.9999 298.3000 99999999.9999 99999999.9999 296.9839 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134600 3.34269e+13 -2.73279e+08 1995.02 -4.69634e+13 7.7092e+07 -1227.65 3.72944e+13 3.95006e+07 13548 GPRESSURE: 134600 3.34269e+13 -2.73279e+08 2023.06 -4.69634e+13 7.70919e+07 -1218.37 3.72944e+13 3.95007e+07 13563 PRESSAVG: 134600 3.34269e+13 -2.73279e+08 1972.25 -4.69634e+13 7.70917e+07 -1265.53 3.72944e+13 3.94997e+07 14064 GPRESSAVG: 134600 3.34269e+13 -2.73279e+08 1973.14 -4.69634e+13 7.70917e+07 -1267.01 3.72944e+13 3.94997e+07 14062.8 ENERGY: 134600 7176.6723 13044.0572 5833.1807 85.0532 -31484.8276 99999999.9999 0.0000 0.0000 8362.6703 99999999.9999 298.5871 99999999.9999 99999999.9999 297.3614 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134650 3.34269e+13 -2.73278e+08 1323.91 -4.69634e+13 7.70913e+07 -1263.67 3.72944e+13 3.9499e+07 14672.8 GPRESSURE: 134650 3.34269e+13 -2.73278e+08 1306.97 -4.69634e+13 7.70914e+07 -1278.56 3.72944e+13 3.9499e+07 14614.7 PRESSAVG: 134650 3.34269e+13 -2.73278e+08 1817.29 -4.69634e+13 7.70916e+07 -1467.6 3.72944e+13 3.94993e+07 14003.4 GPRESSAVG: 134650 3.34269e+13 -2.73278e+08 1812.48 -4.69634e+13 7.70916e+07 -1463.64 3.72944e+13 3.94993e+07 13996.3 ENERGY: 134650 7207.8274 12908.5511 5872.7897 94.0264 -31441.4623 99999999.9999 0.0000 0.0000 8340.2830 99999999.9999 297.7878 99999999.9999 99999999.9999 298.2109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134700 3.34269e+13 -2.73279e+08 2862.51 -4.69634e+13 7.70908e+07 -1009.95 3.72944e+13 3.9499e+07 14856.9 GPRESSURE: 134700 3.34269e+13 -2.73279e+08 2845.41 -4.69634e+13 7.70908e+07 -1010.4 3.72944e+13 3.94991e+07 14860.2 PRESSAVG: 134700 3.34269e+13 -2.73279e+08 1952.27 -4.69634e+13 7.70914e+07 -1162.43 3.72944e+13 3.94998e+07 14485.9 GPRESSAVG: 134700 3.34269e+13 -2.73279e+08 1957.14 -4.69634e+13 7.70914e+07 -1164.12 3.72944e+13 3.94998e+07 14479.3 ENERGY: 134700 7170.4999 13049.1564 5829.1009 80.7449 -31475.5798 99999999.9999 0.0000 0.0000 8314.4133 99999999.9999 296.8641 99999999.9999 99999999.9999 296.4056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134750 3.34269e+13 -2.73279e+08 2338.3 -4.69634e+13 7.70904e+07 -1439.73 3.72944e+13 3.94989e+07 15175.6 GPRESSURE: 134750 3.34269e+13 -2.73279e+08 2345.04 -4.69634e+13 7.70904e+07 -1509.53 3.72944e+13 3.94989e+07 15186.7 PRESSAVG: 134750 3.34269e+13 -2.73279e+08 2216.71 -4.69634e+13 7.70914e+07 -1407.54 3.72944e+13 3.94992e+07 14128.4 GPRESSAVG: 134750 3.34269e+13 -2.73279e+08 2218.53 -4.69634e+13 7.70914e+07 -1408.32 3.72944e+13 3.94992e+07 14126.9 ENERGY: 134750 7164.7689 12974.0296 5832.2202 95.9437 -31458.0964 99999999.9999 0.0000 0.0000 8373.9001 99999999.9999 298.9881 99999999.9999 99999999.9999 297.9829 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134800 3.34269e+13 -2.73279e+08 2173.07 -4.69634e+13 7.70918e+07 -1411.44 3.72944e+13 3.94987e+07 14956.8 GPRESSURE: 134800 3.34269e+13 -2.73279e+08 2060.62 -4.69634e+13 7.70917e+07 -1418.11 3.72944e+13 3.94988e+07 14975 PRESSAVG: 134800 3.34269e+13 -2.73279e+08 1871.69 -4.69634e+13 7.70912e+07 -1062.96 3.72944e+13 3.94994e+07 14481.8 GPRESSAVG: 134800 3.34269e+13 -2.73279e+08 1869.09 -4.69634e+13 7.70912e+07 -1067.24 3.72944e+13 3.94994e+07 14482.9 ENERGY: 134800 7207.7933 13094.3743 5870.7493 96.3833 -31459.8328 99999999.9999 0.0000 0.0000 8274.5971 99999999.9999 295.4425 99999999.9999 99999999.9999 297.2355 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134850 3.34269e+13 -2.73279e+08 2309.02 -4.69634e+13 7.70923e+07 -1868.71 3.72944e+13 3.94995e+07 14289.7 GPRESSURE: 134850 3.34269e+13 -2.73279e+08 2334.95 -4.69634e+13 7.70922e+07 -1860.79 3.72944e+13 3.94994e+07 14283.5 PRESSAVG: 134850 3.34269e+13 -2.73278e+08 2248.06 -4.69634e+13 7.70916e+07 -1224.31 3.72944e+13 3.94988e+07 14391.4 GPRESSAVG: 134850 3.34269e+13 -2.73278e+08 2248.41 -4.69634e+13 7.70916e+07 -1216.72 3.72944e+13 3.94988e+07 14387 ENERGY: 134850 7191.8144 13015.6967 5853.2854 91.9489 -31482.0476 99999999.9999 0.0000 0.0000 8275.4672 99999999.9999 295.4736 99999999.9999 99999999.9999 297.4009 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134900 3.34269e+13 -2.73279e+08 1892.74 -4.69634e+13 7.70914e+07 -837.529 3.72944e+13 3.94997e+07 14328.7 GPRESSURE: 134900 3.34269e+13 -2.73279e+08 1957.15 -4.69634e+13 7.70915e+07 -812.312 3.72944e+13 3.94997e+07 14300.8 PRESSAVG: 134900 3.34269e+13 -2.73279e+08 1795.69 -4.69634e+13 7.70918e+07 -1519.09 3.72944e+13 3.94999e+07 13843.8 GPRESSAVG: 134900 3.34269e+13 -2.73279e+08 1796.5 -4.69634e+13 7.70918e+07 -1522.34 3.72944e+13 3.94999e+07 13838.3 ENERGY: 134900 7149.4851 12893.4989 5841.0777 100.7808 -31474.3215 99999999.9999 0.0000 0.0000 8380.5028 99999999.9999 299.2238 99999999.9999 99999999.9999 295.9607 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 134950 3.34269e+13 -2.73279e+08 1382.7 -4.69634e+13 7.70912e+07 -1552.71 3.72944e+13 3.95004e+07 14137.8 GPRESSURE: 134950 3.34269e+13 -2.73279e+08 1446.1 -4.69634e+13 7.70912e+07 -1550.87 3.72944e+13 3.95003e+07 14078.4 PRESSAVG: 134950 3.34269e+13 -2.73279e+08 1949.23 -4.69634e+13 7.70913e+07 -1465.8 3.72944e+13 3.94995e+07 14536.3 GPRESSAVG: 134950 3.34269e+13 -2.73279e+08 1949.77 -4.69634e+13 7.70913e+07 -1464.03 3.72944e+13 3.94995e+07 14528.4 ENERGY: 134950 7185.5320 13053.3590 5837.8723 88.9641 -31473.8166 99999999.9999 0.0000 0.0000 8292.2566 99999999.9999 296.0730 99999999.9999 99999999.9999 296.7911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135000 3.34269e+13 -2.73279e+08 2027.53 -4.69634e+13 7.70906e+07 -851.88 3.72944e+13 3.94987e+07 14100.4 GPRESSURE: 135000 3.34269e+13 -2.73279e+08 1948.39 -4.69634e+13 7.70905e+07 -798.445 3.72944e+13 3.94987e+07 14157.7 PRESSAVG: 135000 3.34269e+13 -2.73279e+08 1719.47 -4.69634e+13 7.70915e+07 -1228.77 3.72944e+13 3.94992e+07 14194.4 GPRESSAVG: 135000 3.34269e+13 -2.73279e+08 1718.3 -4.69634e+13 7.70915e+07 -1225.63 3.72944e+13 3.94992e+07 14198.6 TIMING: 135000 CPU: 4538.42, 0.0332486/step Wall: 4538.42, 0.0332486/step, 1.07134 hours remaining, 71642 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135000 7172.4894 12990.9894 5852.3686 99.8142 -31501.9016 99999999.9999 0.0000 0.0000 8320.4914 99999999.9999 297.0811 99999999.9999 99999999.9999 296.8038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135050 3.34269e+13 -2.73278e+08 2068.97 -4.69634e+13 7.70914e+07 -1705.53 3.72944e+13 3.9498e+07 13086.2 GPRESSURE: 135050 3.34269e+13 -2.73278e+08 2067.38 -4.69634e+13 7.70914e+07 -1657.56 3.72944e+13 3.9498e+07 13080.9 PRESSAVG: 135050 3.34269e+13 -2.73278e+08 1982.37 -4.69634e+13 7.70916e+07 -1307.86 3.72944e+13 3.94996e+07 14128.8 GPRESSAVG: 135050 3.34269e+13 -2.73278e+08 1981.26 -4.69634e+13 7.70916e+07 -1305.34 3.72944e+13 3.94996e+07 14120.7 ENERGY: 135050 7145.7591 13002.4312 5803.5053 98.4892 -31428.2691 99999999.9999 0.0000 0.0000 8412.2807 99999999.9999 300.3585 99999999.9999 99999999.9999 297.5424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135100 3.34269e+13 -2.73278e+08 2086.36 -4.69634e+13 7.70925e+07 -1568.06 3.72944e+13 3.94991e+07 13943.3 GPRESSURE: 135100 3.34269e+13 -2.73278e+08 2132.92 -4.69634e+13 7.70925e+07 -1618.93 3.72944e+13 3.94991e+07 13958.5 PRESSAVG: 135100 3.34269e+13 -2.73278e+08 1863.09 -4.69634e+13 7.70918e+07 -1408.6 3.72944e+13 3.94991e+07 14345.9 GPRESSAVG: 135100 3.34269e+13 -2.73278e+08 1862.98 -4.69634e+13 7.70918e+07 -1410.38 3.72944e+13 3.94991e+07 14340.9 ENERGY: 135100 7181.3377 13043.1569 5845.3467 90.6811 -31470.7373 99999999.9999 0.0000 0.0000 8373.2853 99999999.9999 298.9661 99999999.9999 99999999.9999 298.0311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135150 3.34269e+13 -2.73279e+08 1660.29 -4.69634e+13 7.70923e+07 -1622.45 3.72944e+13 3.94973e+07 14439.2 GPRESSURE: 135150 3.34269e+13 -2.73279e+08 1688.53 -4.69634e+13 7.70922e+07 -1620.41 3.72944e+13 3.94973e+07 14575 PRESSAVG: 135150 3.34269e+13 -2.73279e+08 1934.8 -4.69634e+13 7.70918e+07 -1163.02 3.72944e+13 3.94992e+07 14074.4 GPRESSAVG: 135150 3.34269e+13 -2.73279e+08 1934.37 -4.69634e+13 7.70918e+07 -1159.52 3.72944e+13 3.94992e+07 14077.7 ENERGY: 135150 7135.8381 13045.1747 5839.7640 94.1316 -31506.8240 99999999.9999 0.0000 0.0000 8429.7287 99999999.9999 300.9814 99999999.9999 99999999.9999 299.2218 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135200 3.34269e+13 -2.73278e+08 1761.82 -4.69634e+13 7.70918e+07 -1644.88 3.72944e+13 3.94992e+07 14968.5 GPRESSURE: 135200 3.34269e+13 -2.73278e+08 1741.01 -4.69634e+13 7.70918e+07 -1654.59 3.72944e+13 3.94992e+07 14974.2 PRESSAVG: 135200 3.34269e+13 -2.73279e+08 1922.56 -4.69634e+13 7.70912e+07 -1246.93 3.72944e+13 3.94993e+07 14558.6 GPRESSAVG: 135200 3.34269e+13 -2.73279e+08 1920.05 -4.69634e+13 7.70912e+07 -1246.11 3.72944e+13 3.94993e+07 14553.4 ENERGY: 135200 7297.0787 13043.2329 5832.1057 97.6354 -31445.2834 99999999.9999 0.0000 0.0000 8327.0101 99999999.9999 297.3139 99999999.9999 99999999.9999 298.1947 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135250 3.34269e+13 -2.73279e+08 1761.18 -4.69634e+13 7.7091e+07 -941.188 3.72944e+13 3.95003e+07 14253.9 GPRESSURE: 135250 3.34269e+13 -2.73279e+08 1832.33 -4.69634e+13 7.7091e+07 -992.974 3.72944e+13 3.95003e+07 14287 PRESSAVG: 135250 3.34269e+13 -2.73279e+08 2084.51 -4.69634e+13 7.70911e+07 -1074.58 3.72944e+13 3.94996e+07 14131.3 GPRESSAVG: 135250 3.34269e+13 -2.73279e+08 2089.63 -4.69634e+13 7.70911e+07 -1076.52 3.72944e+13 3.94996e+07 14126.4 ENERGY: 135250 7176.6866 13111.4165 5827.8611 92.4037 -31461.2361 99999999.9999 0.0000 0.0000 8404.6927 99999999.9999 300.0875 99999999.9999 99999999.9999 299.7160 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135300 3.34269e+13 -2.73278e+08 2396.11 -4.69634e+13 7.70913e+07 -1991.68 3.72944e+13 3.94983e+07 14812.6 GPRESSURE: 135300 3.34269e+13 -2.73278e+08 2348.29 -4.69634e+13 7.70912e+07 -1992.21 3.72944e+13 3.94984e+07 14881 PRESSAVG: 135300 3.34269e+13 -2.73278e+08 1714.29 -4.69634e+13 7.70913e+07 -1279.11 3.72944e+13 3.94994e+07 14347.4 GPRESSAVG: 135300 3.34269e+13 -2.73278e+08 1714.72 -4.69634e+13 7.70913e+07 -1281.95 3.72944e+13 3.94994e+07 14343.3 ENERGY: 135300 7244.2095 13190.6045 5806.7199 86.3021 -31478.2015 99999999.9999 0.0000 0.0000 8279.6994 99999999.9999 295.6247 99999999.9999 99999999.9999 300.2706 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135350 3.34269e+13 -2.73279e+08 2130 -4.69634e+13 7.70911e+07 -906.548 3.72944e+13 3.94999e+07 14678.4 GPRESSURE: 135350 3.34269e+13 -2.73279e+08 2054.21 -4.69634e+13 7.7091e+07 -841.729 3.72944e+13 3.94999e+07 14708.6 PRESSAVG: 135350 3.34269e+13 -2.73279e+08 2404.89 -4.69634e+13 7.70913e+07 -1414.71 3.72944e+13 3.94994e+07 14492.5 GPRESSAVG: 135350 3.34269e+13 -2.73279e+08 2407.2 -4.69634e+13 7.70913e+07 -1416.13 3.72944e+13 3.94994e+07 14486 ENERGY: 135350 7186.0354 13067.5296 5851.8127 87.8444 -31482.1538 99999999.9999 0.0000 0.0000 8406.1923 99999999.9999 300.1411 99999999.9999 99999999.9999 299.8245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135400 3.34269e+13 -2.73278e+08 1333.46 -4.69634e+13 7.70916e+07 -1307.04 3.72944e+13 3.94997e+07 13601.7 GPRESSURE: 135400 3.34269e+13 -2.73278e+08 1291.28 -4.69634e+13 7.70916e+07 -1313.26 3.72944e+13 3.94997e+07 13628.3 PRESSAVG: 135400 3.34269e+13 -2.73279e+08 1771.47 -4.69634e+13 7.70919e+07 -1210.99 3.72944e+13 3.94994e+07 14112 GPRESSAVG: 135400 3.34269e+13 -2.73279e+08 1766.61 -4.69634e+13 7.70919e+07 -1208.25 3.72944e+13 3.94994e+07 14109.1 ENERGY: 135400 7231.8693 13086.4123 5847.9466 82.4573 -31467.9941 99999999.9999 0.0000 0.0000 8384.0671 99999999.9999 299.3511 99999999.9999 99999999.9999 301.0930 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135450 3.34269e+13 -2.73279e+08 2389.58 -4.69634e+13 7.70915e+07 -1801.83 3.72944e+13 3.94991e+07 14266.4 GPRESSURE: 135450 3.34269e+13 -2.73279e+08 2427.01 -4.69634e+13 7.70915e+07 -1834.45 3.72944e+13 3.94991e+07 14265.2 PRESSAVG: 135450 3.34269e+13 -2.73279e+08 1959.97 -4.69634e+13 7.70912e+07 -1457.11 3.72944e+13 3.94994e+07 14559.5 GPRESSAVG: 135450 3.34269e+13 -2.73279e+08 1967.46 -4.69634e+13 7.70912e+07 -1460.89 3.72944e+13 3.94994e+07 14558.1 ENERGY: 135450 7196.6856 13100.6091 5825.8092 95.9309 -31468.3610 99999999.9999 0.0000 0.0000 8472.2766 99999999.9999 302.5006 99999999.9999 99999999.9999 301.6840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135500 3.34269e+13 -2.73279e+08 2021.33 -4.69634e+13 7.70923e+07 -1232.18 3.72944e+13 3.94988e+07 14522.8 GPRESSURE: 135500 3.34269e+13 -2.73279e+08 1959.31 -4.69634e+13 7.70923e+07 -1197.32 3.72944e+13 3.94988e+07 14468.4 PRESSAVG: 135500 3.34269e+13 -2.73279e+08 1654.75 -4.69634e+13 7.70915e+07 -1218.16 3.72944e+13 3.94993e+07 14326.3 GPRESSAVG: 135500 3.34269e+13 -2.73279e+08 1652.97 -4.69634e+13 7.70915e+07 -1223.21 3.72944e+13 3.94993e+07 14318.8 TIMING: 135500 CPU: 4555.05, 0.0332493/step Wall: 4555.05, 0.0332493/step, 1.06675 hours remaining, 71541 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135500 7230.1863 13115.3991 5841.4478 96.0405 -31463.3846 99999999.9999 0.0000 0.0000 8437.6845 99999999.9999 301.2655 99999999.9999 99999999.9999 301.7333 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135550 3.34269e+13 -2.73279e+08 1465.73 -4.69634e+13 7.70921e+07 -1662.72 3.72944e+13 3.94998e+07 13156.3 GPRESSURE: 135550 3.34269e+13 -2.73279e+08 1501.07 -4.69634e+13 7.70921e+07 -1625.51 3.72944e+13 3.94999e+07 13143.7 PRESSAVG: 135550 3.34269e+13 -2.73278e+08 2016.82 -4.69634e+13 7.70914e+07 -1187.08 3.72944e+13 3.94995e+07 13905 GPRESSAVG: 135550 3.34269e+13 -2.73278e+08 2012.49 -4.69634e+13 7.70914e+07 -1174.72 3.72944e+13 3.94995e+07 13902.6 ENERGY: 135550 7214.6160 13111.5672 5856.5919 78.4922 -31463.7551 99999999.9999 0.0000 0.0000 8391.6408 99999999.9999 299.6215 99999999.9999 99999999.9999 300.8440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135600 3.34269e+13 -2.73279e+08 1554.92 -4.69634e+13 7.70914e+07 -1811.39 3.72944e+13 3.94995e+07 13536 GPRESSURE: 135600 3.34269e+13 -2.73279e+08 1565.55 -4.69634e+13 7.70915e+07 -1823.3 3.72944e+13 3.94996e+07 13517.4 PRESSAVG: 135600 3.34269e+13 -2.73279e+08 1712.62 -4.69634e+13 7.70915e+07 -1259.82 3.72944e+13 3.94992e+07 14454.7 GPRESSAVG: 135600 3.34269e+13 -2.73279e+08 1719.75 -4.69634e+13 7.70915e+07 -1268.98 3.72944e+13 3.94992e+07 14451 ENERGY: 135600 7138.2977 13125.7936 5835.1827 98.5041 -31466.9881 99999999.9999 0.0000 0.0000 8487.4247 99999999.9999 303.0415 99999999.9999 99999999.9999 302.0501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135650 3.34269e+13 -2.73279e+08 1927.77 -4.69634e+13 7.70907e+07 -1022.72 3.72944e+13 3.94983e+07 14824 GPRESSURE: 135650 3.34269e+13 -2.73279e+08 1883.86 -4.69634e+13 7.70908e+07 -952.593 3.72944e+13 3.94983e+07 14749.1 PRESSAVG: 135650 3.34269e+13 -2.73278e+08 2056.31 -4.69634e+13 7.70913e+07 -1136.49 3.72944e+13 3.94993e+07 14143.4 GPRESSAVG: 135650 3.34269e+13 -2.73278e+08 2054.18 -4.69634e+13 7.70913e+07 -1130.37 3.72944e+13 3.94993e+07 14140.3 ENERGY: 135650 7197.6798 13164.8079 5833.5326 98.7843 -31480.1308 99999999.9999 0.0000 0.0000 8471.3104 99999999.9999 302.4661 99999999.9999 99999999.9999 303.7803 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135700 3.34269e+13 -2.73278e+08 1720.14 -4.69634e+13 7.70914e+07 -1603.6 3.72944e+13 3.95e+07 14783.5 GPRESSURE: 135700 3.34269e+13 -2.73278e+08 1786.31 -4.69634e+13 7.70913e+07 -1618.92 3.72944e+13 3.95001e+07 14805.9 PRESSAVG: 135700 3.34269e+13 -2.73279e+08 1960.38 -4.69634e+13 7.70915e+07 -1330.9 3.72944e+13 3.94996e+07 14407.6 GPRESSAVG: 135700 3.34269e+13 -2.73279e+08 1962.56 -4.69634e+13 7.70915e+07 -1330.1 3.72944e+13 3.94996e+07 14404.1 ENERGY: 135700 7154.5191 13171.2517 5850.3224 90.2885 -31474.0413 99999999.9999 0.0000 0.0000 8495.0904 99999999.9999 303.3152 99999999.9999 99999999.9999 303.2968 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135750 3.34269e+13 -2.73278e+08 1346.19 -4.69634e+13 7.70914e+07 -503.72 3.72944e+13 3.94985e+07 13730.8 GPRESSURE: 135750 3.34269e+13 -2.73278e+08 1373.84 -4.69634e+13 7.70914e+07 -501.65 3.72944e+13 3.94985e+07 13727.3 PRESSAVG: 135750 3.34269e+13 -2.73279e+08 1759.58 -4.69634e+13 7.70916e+07 -1175.11 3.72944e+13 3.94992e+07 14261.2 GPRESSAVG: 135750 3.34269e+13 -2.73279e+08 1758.15 -4.69634e+13 7.70916e+07 -1181.35 3.72944e+13 3.94992e+07 14260.9 ENERGY: 135750 7193.2697 13166.1749 5845.9285 87.7064 -31453.5637 99999999.9999 0.0000 0.0000 8403.5390 99999999.9999 300.0463 99999999.9999 99999999.9999 304.0798 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135800 3.34269e+13 -2.73278e+08 1295.86 -4.69634e+13 7.70922e+07 -1354.6 3.72944e+13 3.95004e+07 13812.3 GPRESSURE: 135800 3.34269e+13 -2.73278e+08 1282.92 -4.69634e+13 7.70922e+07 -1342.27 3.72944e+13 3.95004e+07 13783.7 PRESSAVG: 135800 3.34269e+13 -2.73278e+08 1624.06 -4.69634e+13 7.70913e+07 -1185.4 3.72944e+13 3.94997e+07 14125.1 GPRESSAVG: 135800 3.34269e+13 -2.73278e+08 1626.47 -4.69634e+13 7.70913e+07 -1183.47 3.72944e+13 3.94997e+07 14119.8 ENERGY: 135800 7193.8377 13096.7149 5860.7413 94.4455 -31463.4445 99999999.9999 0.0000 0.0000 8453.9370 99999999.9999 301.8458 99999999.9999 99999999.9999 303.4091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135850 3.34269e+13 -2.73279e+08 1612.75 -4.69634e+13 7.70932e+07 -1510.45 3.72944e+13 3.94996e+07 15215.2 GPRESSURE: 135850 3.34269e+13 -2.73279e+08 1643.69 -4.69634e+13 7.70932e+07 -1562.45 3.72944e+13 3.94996e+07 15246.2 PRESSAVG: 135850 3.34269e+13 -2.73279e+08 1999.09 -4.69634e+13 7.7092e+07 -1295.18 3.72944e+13 3.94989e+07 14196.5 GPRESSAVG: 135850 3.34269e+13 -2.73279e+08 1995.69 -4.69634e+13 7.7092e+07 -1299.43 3.72944e+13 3.94989e+07 14192.6 ENERGY: 135850 7193.9791 13065.1683 5843.1949 92.5658 -31472.3443 99999999.9999 0.0000 0.0000 8537.7962 99999999.9999 304.8400 99999999.9999 99999999.9999 302.7196 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135900 3.34269e+13 -2.73279e+08 2163.26 -4.69634e+13 7.70906e+07 -694.169 3.72944e+13 3.9499e+07 14424.3 GPRESSURE: 135900 3.34269e+13 -2.73279e+08 2169.94 -4.69634e+13 7.70907e+07 -707.82 3.72944e+13 3.9499e+07 14388.6 PRESSAVG: 135900 3.34269e+13 -2.73279e+08 2023.09 -4.69634e+13 7.70917e+07 -1680.47 3.72944e+13 3.94992e+07 14533.3 GPRESSAVG: 135900 3.34269e+13 -2.73279e+08 2027.57 -4.69634e+13 7.70917e+07 -1681.6 3.72944e+13 3.94992e+07 14531.3 ENERGY: 135900 7192.1035 13136.8559 5860.3470 90.4025 -31459.1434 99999999.9999 0.0000 0.0000 8466.0308 99999999.9999 302.2776 99999999.9999 99999999.9999 302.6245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 135950 3.34269e+13 -2.73278e+08 2453.44 -4.69634e+13 7.709e+07 -1215.49 3.72944e+13 3.95004e+07 14812.9 GPRESSURE: 135950 3.34269e+13 -2.73278e+08 2418.18 -4.69634e+13 7.70901e+07 -1155.82 3.72944e+13 3.95003e+07 14778 PRESSAVG: 135950 3.34269e+13 -2.73279e+08 1949.19 -4.69634e+13 7.70913e+07 -1199.51 3.72944e+13 3.94994e+07 13852.6 GPRESSAVG: 135950 3.34269e+13 -2.73279e+08 1948.55 -4.69634e+13 7.70913e+07 -1196.95 3.72944e+13 3.94994e+07 13850.8 ENERGY: 135950 7200.0032 13126.3962 5854.2006 99.1845 -31469.6495 99999999.9999 0.0000 0.0000 8436.9471 99999999.9999 301.2392 99999999.9999 99999999.9999 301.3047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136000 3.34269e+13 -2.73279e+08 2504.61 -4.69634e+13 7.70914e+07 -1616.42 3.72944e+13 3.9499e+07 14463.4 GPRESSURE: 136000 3.34269e+13 -2.73279e+08 2483.48 -4.69634e+13 7.70913e+07 -1605.58 3.72944e+13 3.9499e+07 14428.5 PRESSAVG: 136000 3.34269e+13 -2.73279e+08 1712.18 -4.69634e+13 7.70914e+07 -1108 3.72944e+13 3.94996e+07 14656 GPRESSAVG: 136000 3.34269e+13 -2.73279e+08 1711.02 -4.69634e+13 7.70914e+07 -1109.69 3.72944e+13 3.94996e+07 14649.9 TIMING: 136000 CPU: 4571.7, 0.0333048/step Wall: 4571.7, 0.0333048/step, 1.0639 hours remaining, 71741 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136000 7162.1468 13074.0392 5804.2960 98.2010 -31449.6006 99999999.9999 0.0000 0.0000 8518.5260 99999999.9999 304.1519 99999999.9999 99999999.9999 302.3146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 PRESSURE: 136050 3.34269e+13 -2.73279e+08 1826.87 -4.69634e+13 7.70918e+07 -1788.46 3.72944e+13 3.94986e+07 13883.6 GPRESSURE: 136050 3.34269e+13 -2.73279e+08 1786 -4.69634e+13 7.70919e+07 -1771.8 3.72944e+13 3.94985e+07 13859.2 PRESSAVG: 136050 3.34269e+13 -2.73278e+08 1739.22 -4.69634e+13 7.70918e+07 -1234.15 3.72944e+13 3.94993e+07 14227.3 GPRESSAVG: 136050 3.34269e+13 -2.73278e+08 1739.27 -4.69634e+13 7.70918e+07 -1231.89 3.72944e+13 3.94993e+07 14226.4 ENERGY: 136050 7154.2949 13087.4608 5848.3858 85.7826 -31445.0432 99999999.9999 0.0000 0.0000 8482.9332 99999999.9999 302.8811 99999999.9999 99999999.9999 302.0017 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136100 3.34269e+13 -2.73278e+08 1770.18 -4.69634e+13 7.70911e+07 -1513.94 3.72944e+13 3.94999e+07 14178.3 GPRESSURE: 136100 3.34269e+13 -2.73278e+08 1737.27 -4.69634e+13 7.70911e+07 -1524.21 3.72944e+13 3.95e+07 14154.9 PRESSAVG: 136100 3.34269e+13 -2.73279e+08 1697.37 -4.69634e+13 7.70914e+07 -1060.35 3.72944e+13 3.94993e+07 14295.8 GPRESSAVG: 136100 3.34269e+13 -2.73279e+08 1696.99 -4.69634e+13 7.70914e+07 -1060.1 3.72944e+13 3.94993e+07 14288.2 ENERGY: 136100 7195.0871 13095.0155 5838.2643 112.9001 -31467.1678 99999999.9999 0.0000 0.0000 8448.2460 99999999.9999 301.6426 99999999.9999 99999999.9999 302.1733 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136150 3.34269e+13 -2.73279e+08 1916.94 -4.69634e+13 7.70929e+07 -2005.99 3.72944e+13 3.94977e+07 15251.6 GPRESSURE: 136150 3.34269e+13 -2.73279e+08 1929.52 -4.69634e+13 7.70928e+07 -2026.21 3.72944e+13 3.94977e+07 15381.3 PRESSAVG: 136150 3.34269e+13 -2.73279e+08 2027.19 -4.69634e+13 7.70916e+07 -1451.94 3.72944e+13 3.94993e+07 14025.8 GPRESSAVG: 136150 3.34269e+13 -2.73279e+08 2032.23 -4.69634e+13 7.70916e+07 -1453.4 3.72944e+13 3.94994e+07 14027.9 ENERGY: 136150 7162.1007 13098.0362 5861.0185 97.6040 -31471.7034 99999999.9999 0.0000 0.0000 8473.9122 99999999.9999 302.5590 99999999.9999 99999999.9999 302.4329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136200 3.34269e+13 -2.73278e+08 2180.99 -4.69634e+13 7.70919e+07 -974.246 3.72944e+13 3.94999e+07 15440.6 GPRESSURE: 136200 3.34269e+13 -2.73278e+08 2159.64 -4.69634e+13 7.70919e+07 -1001.49 3.72944e+13 3.94999e+07 15437.2 PRESSAVG: 136200 3.34269e+13 -2.73279e+08 2118.62 -4.69634e+13 7.70916e+07 -1146.25 3.72944e+13 3.94989e+07 14164.4 GPRESSAVG: 136200 3.34269e+13 -2.73279e+08 2114.75 -4.69634e+13 7.70916e+07 -1146.73 3.72944e+13 3.94989e+07 14160.1 ENERGY: 136200 7229.9022 13115.2600 5836.0542 95.7411 -31444.6374 99999999.9999 0.0000 0.0000 8492.2966 99999999.9999 303.2154 99999999.9999 99999999.9999 302.8882 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136250 3.34269e+13 -2.73279e+08 1296.12 -4.69634e+13 7.70924e+07 -1330.76 3.72944e+13 3.94994e+07 13855.7 GPRESSURE: 136250 3.34269e+13 -2.73279e+08 1277.98 -4.69634e+13 7.70925e+07 -1293.32 3.72944e+13 3.94994e+07 13847.4 PRESSAVG: 136250 3.34269e+13 -2.73278e+08 1567.3 -4.69634e+13 7.70913e+07 -1186.4 3.72944e+13 3.94991e+07 14330.8 GPRESSAVG: 136250 3.34269e+13 -2.73279e+08 1568.19 -4.69634e+13 7.70913e+07 -1182.74 3.72944e+13 3.94991e+07 14326 ENERGY: 136250 7131.6568 13082.8723 5818.0763 84.6873 -31453.7841 99999999.9999 0.0000 0.0000 8568.2984 99999999.9999 305.9290 99999999.9999 99999999.9999 303.4079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136300 3.34269e+13 -2.73278e+08 2112.95 -4.69634e+13 7.70909e+07 -713.738 3.72944e+13 3.94991e+07 13513.4 GPRESSURE: 136300 3.34269e+13 -2.73278e+08 2096.92 -4.69634e+13 7.70909e+07 -643.536 3.72944e+13 3.94991e+07 13523.7 PRESSAVG: 136300 3.34269e+13 -2.73279e+08 2024.86 -4.69634e+13 7.70913e+07 -1270.62 3.72944e+13 3.94992e+07 14434.7 GPRESSAVG: 136300 3.34269e+13 -2.73279e+08 2022.97 -4.69634e+13 7.70913e+07 -1269.02 3.72944e+13 3.94992e+07 14431.5 ENERGY: 136300 7231.4023 13108.4508 5814.8469 79.6416 -31458.4665 99999999.9999 0.0000 0.0000 8476.7555 99999999.9999 302.6605 99999999.9999 99999999.9999 303.4975 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136350 3.34269e+13 -2.73279e+08 2069.37 -4.69634e+13 7.70919e+07 -1166.1 3.72944e+13 3.94988e+07 13048.6 GPRESSURE: 136350 3.34269e+13 -2.73279e+08 2052.23 -4.69634e+13 7.70919e+07 -1180.8 3.72944e+13 3.94989e+07 12985 PRESSAVG: 136350 3.34269e+13 -2.73278e+08 1874.44 -4.69634e+13 7.70914e+07 -1229.91 3.72944e+13 3.94991e+07 14199.1 GPRESSAVG: 136350 3.34269e+13 -2.73278e+08 1877.78 -4.69634e+13 7.70914e+07 -1227.6 3.72944e+13 3.94991e+07 14199.3 ENERGY: 136350 7213.6825 13037.9641 5830.4129 88.2631 -31487.6316 99999999.9999 0.0000 0.0000 8584.3631 99999999.9999 306.5026 99999999.9999 99999999.9999 302.7968 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4611.1 LOAD: AVG 3.0136 MAX 3.28645 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.978914 LDB: TIME 4611.1 LOAD: AVG 3.0136 MAX 3.07369 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.978914 PRESSURE: 136400 3.34269e+13 -2.73279e+08 1434.21 -4.69634e+13 7.70915e+07 -1335.17 3.72944e+13 3.94989e+07 13814.7 GPRESSURE: 136400 3.34269e+13 -2.73279e+08 1359.69 -4.69634e+13 7.70915e+07 -1368.66 3.72944e+13 3.94989e+07 13735.6 PRESSAVG: 136400 3.34269e+13 -2.73279e+08 1810.25 -4.69634e+13 7.70917e+07 -1308.85 3.72944e+13 3.94994e+07 14027.7 GPRESSAVG: 136400 3.34269e+13 -2.73279e+08 1808.17 -4.69634e+13 7.70917e+07 -1315.73 3.72944e+13 3.94994e+07 14019.9 ENERGY: 136400 7232.7448 13103.0772 5803.3305 84.1074 -31422.6797 99999999.9999 0.0000 0.0000 8463.3312 99999999.9999 302.1812 99999999.9999 99999999.9999 302.3439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136450 3.34269e+13 -2.73278e+08 2400.48 -4.69634e+13 7.70902e+07 -1231.07 3.72944e+13 3.94981e+07 15962.9 GPRESSURE: 136450 3.34269e+13 -2.73278e+08 2406.31 -4.69634e+13 7.70903e+07 -1227.22 3.72944e+13 3.94982e+07 15972.4 PRESSAVG: 136450 3.34269e+13 -2.73278e+08 1686.76 -4.69634e+13 7.70915e+07 -1502.11 3.72944e+13 3.94992e+07 14504.5 GPRESSAVG: 136450 3.34269e+13 -2.73278e+08 1688.46 -4.69634e+13 7.70915e+07 -1501.84 3.72944e+13 3.94992e+07 14507.1 ENERGY: 136450 7179.0088 13064.3937 5787.2451 89.5791 -31431.2971 99999999.9999 0.0000 0.0000 8472.5455 99999999.9999 302.5102 99999999.9999 99999999.9999 301.3747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136500 3.34269e+13 -2.73278e+08 1769.22 -4.69634e+13 7.70916e+07 -1240.29 3.72944e+13 3.94998e+07 15659.8 GPRESSURE: 136500 3.34269e+13 -2.73278e+08 1863.14 -4.69634e+13 7.70916e+07 -1280.71 3.72944e+13 3.94998e+07 15660.8 PRESSAVG: 136500 3.34269e+13 -2.73279e+08 2071.63 -4.69634e+13 7.70914e+07 -1320.55 3.72944e+13 3.94999e+07 14419.3 GPRESSAVG: 136500 3.34269e+13 -2.73279e+08 2072.41 -4.69634e+13 7.70914e+07 -1316.27 3.72944e+13 3.94999e+07 14414.2 TIMING: 136500 CPU: 4588.46, 0.0335139/step Wall: 4588.46, 0.0335139/step, 1.06593 hours remaining, 71449 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136500 7203.9173 13170.4648 5797.3756 92.5712 -31470.4847 99999999.9999 0.0000 0.0000 8333.8674 99999999.9999 297.5587 99999999.9999 99999999.9999 299.9803 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136550 3.34269e+13 -2.73279e+08 1894.56 -4.69634e+13 7.70917e+07 -1268.17 3.72944e+13 3.94997e+07 13487.1 GPRESSURE: 136550 3.34269e+13 -2.73279e+08 1899.68 -4.69634e+13 7.70917e+07 -1250.76 3.72944e+13 3.94996e+07 13475.2 PRESSAVG: 136550 3.34269e+13 -2.73278e+08 2015.93 -4.69634e+13 7.70921e+07 -1478.52 3.72944e+13 3.94992e+07 14401.4 GPRESSAVG: 136550 3.34269e+13 -2.73278e+08 2016.03 -4.69634e+13 7.7092e+07 -1480.62 3.72944e+13 3.94992e+07 14396.1 ENERGY: 136550 7238.4216 13026.2531 5807.2992 88.6727 -31450.7568 99999999.9999 0.0000 0.0000 8400.6906 99999999.9999 299.9446 99999999.9999 99999999.9999 299.3944 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136600 3.34269e+13 -2.73278e+08 1693.14 -4.69634e+13 7.70914e+07 -715.164 3.72944e+13 3.94987e+07 13302.2 GPRESSURE: 136600 3.34269e+13 -2.73278e+08 1755.69 -4.69634e+13 7.70915e+07 -743.427 3.72944e+13 3.94987e+07 13349.8 PRESSAVG: 136600 3.34269e+13 -2.73279e+08 1785.22 -4.69634e+13 7.70914e+07 -1098.1 3.72944e+13 3.94996e+07 13969.1 GPRESSAVG: 136600 3.34269e+13 -2.73279e+08 1784.72 -4.69634e+13 7.70914e+07 -1100.23 3.72944e+13 3.94996e+07 13968.2 ENERGY: 136600 7186.3819 13035.7983 5811.1214 84.8065 -31472.7190 99999999.9999 0.0000 0.0000 8392.5363 99999999.9999 299.6535 99999999.9999 99999999.9999 298.4071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136650 3.34269e+13 -2.73279e+08 1546.11 -4.69634e+13 7.7092e+07 -1687.43 3.72944e+13 3.94993e+07 13842.9 GPRESSURE: 136650 3.34269e+13 -2.73279e+08 1544.47 -4.69634e+13 7.7092e+07 -1663.44 3.72944e+13 3.94993e+07 13792.9 PRESSAVG: 136650 3.34269e+13 -2.73279e+08 1951.68 -4.69634e+13 7.70912e+07 -1181.86 3.72944e+13 3.94993e+07 14340 GPRESSAVG: 136650 3.34269e+13 -2.73279e+08 1949.61 -4.69634e+13 7.70912e+07 -1177.61 3.72944e+13 3.94993e+07 14332 ENERGY: 136650 7194.9474 12961.8964 5825.1984 89.5079 -31455.1031 99999999.9999 0.0000 0.0000 8333.5865 99999999.9999 297.5487 99999999.9999 99999999.9999 297.5055 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136700 3.34269e+13 -2.73278e+08 1987.31 -4.69634e+13 7.70908e+07 -996.947 3.72944e+13 3.95002e+07 14765.4 GPRESSURE: 136700 3.34269e+13 -2.73278e+08 1960.06 -4.69634e+13 7.70908e+07 -1090.82 3.72944e+13 3.95002e+07 14758.9 PRESSAVG: 136700 3.34269e+13 -2.73278e+08 2082.59 -4.69634e+13 7.70915e+07 -1181.9 3.72944e+13 3.94996e+07 14411.2 GPRESSAVG: 136700 3.34269e+13 -2.73278e+08 2084.37 -4.69634e+13 7.70915e+07 -1184.54 3.72944e+13 3.94995e+07 14410.1 ENERGY: 136700 7224.9622 12950.5806 5812.8577 85.5647 -31440.0520 99999999.9999 0.0000 0.0000 8357.1960 99999999.9999 298.3917 99999999.9999 99999999.9999 296.9197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136750 3.34269e+13 -2.73279e+08 2419.86 -4.69634e+13 7.7092e+07 -1298.39 3.72944e+13 3.94993e+07 15063.1 GPRESSURE: 136750 3.34269e+13 -2.73279e+08 2366.34 -4.69634e+13 7.70919e+07 -1237.11 3.72944e+13 3.94993e+07 15059.8 PRESSAVG: 136750 3.34269e+13 -2.73279e+08 1988.01 -4.69634e+13 7.70917e+07 -1187.51 3.72944e+13 3.94994e+07 14491.6 GPRESSAVG: 136750 3.34269e+13 -2.73279e+08 1984.43 -4.69634e+13 7.70917e+07 -1186.33 3.72944e+13 3.94994e+07 14489.3 ENERGY: 136750 7163.0790 12990.2620 5820.7808 93.0287 -31427.0175 99999999.9999 0.0000 0.0000 8318.0878 99999999.9999 296.9953 99999999.9999 99999999.9999 296.5552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136800 3.34269e+13 -2.7328e+08 1324.36 -4.69634e+13 7.70905e+07 -668.36 3.72944e+13 3.94986e+07 14202.5 GPRESSURE: 136800 3.34269e+13 -2.7328e+08 1285.2 -4.69634e+13 7.70906e+07 -688.828 3.72944e+13 3.94987e+07 14140.2 PRESSAVG: 136800 3.34269e+13 -2.73279e+08 1899.58 -4.69634e+13 7.70915e+07 -1066 3.72944e+13 3.94993e+07 14262.5 GPRESSAVG: 136800 3.34269e+13 -2.73279e+08 1903.24 -4.69634e+13 7.70915e+07 -1068.28 3.72944e+13 3.94993e+07 14257.1 ENERGY: 136800 7149.4259 13015.7193 5833.1873 92.8160 -31445.7798 99999999.9999 0.0000 0.0000 8324.5886 99999999.9999 297.2274 99999999.9999 99999999.9999 297.2850 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136850 3.34269e+13 -2.73279e+08 2671.37 -4.69634e+13 7.70914e+07 -1227.68 3.72944e+13 3.94989e+07 14624.2 GPRESSURE: 136850 3.34269e+13 -2.73279e+08 2609.47 -4.69634e+13 7.70913e+07 -1315.32 3.72944e+13 3.94988e+07 14636.3 PRESSAVG: 136850 3.34269e+13 -2.73279e+08 2034.83 -4.69634e+13 7.70914e+07 -1267.26 3.72944e+13 3.94991e+07 14148.3 GPRESSAVG: 136850 3.34269e+13 -2.73279e+08 2034.13 -4.69634e+13 7.70914e+07 -1264.37 3.72944e+13 3.94991e+07 14141.8 ENERGY: 136850 7163.8834 12967.6015 5824.9762 82.8915 -31430.2563 99999999.9999 0.0000 0.0000 8380.7535 99999999.9999 299.2328 99999999.9999 99999999.9999 298.4109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136900 3.34269e+13 -2.73278e+08 1681.77 -4.69634e+13 7.70915e+07 -955.335 3.72944e+13 3.94998e+07 15038.4 GPRESSURE: 136900 3.34269e+13 -2.73278e+08 1658.15 -4.69634e+13 7.70915e+07 -971.504 3.72944e+13 3.94998e+07 15042.1 PRESSAVG: 136900 3.34269e+13 -2.73278e+08 1896.52 -4.69634e+13 7.70914e+07 -1389.99 3.72944e+13 3.94999e+07 14319.2 GPRESSAVG: 136900 3.34269e+13 -2.73278e+08 1896.69 -4.69634e+13 7.70914e+07 -1392.78 3.72944e+13 3.94999e+07 14320.4 ENERGY: 136900 7213.2736 13120.7693 5826.9589 83.7586 -31467.0679 99999999.9999 0.0000 0.0000 8367.2784 99999999.9999 298.7517 99999999.9999 99999999.9999 298.8532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 136950 3.34269e+13 -2.73279e+08 1623.74 -4.69634e+13 7.70917e+07 -300.405 3.72944e+13 3.94989e+07 12647.3 GPRESSURE: 136950 3.34269e+13 -2.73279e+08 1627.82 -4.69634e+13 7.70917e+07 -259.009 3.72944e+13 3.94989e+07 12674 PRESSAVG: 136950 3.34269e+13 -2.73279e+08 1856.94 -4.69634e+13 7.70916e+07 -1221.79 3.72944e+13 3.9499e+07 14324.9 GPRESSAVG: 136950 3.34269e+13 -2.73279e+08 1856.14 -4.69634e+13 7.70916e+07 -1215.48 3.72944e+13 3.9499e+07 14316.4 ENERGY: 136950 7272.7214 12908.5258 5821.5304 84.4411 -31411.2256 99999999.9999 0.0000 0.0000 8443.2943 99999999.9999 301.4658 99999999.9999 99999999.9999 299.1158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137000 3.34269e+13 -2.73278e+08 2582.2 -4.69634e+13 7.70909e+07 -1150.98 3.72944e+13 3.94984e+07 15049.1 GPRESSURE: 137000 3.34269e+13 -2.73278e+08 2538.21 -4.69634e+13 7.70908e+07 -1251.94 3.72944e+13 3.94985e+07 15075.2 PRESSAVG: 137000 3.34269e+13 -2.73278e+08 1785.77 -4.69634e+13 7.70915e+07 -1330.83 3.72944e+13 3.94998e+07 14496.4 GPRESSAVG: 137000 3.34269e+13 -2.73278e+08 1787.35 -4.69634e+13 7.70914e+07 -1338.17 3.72944e+13 3.94998e+07 14496.9 TIMING: 137000 CPU: 4605.1, 0.0332803/step Wall: 4605.1, 0.0332803/step, 1.05388 hours remaining, 71574 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 137000 7223.0362 13057.2635 5864.0693 88.3402 -31478.3725 99999999.9999 0.0000 0.0000 8322.8356 99999999.9999 297.1649 99999999.9999 99999999.9999 299.4837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137050 3.34269e+13 -2.73278e+08 2412.53 -4.69634e+13 7.70918e+07 -1408.63 3.72944e+13 3.95003e+07 13929.3 GPRESSURE: 137050 3.34269e+13 -2.73278e+08 2395.23 -4.69634e+13 7.70918e+07 -1486.35 3.72944e+13 3.95003e+07 13922.2 PRESSAVG: 137050 3.34269e+13 -2.73278e+08 2058.45 -4.69634e+13 7.70913e+07 -1168.31 3.72944e+13 3.94992e+07 13805.6 GPRESSAVG: 137050 3.34269e+13 -2.73278e+08 2057.5 -4.69634e+13 7.70913e+07 -1166.22 3.72944e+13 3.94992e+07 13803.1 ENERGY: 137050 7175.9050 12957.9171 5819.6039 88.2606 -31465.1437 99999999.9999 0.0000 0.0000 8418.9388 99999999.9999 300.5962 99999999.9999 99999999.9999 299.4061 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137100 3.34269e+13 -2.73279e+08 1959.52 -4.69634e+13 7.70924e+07 -1659.16 3.72944e+13 3.95006e+07 14614.6 GPRESSURE: 137100 3.34269e+13 -2.73279e+08 1953.27 -4.69634e+13 7.70925e+07 -1671.71 3.72944e+13 3.95006e+07 14586.7 PRESSAVG: 137100 3.34269e+13 -2.73279e+08 1870.82 -4.69634e+13 7.70914e+07 -1241.15 3.72944e+13 3.94995e+07 14400.9 GPRESSAVG: 137100 3.34269e+13 -2.73279e+08 1868.68 -4.69634e+13 7.70914e+07 -1240.7 3.72944e+13 3.94995e+07 14392.5 ENERGY: 137100 7179.7604 13016.5284 5789.0912 96.2467 -31448.4658 99999999.9999 0.0000 0.0000 8349.9707 99999999.9999 298.1337 99999999.9999 99999999.9999 300.5219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137150 3.34269e+13 -2.73279e+08 1509.64 -4.69634e+13 7.70912e+07 -1598.56 3.72944e+13 3.95006e+07 13743.2 GPRESSURE: 137150 3.34269e+13 -2.73279e+08 1562.23 -4.69634e+13 7.70911e+07 -1577.09 3.72944e+13 3.95006e+07 13772.9 PRESSAVG: 137150 3.34269e+13 -2.73279e+08 1735.2 -4.69634e+13 7.70916e+07 -1274.3 3.72944e+13 3.94992e+07 14127.8 GPRESSAVG: 137150 3.34269e+13 -2.73279e+08 1736.32 -4.69634e+13 7.70916e+07 -1274.21 3.72944e+13 3.94992e+07 14126.6 ENERGY: 137150 7191.9288 13051.9661 5797.2277 94.3503 -31478.4414 99999999.9999 0.0000 0.0000 8288.7075 99999999.9999 295.9463 99999999.9999 99999999.9999 298.9261 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137200 3.34269e+13 -2.73279e+08 1564.74 -4.69634e+13 7.70911e+07 -1422.06 3.72944e+13 3.94992e+07 12629.2 GPRESSURE: 137200 3.34269e+13 -2.73279e+08 1472.2 -4.69634e+13 7.70912e+07 -1415.96 3.72944e+13 3.94991e+07 12566.9 PRESSAVG: 137200 3.34269e+13 -2.73279e+08 1540.73 -4.69634e+13 7.70914e+07 -1209.9 3.72944e+13 3.94995e+07 14336.1 GPRESSAVG: 137200 3.34269e+13 -2.73279e+08 1540.73 -4.69634e+13 7.70914e+07 -1211.29 3.72944e+13 3.94995e+07 14331.1 ENERGY: 137200 7198.5700 13032.5715 5797.3542 94.8600 -31448.6822 99999999.9999 0.0000 0.0000 8360.4789 99999999.9999 298.5089 99999999.9999 99999999.9999 298.1383 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137250 3.34269e+13 -2.73278e+08 1296.44 -4.69634e+13 7.70913e+07 -1660.21 3.72944e+13 3.94989e+07 14570.5 GPRESSURE: 137250 3.34269e+13 -2.73278e+08 1389.97 -4.69634e+13 7.70913e+07 -1689.35 3.72944e+13 3.94988e+07 14559.2 PRESSAVG: 137250 3.34269e+13 -2.73279e+08 1881.63 -4.69634e+13 7.70915e+07 -1394.5 3.72944e+13 3.9499e+07 14324.3 GPRESSAVG: 137250 3.34269e+13 -2.73279e+08 1881.73 -4.69634e+13 7.70915e+07 -1395.82 3.72944e+13 3.9499e+07 14323.6 ENERGY: 137250 7204.3307 13004.0830 5829.9142 93.0013 -31430.9931 99999999.9999 0.0000 0.0000 8351.9081 99999999.9999 298.2029 99999999.9999 99999999.9999 298.7448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137300 3.34269e+13 -2.73279e+08 1764.2 -4.69634e+13 7.70919e+07 -1367.9 3.72944e+13 3.94997e+07 13935.3 GPRESSURE: 137300 3.34269e+13 -2.73279e+08 1741.63 -4.69634e+13 7.70918e+07 -1342.5 3.72944e+13 3.94997e+07 13985.3 PRESSAVG: 137300 3.34269e+13 -2.73279e+08 1933.89 -4.69634e+13 7.70914e+07 -1304.65 3.72944e+13 3.94993e+07 14181.2 GPRESSAVG: 137300 3.34269e+13 -2.73279e+08 1933.17 -4.69634e+13 7.70914e+07 -1306.06 3.72944e+13 3.94993e+07 14176.5 ENERGY: 137300 7200.4323 12948.4284 5817.1580 96.3145 -31433.3753 99999999.9999 0.0000 0.0000 8417.4923 99999999.9999 300.5445 99999999.9999 99999999.9999 299.1596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137350 3.34269e+13 -2.73279e+08 2011.52 -4.69634e+13 7.70914e+07 -1170.82 3.72944e+13 3.94986e+07 14724.8 GPRESSURE: 137350 3.34269e+13 -2.73279e+08 1923.17 -4.69634e+13 7.70915e+07 -1106.04 3.72944e+13 3.94986e+07 14699 PRESSAVG: 137350 3.34269e+13 -2.73279e+08 1819.16 -4.69634e+13 7.70912e+07 -1070.67 3.72944e+13 3.9499e+07 14439.8 GPRESSAVG: 137350 3.34269e+13 -2.73279e+08 1816.92 -4.69634e+13 7.70912e+07 -1069.54 3.72944e+13 3.9499e+07 14435.2 ENERGY: 137350 7185.0979 13136.3867 5800.5329 81.5795 -31435.8783 99999999.9999 0.0000 0.0000 8393.4660 99999999.9999 299.6867 99999999.9999 99999999.9999 300.1244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137400 3.34269e+13 -2.73279e+08 1571.41 -4.69634e+13 7.7091e+07 -1002.4 3.72944e+13 3.9499e+07 14902.5 GPRESSURE: 137400 3.34269e+13 -2.73279e+08 1658.48 -4.69634e+13 7.7091e+07 -1002.09 3.72944e+13 3.9499e+07 14894.3 PRESSAVG: 137400 3.34269e+13 -2.73278e+08 1997.16 -4.69634e+13 7.70914e+07 -920.901 3.72944e+13 3.94996e+07 14560.2 GPRESSAVG: 137400 3.34269e+13 -2.73278e+08 1994.42 -4.69634e+13 7.70914e+07 -921.773 3.72944e+13 3.94996e+07 14553.9 ENERGY: 137400 7159.7849 13104.5655 5818.0991 79.4771 -31436.5890 99999999.9999 0.0000 0.0000 8423.5458 99999999.9999 300.7607 99999999.9999 99999999.9999 300.3833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137450 3.34269e+13 -2.73278e+08 2294.25 -4.69634e+13 7.70913e+07 -930.583 3.72944e+13 3.9501e+07 15728.7 GPRESSURE: 137450 3.34269e+13 -2.73278e+08 2372.5 -4.69634e+13 7.70914e+07 -914 3.72944e+13 3.95009e+07 15766.9 PRESSAVG: 137450 3.34269e+13 -2.73279e+08 1805.69 -4.69634e+13 7.70913e+07 -1413.52 3.72944e+13 3.94997e+07 14000.6 GPRESSAVG: 137450 3.34269e+13 -2.73279e+08 1809.89 -4.69634e+13 7.70913e+07 -1413.75 3.72944e+13 3.94997e+07 13994.6 ENERGY: 137450 7188.4982 13136.7722 5771.0168 92.0797 -31449.5744 99999999.9999 0.0000 0.0000 8365.1195 99999999.9999 298.6746 99999999.9999 99999999.9999 299.7575 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137500 3.34269e+13 -2.73278e+08 2447.14 -4.69634e+13 7.70909e+07 -1956.12 3.72944e+13 3.94986e+07 14281.7 GPRESSURE: 137500 3.34269e+13 -2.73278e+08 2429 -4.69634e+13 7.7091e+07 -1904.96 3.72944e+13 3.94986e+07 14301.7 PRESSAVG: 137500 3.34269e+13 -2.73278e+08 2161.3 -4.69634e+13 7.70916e+07 -1303.48 3.72944e+13 3.94998e+07 14488.1 GPRESSAVG: 137500 3.34269e+13 -2.73278e+08 2158.64 -4.69634e+13 7.70916e+07 -1297.23 3.72944e+13 3.94998e+07 14490.9 TIMING: 137500 CPU: 4621.71, 0.0332309/step Wall: 4621.71, 0.0332309/step, 1.0477 hours remaining, 71447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 137500 7192.7883 13052.4615 5819.3699 95.2818 -31457.0161 99999999.9999 0.0000 0.0000 8446.5571 99999999.9999 301.5823 99999999.9999 99999999.9999 299.9074 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137550 3.34269e+13 -2.73279e+08 1879.22 -4.69634e+13 7.70915e+07 -1065.24 3.72944e+13 3.95e+07 14240.8 GPRESSURE: 137550 3.34269e+13 -2.73279e+08 1853.42 -4.69634e+13 7.70915e+07 -1049.19 3.72944e+13 3.95e+07 14187.2 PRESSAVG: 137550 3.34269e+13 -2.73279e+08 1959.38 -4.69634e+13 7.70915e+07 -1268.8 3.72944e+13 3.94992e+07 14175.5 GPRESSAVG: 137550 3.34269e+13 -2.73279e+08 1961.26 -4.69634e+13 7.70915e+07 -1275.64 3.72944e+13 3.94992e+07 14171.7 ENERGY: 137550 7224.4256 13047.7976 5795.7080 87.3574 -31439.2738 99999999.9999 0.0000 0.0000 8396.8727 99999999.9999 299.8083 99999999.9999 99999999.9999 300.1198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137600 3.34269e+13 -2.73278e+08 2166 -4.69634e+13 7.70913e+07 -935.822 3.72944e+13 3.94996e+07 14635.3 GPRESSURE: 137600 3.34269e+13 -2.73278e+08 2167.46 -4.69634e+13 7.70913e+07 -947.109 3.72944e+13 3.94996e+07 14602.2 PRESSAVG: 137600 3.34269e+13 -2.73279e+08 1887.21 -4.69634e+13 7.70914e+07 -1279.46 3.72944e+13 3.94994e+07 13961.7 GPRESSAVG: 137600 3.34269e+13 -2.73279e+08 1885.31 -4.69634e+13 7.70914e+07 -1279.23 3.72944e+13 3.94994e+07 13955.3 ENERGY: 137600 7188.9099 13061.7971 5827.4818 89.3761 -31463.6302 99999999.9999 0.0000 0.0000 8419.0246 99999999.9999 300.5993 99999999.9999 99999999.9999 298.5566 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137650 3.34269e+13 -2.73279e+08 2499.51 -4.69634e+13 7.70911e+07 -1235.84 3.72944e+13 3.9499e+07 13116.2 GPRESSURE: 137650 3.34269e+13 -2.73279e+08 2479.68 -4.69634e+13 7.70911e+07 -1173.01 3.72944e+13 3.94991e+07 13107.2 PRESSAVG: 137650 3.34269e+13 -2.73279e+08 1946.53 -4.69634e+13 7.70909e+07 -1229.8 3.72944e+13 3.94995e+07 14225.8 GPRESSAVG: 137650 3.34269e+13 -2.73279e+08 1947.33 -4.69634e+13 7.70909e+07 -1226.06 3.72944e+13 3.94995e+07 14223.7 ENERGY: 137650 7228.7861 13024.4531 5826.3135 88.5145 -31464.8559 99999999.9999 0.0000 0.0000 8462.8261 99999999.9999 302.1632 99999999.9999 99999999.9999 300.1278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137700 3.34269e+13 -2.73278e+08 2416.68 -4.69634e+13 7.70922e+07 -641.533 3.72944e+13 3.94983e+07 15184.3 GPRESSURE: 137700 3.34269e+13 -2.73278e+08 2325.36 -4.69634e+13 7.70922e+07 -660.98 3.72944e+13 3.94983e+07 15171.1 PRESSAVG: 137700 3.34269e+13 -2.73278e+08 2166.4 -4.69634e+13 7.70914e+07 -1233.95 3.72944e+13 3.94995e+07 13983.9 GPRESSAVG: 137700 3.34269e+13 -2.73278e+08 2165.92 -4.69634e+13 7.70914e+07 -1238.37 3.72944e+13 3.94995e+07 13982.7 ENERGY: 137700 7217.7827 13069.7914 5844.4146 87.5012 -31475.8593 99999999.9999 0.0000 0.0000 8421.6276 99999999.9999 300.6922 99999999.9999 99999999.9999 301.4995 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137750 3.34269e+13 -2.73279e+08 1435.55 -4.69634e+13 7.70913e+07 -1412.76 3.72944e+13 3.94981e+07 14070.6 GPRESSURE: 137750 3.34269e+13 -2.73279e+08 1449.18 -4.69634e+13 7.70913e+07 -1407.82 3.72944e+13 3.94981e+07 14108 PRESSAVG: 137750 3.34269e+13 -2.73278e+08 1846.06 -4.69634e+13 7.70916e+07 -1165.9 3.72944e+13 3.94989e+07 14569.5 GPRESSAVG: 137750 3.34269e+13 -2.73278e+08 1846.84 -4.69634e+13 7.70916e+07 -1166.49 3.72944e+13 3.94989e+07 14563.6 ENERGY: 137750 7202.2539 13129.1507 5853.4698 96.3142 -31472.6831 99999999.9999 0.0000 0.0000 8431.1606 99999999.9999 301.0326 99999999.9999 99999999.9999 301.6899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137800 3.34269e+13 -2.73279e+08 2194.94 -4.69634e+13 7.70917e+07 -1253.07 3.72944e+13 3.9499e+07 13968.4 GPRESSURE: 137800 3.34269e+13 -2.73278e+08 2289.06 -4.69634e+13 7.70917e+07 -1225.91 3.72944e+13 3.9499e+07 13951.1 PRESSAVG: 137800 3.34269e+13 -2.73279e+08 1877.97 -4.69634e+13 7.70917e+07 -1208.32 3.72944e+13 3.94989e+07 14630.9 GPRESSAVG: 137800 3.34269e+13 -2.73279e+08 1880.85 -4.69634e+13 7.70917e+07 -1206.61 3.72944e+13 3.94989e+07 14629.3 ENERGY: 137800 7182.6638 12945.0010 5874.2787 91.0796 -31475.9926 99999999.9999 0.0000 0.0000 8505.4962 99999999.9999 303.6867 99999999.9999 99999999.9999 301.6718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137850 3.34269e+13 -2.7328e+08 1774.52 -4.69634e+13 7.70917e+07 -1262.96 3.72944e+13 3.94998e+07 14170.8 GPRESSURE: 137850 3.34269e+13 -2.7328e+08 1783.61 -4.69634e+13 7.70917e+07 -1262.01 3.72944e+13 3.94998e+07 14154.6 PRESSAVG: 137850 3.34269e+13 -2.73279e+08 1779.75 -4.69634e+13 7.70914e+07 -1280.12 3.72944e+13 3.94994e+07 14212 GPRESSAVG: 137850 3.34269e+13 -2.73279e+08 1777.28 -4.69634e+13 7.70914e+07 -1278.54 3.72944e+13 3.94994e+07 14208 ENERGY: 137850 7206.1544 13088.9823 5815.3372 101.2246 -31458.9716 99999999.9999 0.0000 0.0000 8409.0822 99999999.9999 300.2443 99999999.9999 99999999.9999 300.2737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137900 3.34269e+13 -2.73279e+08 1974.3 -4.69634e+13 7.70912e+07 -1776.64 3.72944e+13 3.95e+07 13621.1 GPRESSURE: 137900 3.34269e+13 -2.73279e+08 1978.7 -4.69634e+13 7.70912e+07 -1732.59 3.72944e+13 3.95e+07 13652.1 PRESSAVG: 137900 3.34269e+13 -2.73279e+08 1600.41 -4.69634e+13 7.70914e+07 -1216.37 3.72944e+13 3.94992e+07 14242 GPRESSAVG: 137900 3.34269e+13 -2.73279e+08 1600.37 -4.69634e+13 7.70914e+07 -1218.21 3.72944e+13 3.94992e+07 14240.3 ENERGY: 137900 7182.4453 13061.2637 5840.6361 92.8067 -31454.9587 99999999.9999 0.0000 0.0000 8388.8467 99999999.9999 299.5218 99999999.9999 99999999.9999 300.0895 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 137950 3.34269e+13 -2.73278e+08 1985.84 -4.69634e+13 7.70921e+07 -1067.1 3.72944e+13 3.94995e+07 15190.1 GPRESSURE: 137950 3.34269e+13 -2.73278e+08 1976.33 -4.69634e+13 7.70922e+07 -1025.1 3.72944e+13 3.94996e+07 15138.1 PRESSAVG: 137950 3.34269e+13 -2.73279e+08 2227.96 -4.69634e+13 7.70915e+07 -1278.25 3.72944e+13 3.94993e+07 14146 GPRESSAVG: 137950 3.34269e+13 -2.73279e+08 2226.86 -4.69634e+13 7.70915e+07 -1273.37 3.72944e+13 3.94993e+07 14140.6 ENERGY: 137950 7256.0375 13150.6858 5873.4134 95.8719 -31444.3300 99999999.9999 0.0000 0.0000 8374.7588 99999999.9999 299.0188 99999999.9999 99999999.9999 301.5649 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138000 3.34269e+13 -2.73278e+08 1887.06 -4.69634e+13 7.70916e+07 -1950.16 3.72944e+13 3.94985e+07 14505.2 GPRESSURE: 138000 3.34269e+13 -2.73278e+08 1918.57 -4.69634e+13 7.70916e+07 -1965.33 3.72944e+13 3.94985e+07 14539.8 PRESSAVG: 138000 3.34269e+13 -2.73278e+08 2056 -4.69634e+13 7.70917e+07 -1224.5 3.72944e+13 3.94995e+07 14372.9 GPRESSAVG: 138000 3.34269e+13 -2.73278e+08 2059.78 -4.69634e+13 7.70917e+07 -1228.22 3.72944e+13 3.94995e+07 14369.7 TIMING: 138000 CPU: 4638.35, 0.0332735/step Wall: 4638.35, 0.0332735/step, 1.04442 hours remaining, 71638 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138000 7211.2232 13103.0380 5824.7043 93.1480 -31432.1674 99999999.9999 0.0000 0.0000 8458.2452 99999999.9999 301.9996 99999999.9999 99999999.9999 302.1000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 PRESSURE: 138050 3.34269e+13 -2.7328e+08 2343.47 -4.69634e+13 7.70907e+07 -1616.92 3.72944e+13 3.9501e+07 14004.8 GPRESSURE: 138050 3.34269e+13 -2.7328e+08 2370.62 -4.69634e+13 7.70906e+07 -1673.7 3.72944e+13 3.9501e+07 14053.5 PRESSAVG: 138050 3.34269e+13 -2.73278e+08 2078.32 -4.69634e+13 7.70914e+07 -1657.89 3.72944e+13 3.94994e+07 14444.7 GPRESSAVG: 138050 3.34269e+13 -2.73278e+08 2078.97 -4.69634e+13 7.70914e+07 -1655.64 3.72944e+13 3.94994e+07 14445 ENERGY: 138050 7173.7005 13137.1086 5836.3238 93.6367 -31452.8820 99999999.9999 0.0000 0.0000 8361.6230 99999999.9999 298.5497 99999999.9999 99999999.9999 303.0770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138100 3.34269e+13 -2.73279e+08 639.382 -4.69634e+13 7.70914e+07 -1297.78 3.72944e+13 3.94996e+07 14255.1 GPRESSURE: 138100 3.34269e+13 -2.73279e+08 706.328 -4.69634e+13 7.70914e+07 -1347.76 3.72944e+13 3.94996e+07 14224.1 PRESSAVG: 138100 3.34269e+13 -2.73279e+08 1371.02 -4.69634e+13 7.70915e+07 -1034.35 3.72944e+13 3.94989e+07 14226.8 GPRESSAVG: 138100 3.34269e+13 -2.73279e+08 1370.47 -4.69634e+13 7.70915e+07 -1032.77 3.72944e+13 3.94989e+07 14217.3 ENERGY: 138100 7183.8855 13098.9868 5839.9488 97.8237 -31472.2229 99999999.9999 0.0000 0.0000 8445.9666 99999999.9999 301.5612 99999999.9999 99999999.9999 301.9022 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138150 3.34269e+13 -2.73278e+08 1732.5 -4.69634e+13 7.70918e+07 -1474.23 3.72944e+13 3.94982e+07 13678.4 GPRESSURE: 138150 3.34269e+13 -2.73278e+08 1705.78 -4.69634e+13 7.70917e+07 -1498.09 3.72944e+13 3.94982e+07 13691.8 PRESSAVG: 138150 3.34269e+13 -2.73279e+08 1840.65 -4.69634e+13 7.70914e+07 -1282.88 3.72944e+13 3.94995e+07 13842.6 GPRESSAVG: 138150 3.34269e+13 -2.73279e+08 1839.83 -4.69634e+13 7.70914e+07 -1290.27 3.72944e+13 3.94995e+07 13841.5 ENERGY: 138150 7219.8873 12955.1216 5857.9469 103.8189 -31447.2553 99999999.9999 0.0000 0.0000 8446.7861 99999999.9999 301.5905 99999999.9999 99999999.9999 301.5964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138200 3.34269e+13 -2.73278e+08 1748.47 -4.69634e+13 7.70914e+07 -1403.93 3.72944e+13 3.94985e+07 14832.7 GPRESSURE: 138200 3.34269e+13 -2.73278e+08 1850.08 -4.69634e+13 7.70914e+07 -1421.71 3.72944e+13 3.94985e+07 14822.7 PRESSAVG: 138200 3.34269e+13 -2.73279e+08 2089.9 -4.69634e+13 7.70912e+07 -1464.01 3.72944e+13 3.94989e+07 14563.2 GPRESSAVG: 138200 3.34269e+13 -2.73279e+08 2091.36 -4.69634e+13 7.70912e+07 -1459.32 3.72944e+13 3.94989e+07 14559.8 ENERGY: 138200 7220.9521 13078.9625 5883.2925 91.1515 -31444.3706 99999999.9999 0.0000 0.0000 8277.3532 99999999.9999 295.5409 99999999.9999 99999999.9999 299.5525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138250 3.34269e+13 -2.73278e+08 1296.48 -4.69634e+13 7.70919e+07 -787.525 3.72944e+13 3.94988e+07 14004.2 GPRESSURE: 138250 3.34269e+13 -2.73278e+08 1314.54 -4.69634e+13 7.70919e+07 -843.678 3.72944e+13 3.94988e+07 14037.1 PRESSAVG: 138250 3.34269e+13 -2.73278e+08 1863.3 -4.69634e+13 7.70915e+07 -1240.86 3.72944e+13 3.94992e+07 14276 GPRESSAVG: 138250 3.34269e+13 -2.73278e+08 1857.19 -4.69634e+13 7.70915e+07 -1244.39 3.72944e+13 3.94992e+07 14271.3 ENERGY: 138250 7211.3193 12991.4541 5891.1555 83.2133 -31449.2662 99999999.9999 0.0000 0.0000 8326.1021 99999999.9999 297.2815 99999999.9999 99999999.9999 299.2249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138300 3.34269e+13 -2.73279e+08 2097.72 -4.69634e+13 7.70912e+07 -1018.24 3.72944e+13 3.94998e+07 15309.6 GPRESSURE: 138300 3.34269e+13 -2.73279e+08 2081.93 -4.69634e+13 7.70912e+07 -1014.47 3.72944e+13 3.94997e+07 15318.9 PRESSAVG: 138300 3.34269e+13 -2.73278e+08 1882.23 -4.69634e+13 7.70918e+07 -1352.34 3.72944e+13 3.94991e+07 13908.7 GPRESSAVG: 138300 3.34269e+13 -2.73278e+08 1883.09 -4.69634e+13 7.70918e+07 -1350.92 3.72944e+13 3.94991e+07 13906 ENERGY: 138300 7235.3003 13081.3318 5821.1783 91.4450 -31447.0451 99999999.9999 0.0000 0.0000 8374.3608 99999999.9999 299.0045 99999999.9999 99999999.9999 298.4091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138350 3.34269e+13 -2.73278e+08 2131.97 -4.69634e+13 7.70917e+07 -1204.7 3.72944e+13 3.94975e+07 14120.1 GPRESSURE: 138350 3.34269e+13 -2.73278e+08 2097.82 -4.69634e+13 7.70916e+07 -1214.98 3.72944e+13 3.94974e+07 14185.3 PRESSAVG: 138350 3.34269e+13 -2.73278e+08 1860.93 -4.69634e+13 7.70912e+07 -1241.86 3.72944e+13 3.94999e+07 14296.3 GPRESSAVG: 138350 3.34269e+13 -2.73278e+08 1864.48 -4.69634e+13 7.70912e+07 -1239.15 3.72944e+13 3.94999e+07 14294.5 ENERGY: 138350 7185.8952 12970.9345 5846.7212 112.7041 -31401.7514 99999999.9999 0.0000 0.0000 8335.7514 99999999.9999 297.6260 99999999.9999 99999999.9999 299.3324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138400 3.34269e+13 -2.73278e+08 2559.65 -4.69634e+13 7.70914e+07 -1794.61 3.72944e+13 3.95e+07 14653.1 GPRESSURE: 138400 3.34269e+13 -2.73279e+08 2571.14 -4.69634e+13 7.70915e+07 -1748.38 3.72944e+13 3.95002e+07 14632.9 PRESSAVG: 138400 3.34269e+13 -2.73279e+08 1949.53 -4.69634e+13 7.70915e+07 -1057.69 3.72944e+13 3.94994e+07 14822 GPRESSAVG: 138400 3.34269e+13 -2.73279e+08 1946.29 -4.69634e+13 7.70915e+07 -1055.11 3.72944e+13 3.94994e+07 14815.8 ENERGY: 138400 7206.2245 12919.0889 5853.6081 99.6827 -31455.0434 99999999.9999 0.0000 0.0000 8474.7862 99999999.9999 302.5902 99999999.9999 99999999.9999 298.3935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138450 3.34269e+13 -2.73277e+08 1683.16 -4.69634e+13 7.70912e+07 -1307.49 3.72944e+13 3.94992e+07 13038.4 GPRESSURE: 138450 3.34269e+13 -2.73277e+08 1698.43 -4.69634e+13 7.70912e+07 -1313.37 3.72944e+13 3.94991e+07 13080.1 PRESSAVG: 138450 3.34269e+13 -2.73279e+08 2040.37 -4.69634e+13 7.70914e+07 -1297.14 3.72944e+13 3.94989e+07 13927.5 GPRESSAVG: 138450 3.34269e+13 -2.73279e+08 2042.58 -4.69634e+13 7.70914e+07 -1299.43 3.72944e+13 3.94989e+07 13923.8 ENERGY: 138450 7177.1120 12882.9092 5833.7836 101.3067 -31437.9880 99999999.9999 0.0000 0.0000 8411.5624 99999999.9999 300.3328 99999999.9999 99999999.9999 299.0378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138500 3.34269e+13 -2.73279e+08 2162.34 -4.69634e+13 7.70929e+07 -1125.04 3.72944e+13 3.95e+07 14681.6 GPRESSURE: 138500 3.34269e+13 -2.73279e+08 2129.99 -4.69634e+13 7.70928e+07 -1138.14 3.72944e+13 3.95001e+07 14678.2 PRESSAVG: 138500 3.34269e+13 -2.73278e+08 1829.61 -4.69634e+13 7.70917e+07 -1075.95 3.72944e+13 3.94993e+07 14472.9 GPRESSAVG: 138500 3.34269e+13 -2.73278e+08 1826.39 -4.69634e+13 7.70917e+07 -1070.33 3.72944e+13 3.94993e+07 14471.9 TIMING: 138500 CPU: 4655.04, 0.033391/step Wall: 4655.04, 0.033391/step, 1.04347 hours remaining, 71432 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138500 7251.6117 13013.3203 5828.3590 84.5860 -31449.2282 99999999.9999 0.0000 0.0000 8336.1041 99999999.9999 297.6386 99999999.9999 99999999.9999 298.3529 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138550 3.34269e+13 -2.73278e+08 2128.14 -4.69634e+13 7.70911e+07 -1312.42 3.72944e+13 3.95003e+07 15215.8 GPRESSURE: 138550 3.34269e+13 -2.73278e+08 2059.98 -4.69634e+13 7.70911e+07 -1347.44 3.72944e+13 3.95003e+07 15196.4 PRESSAVG: 138550 3.34269e+13 -2.73279e+08 1878.57 -4.69634e+13 7.70916e+07 -1190.45 3.72944e+13 3.94989e+07 14019.8 GPRESSAVG: 138550 3.34269e+13 -2.73279e+08 1879.33 -4.69634e+13 7.70916e+07 -1189.48 3.72944e+13 3.94989e+07 14013.3 ENERGY: 138550 7202.6802 12990.0663 5815.2486 92.2142 -31464.9481 99999999.9999 0.0000 0.0000 8415.0189 99999999.9999 300.4562 99999999.9999 99999999.9999 297.7475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138600 3.34269e+13 -2.73279e+08 1256.3 -4.69634e+13 7.70921e+07 -1724.24 3.72944e+13 3.94977e+07 14734.7 GPRESSURE: 138600 3.34269e+13 -2.73279e+08 1263.23 -4.69634e+13 7.7092e+07 -1740.28 3.72944e+13 3.94976e+07 14759.2 PRESSAVG: 138600 3.34269e+13 -2.73278e+08 1934.51 -4.69634e+13 7.7091e+07 -1347.88 3.72944e+13 3.94997e+07 14274.3 GPRESSAVG: 138600 3.34269e+13 -2.73278e+08 1932.56 -4.69634e+13 7.7091e+07 -1351.93 3.72944e+13 3.94997e+07 14267.6 ENERGY: 138600 7200.7260 12972.7816 5813.1604 97.4838 -31443.3036 99999999.9999 0.0000 0.0000 8374.1403 99999999.9999 298.9967 99999999.9999 99999999.9999 298.3869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138650 3.34269e+13 -2.73279e+08 2415.64 -4.69634e+13 7.70918e+07 -616.918 3.72944e+13 3.94991e+07 13134.3 GPRESSURE: 138650 3.34269e+13 -2.73279e+08 2374.53 -4.69634e+13 7.70917e+07 -625.268 3.72944e+13 3.94991e+07 13182.1 PRESSAVG: 138650 3.34269e+13 -2.73278e+08 1907.49 -4.69634e+13 7.70919e+07 -1000.97 3.72944e+13 3.94991e+07 14419.5 GPRESSAVG: 138650 3.34269e+13 -2.73278e+08 1911.79 -4.69634e+13 7.70919e+07 -999.429 3.72944e+13 3.94991e+07 14419.3 ENERGY: 138650 7176.6990 12980.8720 5795.3363 88.6475 -31436.9649 99999999.9999 0.0000 0.0000 8344.4328 99999999.9999 297.9360 99999999.9999 99999999.9999 297.9680 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138700 3.34269e+13 -2.73278e+08 1905.26 -4.69634e+13 7.70911e+07 -1606.88 3.72944e+13 3.94991e+07 14195.3 GPRESSURE: 138700 3.34269e+13 -2.73278e+08 1896.28 -4.69634e+13 7.70911e+07 -1624.44 3.72944e+13 3.94991e+07 14207.2 PRESSAVG: 138700 3.34269e+13 -2.73279e+08 2096.21 -4.69634e+13 7.70919e+07 -1347.93 3.72944e+13 3.94995e+07 14275.1 GPRESSAVG: 138700 3.34269e+13 -2.73279e+08 2096.39 -4.69634e+13 7.70919e+07 -1347.53 3.72944e+13 3.94995e+07 14272.8 ENERGY: 138700 7137.3069 13082.9496 5834.2412 82.6780 -31432.9533 99999999.9999 0.0000 0.0000 8269.3781 99999999.9999 295.2562 99999999.9999 99999999.9999 298.1195 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138750 3.34269e+13 -2.73279e+08 1136.02 -4.69634e+13 7.70902e+07 -1052.99 3.72944e+13 3.94989e+07 14725.4 GPRESSURE: 138750 3.34269e+13 -2.73279e+08 1138.62 -4.69634e+13 7.70902e+07 -1078.11 3.72944e+13 3.9499e+07 14687.2 PRESSAVG: 138750 3.34269e+13 -2.73279e+08 1828.03 -4.69634e+13 7.70912e+07 -1138.95 3.72944e+13 3.94989e+07 14400.6 GPRESSAVG: 138750 3.34269e+13 -2.73279e+08 1821.02 -4.69634e+13 7.70912e+07 -1140.6 3.72944e+13 3.94989e+07 14392.8 ENERGY: 138750 7210.5728 12999.3744 5832.7198 97.1773 -31452.6456 99999999.9999 0.0000 0.0000 8321.4577 99999999.9999 297.1157 99999999.9999 99999999.9999 298.5097 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138800 3.34269e+13 -2.73278e+08 2315.2 -4.69634e+13 7.7092e+07 -1508.18 3.72944e+13 3.94992e+07 14732.2 GPRESSURE: 138800 3.34269e+13 -2.73278e+08 2328.73 -4.69634e+13 7.70919e+07 -1510.1 3.72944e+13 3.94991e+07 14802.6 PRESSAVG: 138800 3.34269e+13 -2.73279e+08 1849.01 -4.69634e+13 7.70916e+07 -1345.73 3.72944e+13 3.94995e+07 14168.6 GPRESSAVG: 138800 3.34269e+13 -2.73279e+08 1849.81 -4.69634e+13 7.70916e+07 -1348.03 3.72944e+13 3.94995e+07 14165.6 ENERGY: 138800 7174.6732 13000.6646 5839.9885 100.2018 -31469.8324 99999999.9999 0.0000 0.0000 8376.5578 99999999.9999 299.0830 99999999.9999 99999999.9999 297.9317 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138850 3.34269e+13 -2.73278e+08 2031.03 -4.69634e+13 7.70917e+07 -950.109 3.72944e+13 3.94994e+07 14407.8 GPRESSURE: 138850 3.34269e+13 -2.73278e+08 2068.99 -4.69634e+13 7.70918e+07 -937.895 3.72944e+13 3.94994e+07 14387.8 PRESSAVG: 138850 3.34269e+13 -2.73279e+08 1978.75 -4.69634e+13 7.70915e+07 -1198.88 3.72944e+13 3.94992e+07 14512.6 GPRESSAVG: 138850 3.34269e+13 -2.73279e+08 1981.87 -4.69634e+13 7.70915e+07 -1193.82 3.72944e+13 3.94992e+07 14508.3 ENERGY: 138850 7183.0780 12944.0654 5839.8736 93.3627 -31453.9895 99999999.9999 0.0000 0.0000 8361.0221 99999999.9999 298.5283 99999999.9999 99999999.9999 297.8624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138900 3.34269e+13 -2.73279e+08 2406.27 -4.69634e+13 7.70924e+07 -1536.14 3.72944e+13 3.95001e+07 14094.7 GPRESSURE: 138900 3.34269e+13 -2.73279e+08 2381.12 -4.69634e+13 7.70924e+07 -1536.01 3.72944e+13 3.95002e+07 14051.3 PRESSAVG: 138900 3.34269e+13 -2.73279e+08 1824.57 -4.69634e+13 7.70914e+07 -1271.84 3.72944e+13 3.9499e+07 13883.8 GPRESSAVG: 138900 3.34269e+13 -2.73279e+08 1824.16 -4.69634e+13 7.70914e+07 -1271.57 3.72944e+13 3.9499e+07 13876.6 ENERGY: 138900 7144.5393 13050.2059 5814.3351 84.3232 -31463.9606 99999999.9999 0.0000 0.0000 8259.9845 99999999.9999 294.9208 99999999.9999 99999999.9999 297.0409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 138950 3.34269e+13 -2.73279e+08 1275.86 -4.69634e+13 7.70914e+07 -1470.64 3.72944e+13 3.94987e+07 13578.9 GPRESSURE: 138950 3.34269e+13 -2.73279e+08 1312.34 -4.69634e+13 7.70914e+07 -1452.55 3.72944e+13 3.94987e+07 13599.7 PRESSAVG: 138950 3.34269e+13 -2.73278e+08 2041.78 -4.69634e+13 7.70914e+07 -1197.77 3.72944e+13 3.94996e+07 14752.4 GPRESSAVG: 138950 3.34269e+13 -2.73278e+08 2043.65 -4.69634e+13 7.70914e+07 -1199.54 3.72944e+13 3.94996e+07 14750.3 ENERGY: 138950 7193.0020 12914.6000 5838.1160 88.5531 -31461.5180 99999999.9999 0.0000 0.0000 8291.3505 99999999.9999 296.0407 99999999.9999 99999999.9999 295.7099 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139000 3.34269e+13 -2.73279e+08 1998.18 -4.69634e+13 7.70902e+07 -491.386 3.72944e+13 3.95e+07 13171.8 GPRESSURE: 139000 3.34269e+13 -2.73279e+08 1999.05 -4.69634e+13 7.70902e+07 -572.176 3.72944e+13 3.95001e+07 13225.9 PRESSAVG: 139000 3.34269e+13 -2.73278e+08 1916.8 -4.69634e+13 7.70912e+07 -1097.69 3.72944e+13 3.94991e+07 13897.1 GPRESSAVG: 139000 3.34269e+13 -2.73278e+08 1916.45 -4.69634e+13 7.70912e+07 -1100.33 3.72944e+13 3.94991e+07 13895.8 TIMING: 139000 CPU: 4671.73, 0.0333696/step Wall: 4671.73, 0.0333696/step, 1.03817 hours remaining, 71567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139000 7182.1776 12935.6057 5790.9904 87.3232 -31445.5699 99999999.9999 0.0000 0.0000 8289.9125 99999999.9999 295.9893 99999999.9999 99999999.9999 296.5826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139050 3.34269e+13 -2.7328e+08 2103.63 -4.69634e+13 7.70915e+07 -810.52 3.72944e+13 3.95007e+07 14471.6 GPRESSURE: 139050 3.34269e+13 -2.7328e+08 2093.6 -4.69634e+13 7.70915e+07 -799.254 3.72944e+13 3.95008e+07 14400 PRESSAVG: 139050 3.34269e+13 -2.73279e+08 1741.91 -4.69634e+13 7.70919e+07 -1243.59 3.72944e+13 3.94995e+07 14101.5 GPRESSAVG: 139050 3.34269e+13 -2.73279e+08 1744.46 -4.69634e+13 7.70919e+07 -1240.48 3.72944e+13 3.94995e+07 14094.1 ENERGY: 139050 7157.9687 12916.1688 5832.1577 90.4948 -31436.2458 99999999.9999 0.0000 0.0000 8346.4852 99999999.9999 298.0093 99999999.9999 99999999.9999 296.2899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139100 3.34269e+13 -2.73279e+08 1667.77 -4.69634e+13 7.70913e+07 -1073.66 3.72944e+13 3.94994e+07 14825.7 GPRESSURE: 139100 3.34269e+13 -2.73279e+08 1747.44 -4.69634e+13 7.70913e+07 -1035 3.72944e+13 3.94993e+07 14852.2 PRESSAVG: 139100 3.34269e+13 -2.73279e+08 1973.35 -4.69634e+13 7.70913e+07 -1454.66 3.72944e+13 3.94994e+07 14486.3 GPRESSAVG: 139100 3.34269e+13 -2.73279e+08 1972.88 -4.69634e+13 7.70913e+07 -1455.02 3.72944e+13 3.94994e+07 14487.3 ENERGY: 139100 7244.7545 13021.4068 5842.5236 88.4047 -31434.4129 99999999.9999 0.0000 0.0000 8224.1814 99999999.9999 293.6424 99999999.9999 99999999.9999 294.8460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139150 3.34269e+13 -2.73279e+08 2350.29 -4.69634e+13 7.70925e+07 -1526.91 3.72944e+13 3.95003e+07 14444.4 GPRESSURE: 139150 3.34269e+13 -2.73279e+08 2307.38 -4.69634e+13 7.70925e+07 -1566.53 3.72944e+13 3.95003e+07 14386.1 PRESSAVG: 139150 3.34269e+13 -2.73279e+08 1966.52 -4.69634e+13 7.70913e+07 -1397.29 3.72944e+13 3.94992e+07 14475.6 GPRESSAVG: 139150 3.34269e+13 -2.73279e+08 1966.82 -4.69634e+13 7.70913e+07 -1399.3 3.72944e+13 3.94992e+07 14471.1 ENERGY: 139150 7155.3012 13003.0104 5792.0697 101.4889 -31428.2094 99999999.9999 0.0000 0.0000 8350.5973 99999999.9999 298.1561 99999999.9999 99999999.9999 297.2048 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139200 3.34269e+13 -2.73278e+08 2254.61 -4.69634e+13 7.70913e+07 -1129.73 3.72944e+13 3.94982e+07 14671.1 GPRESSURE: 139200 3.34269e+13 -2.73278e+08 2251.64 -4.69634e+13 7.70914e+07 -1093.38 3.72944e+13 3.94982e+07 14647.9 PRESSAVG: 139200 3.34269e+13 -2.73279e+08 1696.65 -4.69634e+13 7.70914e+07 -1025.42 3.72944e+13 3.94994e+07 14117.8 GPRESSAVG: 139200 3.34269e+13 -2.73279e+08 1695.37 -4.69634e+13 7.70914e+07 -1024.46 3.72944e+13 3.94993e+07 14111.4 ENERGY: 139200 7166.5995 12889.8148 5830.4767 90.3536 -31421.2576 99999999.9999 0.0000 0.0000 8380.8261 99999999.9999 299.2354 99999999.9999 99999999.9999 296.4594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139250 3.34269e+13 -2.73279e+08 2231.11 -4.69634e+13 7.70912e+07 -549.092 3.72944e+13 3.94986e+07 13545.5 GPRESSURE: 139250 3.34269e+13 -2.73279e+08 2193.46 -4.69634e+13 7.70912e+07 -582.315 3.72944e+13 3.94985e+07 13582.6 PRESSAVG: 139250 3.34269e+13 -2.73279e+08 2036.91 -4.69634e+13 7.70915e+07 -1229.14 3.72944e+13 3.94993e+07 14079.9 GPRESSAVG: 139250 3.34269e+13 -2.73279e+08 2034 -4.69634e+13 7.70915e+07 -1230.07 3.72944e+13 3.94993e+07 14080.4 ENERGY: 139250 7174.5272 13016.9188 5834.6941 73.8096 -31443.3003 99999999.9999 0.0000 0.0000 8346.1999 99999999.9999 297.9991 99999999.9999 99999999.9999 297.0429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139300 3.34269e+13 -2.73278e+08 1873.18 -4.69634e+13 7.70913e+07 -1486.19 3.72944e+13 3.94991e+07 13929.5 GPRESSURE: 139300 3.34269e+13 -2.73278e+08 1848.49 -4.69634e+13 7.70913e+07 -1493.54 3.72944e+13 3.94991e+07 13980 PRESSAVG: 139300 3.34269e+13 -2.73278e+08 2062.29 -4.69634e+13 7.70915e+07 -1272.86 3.72944e+13 3.94988e+07 14333.4 GPRESSAVG: 139300 3.34269e+13 -2.73278e+08 2065.77 -4.69634e+13 7.70915e+07 -1273.7 3.72944e+13 3.94988e+07 14329.4 ENERGY: 139300 7174.3166 12972.1706 5829.2090 93.2152 -31441.5634 99999999.9999 0.0000 0.0000 8409.9397 99999999.9999 300.2749 99999999.9999 99999999.9999 297.8325 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139350 3.34269e+13 -2.73279e+08 1901.69 -4.69634e+13 7.70922e+07 -1683.13 3.72944e+13 3.94999e+07 14689.1 GPRESSURE: 139350 3.34269e+13 -2.73279e+08 1802.5 -4.69634e+13 7.70924e+07 -1670.08 3.72944e+13 3.94999e+07 14614.5 PRESSAVG: 139350 3.34269e+13 -2.73279e+08 1786.98 -4.69634e+13 7.70917e+07 -1377.04 3.72944e+13 3.94994e+07 14331.6 GPRESSAVG: 139350 3.34269e+13 -2.73279e+08 1784.93 -4.69634e+13 7.70917e+07 -1374.69 3.72944e+13 3.94994e+07 14328.4 ENERGY: 139350 7149.0309 13009.8643 5831.4714 83.4853 -31448.3178 99999999.9999 0.0000 0.0000 8351.1595 99999999.9999 298.1761 99999999.9999 99999999.9999 297.6103 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139400 3.34269e+13 -2.73279e+08 2252.44 -4.69634e+13 7.70912e+07 -934.423 3.72944e+13 3.94989e+07 14385.4 GPRESSURE: 139400 3.34269e+13 -2.73279e+08 2247.64 -4.69634e+13 7.70912e+07 -986.317 3.72944e+13 3.94989e+07 14394.5 PRESSAVG: 139400 3.34269e+13 -2.73278e+08 1868.34 -4.69634e+13 7.70912e+07 -1390.54 3.72944e+13 3.94994e+07 14616.4 GPRESSAVG: 139400 3.34269e+13 -2.73278e+08 1862.84 -4.69634e+13 7.70912e+07 -1392.34 3.72944e+13 3.94994e+07 14613.8 ENERGY: 139400 7191.1449 13115.9238 5813.2082 84.9749 -31452.8226 99999999.9999 0.0000 0.0000 8254.4632 99999999.9999 294.7236 99999999.9999 99999999.9999 297.2004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139450 3.34269e+13 -2.73279e+08 1790.67 -4.69634e+13 7.70919e+07 -714.439 3.72944e+13 3.94991e+07 13765.8 GPRESSURE: 139450 3.34269e+13 -2.73279e+08 1882.35 -4.69634e+13 7.70919e+07 -726.65 3.72944e+13 3.94991e+07 13801.8 PRESSAVG: 139450 3.34269e+13 -2.73279e+08 2049.74 -4.69634e+13 7.70917e+07 -1287.57 3.72944e+13 3.94991e+07 14320.3 GPRESSAVG: 139450 3.34269e+13 -2.73279e+08 2055.28 -4.69634e+13 7.70917e+07 -1288.72 3.72944e+13 3.94991e+07 14315.8 ENERGY: 139450 7156.3500 13063.3785 5819.5269 86.9402 -31446.7519 99999999.9999 0.0000 0.0000 8339.9900 99999999.9999 297.7773 99999999.9999 99999999.9999 299.0004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139500 3.34269e+13 -2.73279e+08 1874.29 -4.69634e+13 7.70908e+07 -757.912 3.72944e+13 3.94982e+07 15148 GPRESSURE: 139500 3.34269e+13 -2.73279e+08 1796.18 -4.69634e+13 7.70908e+07 -751.788 3.72944e+13 3.94982e+07 15117.4 PRESSAVG: 139500 3.34269e+13 -2.73278e+08 1837.64 -4.69634e+13 7.70912e+07 -1150.11 3.72944e+13 3.94992e+07 14260 GPRESSAVG: 139500 3.34269e+13 -2.73278e+08 1842.11 -4.69634e+13 7.70912e+07 -1148 3.72944e+13 3.94992e+07 14252.6 TIMING: 139500 CPU: 4688.4, 0.0333474/step Wall: 4688.4, 0.0333474/step, 1.03284 hours remaining, 71465 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139500 7216.3203 13040.9667 5875.6207 89.0012 -31468.8331 99999999.9999 0.0000 0.0000 8295.5591 99999999.9999 296.1909 99999999.9999 99999999.9999 298.8445 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139550 3.34269e+13 -2.73279e+08 2018.4 -4.69634e+13 7.70921e+07 -2184.16 3.72944e+13 3.95002e+07 13937.6 GPRESSURE: 139550 3.34269e+13 -2.73278e+08 1951.94 -4.69634e+13 7.70921e+07 -2209.3 3.72944e+13 3.95002e+07 13978.2 PRESSAVG: 139550 3.34269e+13 -2.73279e+08 1846.97 -4.69634e+13 7.70915e+07 -1106.42 3.72944e+13 3.94993e+07 14225.3 GPRESSAVG: 139550 3.34269e+13 -2.73279e+08 1838.52 -4.69634e+13 7.70915e+07 -1110.07 3.72944e+13 3.94993e+07 14223 ENERGY: 139550 7226.5815 13018.2729 5849.6759 98.3189 -31458.5866 99999999.9999 0.0000 0.0000 8344.9108 99999999.9999 297.9530 99999999.9999 99999999.9999 298.4806 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139600 3.34269e+13 -2.73278e+08 1289.62 -4.69634e+13 7.70916e+07 -565.329 3.72944e+13 3.94986e+07 13924.7 GPRESSURE: 139600 3.34269e+13 -2.73278e+08 1315.62 -4.69634e+13 7.70916e+07 -565.425 3.72944e+13 3.94987e+07 13891.8 PRESSAVG: 139600 3.34269e+13 -2.73279e+08 2198.67 -4.69634e+13 7.70915e+07 -1111.45 3.72944e+13 3.94993e+07 14418 GPRESSAVG: 139600 3.34269e+13 -2.73279e+08 2203.82 -4.69634e+13 7.70915e+07 -1112.16 3.72944e+13 3.94993e+07 14413.3 ENERGY: 139600 7216.5623 13025.7776 5820.8552 88.6643 -31445.4187 99999999.9999 0.0000 0.0000 8393.7788 99999999.9999 299.6979 99999999.9999 99999999.9999 299.6714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139650 3.34269e+13 -2.73277e+08 1268.5 -4.69634e+13 7.7092e+07 -1167.12 3.72944e+13 3.94994e+07 15329.7 GPRESSURE: 139650 3.34269e+13 -2.73277e+08 1259.44 -4.69634e+13 7.70919e+07 -1160.82 3.72944e+13 3.94994e+07 15310.6 PRESSAVG: 139650 3.34269e+13 -2.73278e+08 2024.03 -4.69634e+13 7.70915e+07 -1262.3 3.72944e+13 3.94989e+07 13832.3 GPRESSAVG: 139650 3.34269e+13 -2.73278e+08 2025.6 -4.69634e+13 7.70915e+07 -1257.69 3.72944e+13 3.94989e+07 13828.5 ENERGY: 139650 7208.3101 13014.5346 5834.9161 83.7791 -31455.2286 99999999.9999 0.0000 0.0000 8419.4145 99999999.9999 300.6132 99999999.9999 99999999.9999 299.1995 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139700 3.34269e+13 -2.73279e+08 2064.34 -4.69634e+13 7.70916e+07 -500.894 3.72944e+13 3.94992e+07 14058.8 GPRESSURE: 139700 3.34269e+13 -2.73279e+08 2102.25 -4.69634e+13 7.70916e+07 -524.286 3.72944e+13 3.94992e+07 14058.7 PRESSAVG: 139700 3.34269e+13 -2.73279e+08 1928.97 -4.69634e+13 7.70917e+07 -1453.93 3.72944e+13 3.94993e+07 14558.2 GPRESSAVG: 139700 3.34269e+13 -2.73279e+08 1925.52 -4.69634e+13 7.70917e+07 -1460.94 3.72944e+13 3.94993e+07 14552.4 ENERGY: 139700 7170.3318 13013.2277 5847.6887 77.3085 -31444.1204 99999999.9999 0.0000 0.0000 8457.9730 99999999.9999 301.9899 99999999.9999 99999999.9999 300.3259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139750 3.34269e+13 -2.73279e+08 1760.21 -4.69634e+13 7.70903e+07 -1609.17 3.72944e+13 3.94996e+07 13587.6 GPRESSURE: 139750 3.34269e+13 -2.73279e+08 1739.12 -4.69634e+13 7.70903e+07 -1512.34 3.72944e+13 3.94995e+07 13658.8 PRESSAVG: 139750 3.34269e+13 -2.73279e+08 1826.8 -4.69634e+13 7.70913e+07 -1339.53 3.72944e+13 3.95e+07 14432.9 GPRESSAVG: 139750 3.34269e+13 -2.73279e+08 1833.15 -4.69634e+13 7.70913e+07 -1334.99 3.72944e+13 3.95e+07 14436 ENERGY: 139750 7232.5062 12983.2690 5840.0223 82.0088 -31458.7510 99999999.9999 0.0000 0.0000 8398.1354 99999999.9999 299.8534 99999999.9999 99999999.9999 301.0557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139800 3.34269e+13 -2.73279e+08 2106.93 -4.69634e+13 7.70912e+07 -1028.46 3.72944e+13 3.94992e+07 15364.2 GPRESSURE: 139800 3.34269e+13 -2.73279e+08 2244.69 -4.69634e+13 7.70912e+07 -1015.06 3.72944e+13 3.94992e+07 15381.6 PRESSAVG: 139800 3.34269e+13 -2.73279e+08 2187.8 -4.69634e+13 7.70917e+07 -1229.14 3.72944e+13 3.9499e+07 14120.4 GPRESSAVG: 139800 3.34269e+13 -2.73279e+08 2189.49 -4.69634e+13 7.70917e+07 -1230.43 3.72944e+13 3.9499e+07 14115.7 ENERGY: 139800 7220.9642 13023.1589 5822.8993 101.7675 -31477.6253 99999999.9999 0.0000 0.0000 8420.6157 99999999.9999 300.6561 99999999.9999 99999999.9999 299.6819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139850 3.34269e+13 -2.73278e+08 1336.3 -4.69634e+13 7.70925e+07 -1386.11 3.72944e+13 3.94988e+07 13551.5 GPRESSURE: 139850 3.34269e+13 -2.73278e+08 1340.66 -4.69634e+13 7.70925e+07 -1374.38 3.72944e+13 3.94989e+07 13530 PRESSAVG: 139850 3.34269e+13 -2.73278e+08 1539.44 -4.69634e+13 7.70913e+07 -930.832 3.72944e+13 3.94996e+07 14108.9 GPRESSAVG: 139850 3.34269e+13 -2.73278e+08 1543.59 -4.69634e+13 7.70913e+07 -930.921 3.72944e+13 3.94996e+07 14107.7 ENERGY: 139850 7248.6376 13055.7553 5830.5513 102.6475 -31420.5603 99999999.9999 0.0000 0.0000 8367.9868 99999999.9999 298.7770 99999999.9999 99999999.9999 300.6220 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139900 3.34269e+13 -2.73279e+08 1844.14 -4.69634e+13 7.70925e+07 -1982.56 3.72944e+13 3.95005e+07 14912.6 GPRESSURE: 139900 3.34269e+13 -2.73279e+08 1867.7 -4.69634e+13 7.70925e+07 -1897.69 3.72944e+13 3.95004e+07 14904.6 PRESSAVG: 139900 3.34269e+13 -2.73279e+08 1875.42 -4.69634e+13 7.70918e+07 -1362.5 3.72944e+13 3.94997e+07 14734.5 GPRESSAVG: 139900 3.34269e+13 -2.73279e+08 1870.64 -4.69634e+13 7.70918e+07 -1362.07 3.72944e+13 3.94997e+07 14731.1 ENERGY: 139900 7238.7251 13012.7959 5844.0315 101.9345 -31454.0344 99999999.9999 0.0000 0.0000 8369.0279 99999999.9999 298.8141 99999999.9999 99999999.9999 300.1405 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 139950 3.34269e+13 -2.73278e+08 1086.8 -4.69634e+13 7.7092e+07 -1078.09 3.72944e+13 3.95e+07 15005.6 GPRESSURE: 139950 3.34269e+13 -2.73279e+08 1163.64 -4.69634e+13 7.70921e+07 -1112.24 3.72944e+13 3.95e+07 14996.6 PRESSAVG: 139950 3.34269e+13 -2.73279e+08 1694.7 -4.69634e+13 7.70915e+07 -1379.29 3.72944e+13 3.94999e+07 14256.2 GPRESSAVG: 139950 3.34269e+13 -2.73279e+08 1696.38 -4.69634e+13 7.70915e+07 -1379.13 3.72944e+13 3.94999e+07 14250.6 ENERGY: 139950 7231.1330 13001.0367 5823.5156 89.5118 -31483.0716 99999999.9999 0.0000 0.0000 8451.8179 99999999.9999 301.7701 99999999.9999 99999999.9999 300.1903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140000 3.34269e+13 -2.73279e+08 2238.22 -4.69634e+13 7.70905e+07 -1169.28 3.72944e+13 3.94982e+07 13213.7 GPRESSURE: 140000 3.34269e+13 -2.73279e+08 2241.21 -4.69634e+13 7.70905e+07 -1249.88 3.72944e+13 3.94982e+07 13274.5 PRESSAVG: 140000 3.34269e+13 -2.73279e+08 1951.51 -4.69634e+13 7.70913e+07 -1235.01 3.72944e+13 3.94988e+07 14084.7 GPRESSAVG: 140000 3.34269e+13 -2.73279e+08 1949.15 -4.69634e+13 7.70913e+07 -1235.11 3.72944e+13 3.94988e+07 14081.2 TIMING: 140000 CPU: 4705.09, 0.0333818/step Wall: 4705.09, 0.0333818/step, 1.02927 hours remaining, 71556 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 7218.7516 13040.0579 5809.4651 99.7930 -31457.8708 99999999.9999 0.0000 0.0000 8338.8911 99999999.9999 297.7381 99999999.9999 99999999.9999 298.7759 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140050 3.34269e+13 -2.73279e+08 1688.73 -4.69634e+13 7.70892e+07 -1096.09 3.72944e+13 3.95e+07 14719.3 GPRESSURE: 140050 3.34269e+13 -2.73279e+08 1644.59 -4.69634e+13 7.70892e+07 -1040.41 3.72944e+13 3.95001e+07 14800.2 PRESSAVG: 140050 3.34269e+13 -2.73278e+08 2140.4 -4.69634e+13 7.70911e+07 -1481.78 3.72944e+13 3.9499e+07 14400.3 GPRESSAVG: 140050 3.34269e+13 -2.73278e+08 2142.42 -4.69634e+13 7.70911e+07 -1483.21 3.72944e+13 3.9499e+07 14402.9 ENERGY: 140050 7180.0615 13083.8602 5807.6204 77.4415 -31462.5351 99999999.9999 0.0000 0.0000 8381.0238 99999999.9999 299.2424 99999999.9999 99999999.9999 299.2364 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140100 3.34269e+13 -2.73278e+08 2388.81 -4.69634e+13 7.70905e+07 -1329.93 3.72944e+13 3.94996e+07 14961.8 GPRESSURE: 140100 3.34269e+13 -2.73278e+08 2356.61 -4.69634e+13 7.70904e+07 -1380.05 3.72944e+13 3.94997e+07 14939.5 PRESSAVG: 140100 3.34269e+13 -2.73278e+08 1992.52 -4.69634e+13 7.70914e+07 -1386.58 3.72944e+13 3.94999e+07 14296.5 GPRESSAVG: 140100 3.34269e+13 -2.73278e+08 1990.69 -4.69634e+13 7.70914e+07 -1383.06 3.72944e+13 3.94999e+07 14291.8 ENERGY: 140100 7255.0074 12933.3169 5806.3779 94.5963 -31468.8123 99999999.9999 0.0000 0.0000 8454.5801 99999999.9999 301.8688 99999999.9999 99999999.9999 299.0348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140150 3.34269e+13 -2.73279e+08 1619.27 -4.69634e+13 7.70913e+07 -596.465 3.72944e+13 3.94995e+07 13972.5 GPRESSURE: 140150 3.34269e+13 -2.73279e+08 1587.61 -4.69634e+13 7.70912e+07 -646.325 3.72944e+13 3.94995e+07 13985.2 PRESSAVG: 140150 3.34269e+13 -2.73279e+08 1846.8 -4.69634e+13 7.70918e+07 -1290.61 3.72944e+13 3.94994e+07 14009.4 GPRESSAVG: 140150 3.34269e+13 -2.73279e+08 1847.68 -4.69634e+13 7.70918e+07 -1294.69 3.72944e+13 3.94994e+07 14005.4 ENERGY: 140150 7185.4239 13093.8299 5839.7971 84.4985 -31448.8542 99999999.9999 0.0000 0.0000 8286.2529 99999999.9999 295.8587 99999999.9999 99999999.9999 298.9514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140200 3.34269e+13 -2.73278e+08 1646.56 -4.69634e+13 7.70925e+07 -1149 3.72944e+13 3.95001e+07 14654.1 GPRESSURE: 140200 3.34269e+13 -2.73278e+08 1663.74 -4.69634e+13 7.70926e+07 -1084.18 3.72944e+13 3.95001e+07 14619.9 PRESSAVG: 140200 3.34269e+13 -2.73279e+08 1923.16 -4.69634e+13 7.70916e+07 -1292.91 3.72944e+13 3.94987e+07 14277.3 GPRESSAVG: 140200 3.34269e+13 -2.73279e+08 1925.48 -4.69634e+13 7.70916e+07 -1289.52 3.72944e+13 3.94987e+07 14271.9 ENERGY: 140200 7209.2195 13013.5138 5847.7420 102.1992 -31449.1475 99999999.9999 0.0000 0.0000 8411.2477 99999999.9999 300.3216 99999999.9999 99999999.9999 298.9714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140250 3.34269e+13 -2.73279e+08 1858.95 -4.69634e+13 7.70925e+07 -903.708 3.72944e+13 3.94993e+07 13799.3 GPRESSURE: 140250 3.34269e+13 -2.73279e+08 1871.79 -4.69634e+13 7.70924e+07 -957.98 3.72944e+13 3.94994e+07 13871.7 PRESSAVG: 140250 3.34269e+13 -2.73279e+08 2131.06 -4.69634e+13 7.70915e+07 -924.382 3.72944e+13 3.94992e+07 14217.2 GPRESSAVG: 140250 3.34269e+13 -2.73279e+08 2130.05 -4.69634e+13 7.70915e+07 -925.222 3.72944e+13 3.94992e+07 14218.3 ENERGY: 140250 7210.8658 12953.7628 5879.4611 100.9595 -31458.0403 99999999.9999 0.0000 0.0000 8377.5208 99999999.9999 299.1174 99999999.9999 99999999.9999 299.1320 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140300 3.34269e+13 -2.73279e+08 2417.23 -4.69634e+13 7.70917e+07 -1606.72 3.72944e+13 3.95001e+07 14921.2 GPRESSURE: 140300 3.34269e+13 -2.73279e+08 2417.85 -4.69634e+13 7.70916e+07 -1615.87 3.72944e+13 3.95e+07 14861.4 PRESSAVG: 140300 3.34269e+13 -2.73279e+08 1926.4 -4.69634e+13 7.70915e+07 -1496.85 3.72944e+13 3.94992e+07 14216.7 GPRESSAVG: 140300 3.34269e+13 -2.73279e+08 1925.72 -4.69634e+13 7.70915e+07 -1497.66 3.72944e+13 3.94991e+07 14210.9 ENERGY: 140300 7261.3143 13019.0419 5834.7340 89.1524 -31469.1794 99999999.9999 0.0000 0.0000 8300.7499 99999999.9999 296.3763 99999999.9999 99999999.9999 298.7509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140350 3.34269e+13 -2.73278e+08 1949.3 -4.69634e+13 7.70904e+07 -896.651 3.72944e+13 3.94984e+07 14669.7 GPRESSURE: 140350 3.34269e+13 -2.73278e+08 1944.19 -4.69634e+13 7.70905e+07 -866.918 3.72944e+13 3.94985e+07 14699.6 PRESSAVG: 140350 3.34269e+13 -2.73278e+08 1905.98 -4.69634e+13 7.70914e+07 -1547.15 3.72944e+13 3.94997e+07 14319.4 GPRESSAVG: 140350 3.34269e+13 -2.73278e+08 1908.98 -4.69634e+13 7.70914e+07 -1547.42 3.72944e+13 3.94997e+07 14313.6 ENERGY: 140350 7177.4115 12961.2401 5794.8834 104.7677 -31461.8138 99999999.9999 0.0000 0.0000 8454.0063 99999999.9999 301.8483 99999999.9999 99999999.9999 298.5369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4744.75 LOAD: AVG 3.01442 MAX 3.21038 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.981526 LDB: TIME 4744.76 LOAD: AVG 3.01442 MAX 3.07471 PROXIES: TOTAL 465 MAXPE 14 MAXPATCH 8 Refine 0.981526 PRESSURE: 140400 3.34269e+13 -2.73279e+08 1666.01 -4.69634e+13 7.70904e+07 -947.002 3.72944e+13 3.94986e+07 14289.6 GPRESSURE: 140400 3.34269e+13 -2.73279e+08 1645.21 -4.69634e+13 7.70903e+07 -886.559 3.72944e+13 3.94985e+07 14319.3 PRESSAVG: 140400 3.34269e+13 -2.73279e+08 1640.92 -4.69634e+13 7.70913e+07 -1394.47 3.72944e+13 3.94993e+07 14267.2 GPRESSAVG: 140400 3.34269e+13 -2.73279e+08 1642.4 -4.69634e+13 7.70913e+07 -1389.43 3.72944e+13 3.94992e+07 14269.5 ENERGY: 140400 7173.1979 13099.9293 5815.9686 99.6407 -31407.5996 99999999.9999 0.0000 0.0000 8364.0350 99999999.9999 298.6359 99999999.9999 99999999.9999 300.7903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140450 3.34269e+13 -2.73279e+08 1085.36 -4.69634e+13 7.70901e+07 -929.445 3.72944e+13 3.94984e+07 14646 GPRESSURE: 140450 3.34269e+13 -2.73279e+08 1085.82 -4.69634e+13 7.70901e+07 -905.449 3.72944e+13 3.94985e+07 14614.3 PRESSAVG: 140450 3.34269e+13 -2.73278e+08 1840.96 -4.69634e+13 7.70915e+07 -1005.3 3.72944e+13 3.9499e+07 14446.1 GPRESSAVG: 140450 3.34269e+13 -2.73278e+08 1840.07 -4.69634e+13 7.70915e+07 -1006.98 3.72944e+13 3.9499e+07 14439.4 ENERGY: 140450 7150.8025 12994.1295 5821.3627 90.6557 -31453.0547 99999999.9999 0.0000 0.0000 8450.4452 99999999.9999 301.7211 99999999.9999 99999999.9999 300.5608 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140500 3.34269e+13 -2.73278e+08 2084.49 -4.69634e+13 7.70919e+07 -1091.17 3.72944e+13 3.94996e+07 14018.3 GPRESSURE: 140500 3.34269e+13 -2.73278e+08 2107.87 -4.69634e+13 7.70918e+07 -1063.61 3.72944e+13 3.94996e+07 14085.5 PRESSAVG: 140500 3.34269e+13 -2.73279e+08 1578.3 -4.69634e+13 7.70915e+07 -1231.13 3.72944e+13 3.95e+07 14216.4 GPRESSAVG: 140500 3.34269e+13 -2.73279e+08 1577.88 -4.69634e+13 7.70915e+07 -1230.77 3.72944e+13 3.95e+07 14211.2 TIMING: 140500 CPU: 4722.18, 0.0341745/step Wall: 4722.18, 0.0341745/step, 1.04897 hours remaining, 71552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140500 7193.2449 13089.8886 5792.1860 85.8734 -31443.7988 99999999.9999 0.0000 0.0000 8410.0472 99999999.9999 300.2787 99999999.9999 99999999.9999 300.4124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140550 3.34269e+13 -2.73279e+08 2125.69 -4.69634e+13 7.70927e+07 -1255.18 3.72944e+13 3.95003e+07 14032.3 GPRESSURE: 140550 3.34269e+13 -2.73279e+08 2108.49 -4.69634e+13 7.70927e+07 -1246.61 3.72944e+13 3.95004e+07 14002.8 PRESSAVG: 140550 3.34269e+13 -2.73279e+08 2320.79 -4.69634e+13 7.70917e+07 -1299.74 3.72944e+13 3.94993e+07 14143.1 GPRESSAVG: 140550 3.34269e+13 -2.73279e+08 2315.71 -4.69634e+13 7.70917e+07 -1300.73 3.72944e+13 3.94993e+07 14145 ENERGY: 140550 7187.0377 12989.2796 5831.0030 104.3835 -31437.3259 99999999.9999 0.0000 0.0000 8433.8628 99999999.9999 301.1290 99999999.9999 99999999.9999 299.8002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140600 3.34269e+13 -2.7328e+08 2421.8 -4.69634e+13 7.70918e+07 -1332 3.72944e+13 3.95013e+07 12526.4 GPRESSURE: 140600 3.34269e+13 -2.7328e+08 2439.37 -4.69634e+13 7.70918e+07 -1350.96 3.72944e+13 3.95014e+07 12493.9 PRESSAVG: 140600 3.34269e+13 -2.73279e+08 1943.84 -4.69634e+13 7.70914e+07 -1238.58 3.72944e+13 3.94996e+07 14352.8 GPRESSAVG: 140600 3.34269e+13 -2.73279e+08 1943.91 -4.69634e+13 7.70914e+07 -1240.3 3.72944e+13 3.94996e+07 14342.8 ENERGY: 140600 7236.8853 12962.9776 5803.9105 97.0464 -31437.9296 99999999.9999 0.0000 0.0000 8343.5652 99999999.9999 297.9050 99999999.9999 99999999.9999 298.9848 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140650 3.34269e+13 -2.73279e+08 1473.24 -4.69634e+13 7.70909e+07 -1196.56 3.72944e+13 3.95e+07 15846.9 GPRESSURE: 140650 3.34269e+13 -2.73279e+08 1462.27 -4.69634e+13 7.70909e+07 -1265.64 3.72944e+13 3.95e+07 15849.4 PRESSAVG: 140650 3.34269e+13 -2.73279e+08 1723.83 -4.69634e+13 7.70913e+07 -1449.2 3.72944e+13 3.94995e+07 14266.3 GPRESSAVG: 140650 3.34269e+13 -2.73279e+08 1722.32 -4.69634e+13 7.70913e+07 -1446.31 3.72944e+13 3.94995e+07 14261.7 ENERGY: 140650 7232.6273 13013.2634 5778.6743 86.3632 -31453.2444 99999999.9999 0.0000 0.0000 8327.5783 99999999.9999 297.3342 99999999.9999 99999999.9999 298.6863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140700 3.34269e+13 -2.73279e+08 2145.55 -4.69634e+13 7.70913e+07 -377.886 3.72944e+13 3.94992e+07 15066.8 GPRESSURE: 140700 3.34269e+13 -2.73279e+08 2095.8 -4.69634e+13 7.70913e+07 -399.679 3.72944e+13 3.94992e+07 15093 PRESSAVG: 140700 3.34269e+13 -2.73278e+08 1900.99 -4.69634e+13 7.70916e+07 -1026.17 3.72944e+13 3.94987e+07 14393.3 GPRESSAVG: 140700 3.34269e+13 -2.73278e+08 1903.07 -4.69634e+13 7.70916e+07 -1032.99 3.72944e+13 3.94987e+07 14390.2 ENERGY: 140700 7138.6258 13039.2262 5815.3884 88.1012 -31447.5265 99999999.9999 0.0000 0.0000 8378.5565 99999999.9999 299.1544 99999999.9999 99999999.9999 299.3482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140750 3.34269e+13 -2.73278e+08 1564.4 -4.69634e+13 7.70907e+07 -468.769 3.72944e+13 3.94999e+07 14266.2 GPRESSURE: 140750 3.34269e+13 -2.73278e+08 1552.97 -4.69634e+13 7.70907e+07 -415.08 3.72944e+13 3.94999e+07 14285.7 PRESSAVG: 140750 3.34269e+13 -2.73279e+08 1916.38 -4.69634e+13 7.70915e+07 -983.413 3.72944e+13 3.94998e+07 14462.8 GPRESSAVG: 140750 3.34269e+13 -2.73279e+08 1922.02 -4.69634e+13 7.70915e+07 -981.353 3.72944e+13 3.94998e+07 14459.8 ENERGY: 140750 7199.1920 13024.3906 5853.7707 83.9828 -31466.5837 99999999.9999 0.0000 0.0000 8360.3361 99999999.9999 298.5038 99999999.9999 99999999.9999 298.7392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140800 3.34269e+13 -2.73278e+08 1491.86 -4.69634e+13 7.7091e+07 -1039.79 3.72944e+13 3.94978e+07 14858.8 GPRESSURE: 140800 3.34269e+13 -2.73278e+08 1453.84 -4.69634e+13 7.7091e+07 -1070.67 3.72944e+13 3.94978e+07 14848.7 PRESSAVG: 140800 3.34269e+13 -2.73278e+08 2019.01 -4.69634e+13 7.70917e+07 -1480.29 3.72944e+13 3.94992e+07 14203.2 GPRESSAVG: 140800 3.34269e+13 -2.73278e+08 2015.43 -4.69634e+13 7.70917e+07 -1480.13 3.72944e+13 3.94992e+07 14201.2 ENERGY: 140800 7196.9740 12986.2170 5836.8418 91.3641 -31480.1366 99999999.9999 0.0000 0.0000 8353.3674 99999999.9999 298.2550 99999999.9999 99999999.9999 299.0787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140850 3.34269e+13 -2.73279e+08 1695.84 -4.69634e+13 7.70917e+07 -921.487 3.72944e+13 3.94978e+07 14532.4 GPRESSURE: 140850 3.34269e+13 -2.73279e+08 1738.55 -4.69634e+13 7.70917e+07 -881.81 3.72944e+13 3.94978e+07 14532.7 PRESSAVG: 140850 3.34269e+13 -2.73279e+08 1840.72 -4.69634e+13 7.70918e+07 -1358.75 3.72944e+13 3.94995e+07 14115.5 GPRESSAVG: 140850 3.34269e+13 -2.73279e+08 1846.84 -4.69634e+13 7.70918e+07 -1357.75 3.72944e+13 3.94995e+07 14109.6 ENERGY: 140850 7183.1337 12958.4868 5798.7324 92.7293 -31458.2772 99999999.9999 0.0000 0.0000 8415.7392 99999999.9999 300.4819 99999999.9999 99999999.9999 298.9135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140900 3.34269e+13 -2.73279e+08 1852.94 -4.69634e+13 7.70912e+07 -1567.26 3.72944e+13 3.94981e+07 14661.3 GPRESSURE: 140900 3.34269e+13 -2.73279e+08 1805.36 -4.69634e+13 7.70912e+07 -1559.05 3.72944e+13 3.94981e+07 14716.1 PRESSAVG: 140900 3.34269e+13 -2.73279e+08 1824.72 -4.69634e+13 7.70915e+07 -1051.6 3.72944e+13 3.94989e+07 14475.8 GPRESSAVG: 140900 3.34269e+13 -2.73279e+08 1822.16 -4.69634e+13 7.70915e+07 -1051.31 3.72944e+13 3.94989e+07 14472.6 ENERGY: 140900 7226.8695 13019.8746 5865.4638 81.5240 -31451.4701 99999999.9999 0.0000 0.0000 8320.4314 99999999.9999 297.0790 99999999.9999 99999999.9999 297.7990 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 140950 3.34269e+13 -2.73279e+08 1932.98 -4.69634e+13 7.7092e+07 -1884.21 3.72944e+13 3.95008e+07 15428 GPRESSURE: 140950 3.34269e+13 -2.73279e+08 1916.26 -4.69634e+13 7.70919e+07 -1853.32 3.72944e+13 3.95007e+07 15451.5 PRESSAVG: 140950 3.34269e+13 -2.73279e+08 1953.53 -4.69634e+13 7.70913e+07 -1544.85 3.72944e+13 3.94995e+07 14221.8 GPRESSAVG: 140950 3.34269e+13 -2.73279e+08 1956.63 -4.69634e+13 7.70913e+07 -1543.77 3.72944e+13 3.94994e+07 14221.2 ENERGY: 140950 7194.7923 13128.5110 5849.8111 81.8467 -31515.4506 99999999.9999 0.0000 0.0000 8211.1390 99999999.9999 293.1768 99999999.9999 99999999.9999 298.1625 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141000 3.34269e+13 -2.73279e+08 2637.79 -4.69634e+13 7.70922e+07 -1668.71 3.72944e+13 3.94986e+07 13122.2 GPRESSURE: 141000 3.34269e+13 -2.73279e+08 2651.31 -4.69634e+13 7.70922e+07 -1682.92 3.72944e+13 3.94987e+07 13131.2 PRESSAVG: 141000 3.34269e+13 -2.73279e+08 1909.03 -4.69634e+13 7.70912e+07 -1516.36 3.72944e+13 3.94995e+07 14617.2 GPRESSAVG: 141000 3.34269e+13 -2.73279e+08 1908.32 -4.69634e+13 7.70911e+07 -1514.88 3.72944e+13 3.94995e+07 14609.3 TIMING: 141000 CPU: 4739.03, 0.033706/step Wall: 4739.03, 0.033706/step, 1.02991 hours remaining, 71645 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141000 7117.1973 13006.8942 5842.9566 95.7313 -31511.6804 99999999.9999 0.0000 0.0000 8380.3294 99999999.9999 299.2177 99999999.9999 99999999.9999 297.9255 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141050 3.34269e+13 -2.73279e+08 1758.68 -4.69634e+13 7.70924e+07 -1085.64 3.72944e+13 3.95002e+07 14424.4 GPRESSURE: 141050 3.34269e+13 -2.73279e+08 1687.65 -4.69634e+13 7.70924e+07 -1041.23 3.72944e+13 3.95002e+07 14532.2 PRESSAVG: 141050 3.34269e+13 -2.73279e+08 2097.73 -4.69634e+13 7.70915e+07 -1007.42 3.72944e+13 3.94995e+07 13883.5 GPRESSAVG: 141050 3.34269e+13 -2.73279e+08 2097.32 -4.69634e+13 7.70915e+07 -1006.38 3.72944e+13 3.94995e+07 13880.2 ENERGY: 141050 7198.0270 13017.0009 5850.8199 89.1630 -31495.7359 99999999.9999 0.0000 0.0000 8325.0897 99999999.9999 297.2453 99999999.9999 99999999.9999 299.6138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141100 3.34269e+13 -2.73279e+08 2453.39 -4.69634e+13 7.70912e+07 -1079.94 3.72944e+13 3.94982e+07 14248.9 GPRESSURE: 141100 3.34269e+13 -2.73279e+08 2438.75 -4.69634e+13 7.70911e+07 -1055.39 3.72944e+13 3.94982e+07 14278.5 PRESSAVG: 141100 3.34269e+13 -2.73279e+08 1744.27 -4.69634e+13 7.70915e+07 -1366.7 3.72944e+13 3.94992e+07 14066.4 GPRESSAVG: 141100 3.34269e+13 -2.73279e+08 1742.6 -4.69634e+13 7.70915e+07 -1368.64 3.72944e+13 3.94992e+07 14062.5 ENERGY: 141100 7181.2859 12979.7768 5832.4240 89.5085 -31471.4130 99999999.9999 0.0000 0.0000 8396.0997 99999999.9999 299.7807 99999999.9999 99999999.9999 298.1296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141150 3.34269e+13 -2.73279e+08 1881.47 -4.69634e+13 7.70916e+07 -993.697 3.72944e+13 3.94982e+07 13916.7 GPRESSURE: 141150 3.34269e+13 -2.73279e+08 1906.94 -4.69634e+13 7.70916e+07 -982.817 3.72944e+13 3.94982e+07 14004.2 PRESSAVG: 141150 3.34269e+13 -2.73279e+08 2182.75 -4.69634e+13 7.70915e+07 -1310.53 3.72944e+13 3.9499e+07 14319 GPRESSAVG: 141150 3.34269e+13 -2.73279e+08 2187.85 -4.69634e+13 7.70915e+07 -1310.78 3.72944e+13 3.9499e+07 14317.6 ENERGY: 141150 7201.0968 13057.3335 5835.0353 81.6465 -31492.5884 99999999.9999 0.0000 0.0000 8400.2898 99999999.9999 299.9303 99999999.9999 99999999.9999 299.1252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141200 3.34269e+13 -2.73279e+08 1839.83 -4.69634e+13 7.70918e+07 -441.404 3.72944e+13 3.9499e+07 14422 GPRESSURE: 141200 3.34269e+13 -2.73279e+08 1784.49 -4.69634e+13 7.70918e+07 -523.55 3.72944e+13 3.94989e+07 14409.5 PRESSAVG: 141200 3.34269e+13 -2.73279e+08 1704.18 -4.69634e+13 7.70916e+07 -951.76 3.72944e+13 3.94988e+07 14578.7 GPRESSAVG: 141200 3.34269e+13 -2.73279e+08 1700.76 -4.69634e+13 7.70916e+07 -955.256 3.72944e+13 3.94988e+07 14574.4 ENERGY: 141200 7225.5186 13017.2297 5814.3736 84.5766 -31467.7722 99999999.9999 0.0000 0.0000 8392.7005 99999999.9999 299.6594 99999999.9999 99999999.9999 300.0154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141250 3.34269e+13 -2.73278e+08 1979.95 -4.69634e+13 7.70911e+07 -2198.41 3.72944e+13 3.94983e+07 15725.1 GPRESSURE: 141250 3.34269e+13 -2.73278e+08 1933.88 -4.69634e+13 7.70911e+07 -2138.69 3.72944e+13 3.94983e+07 15712.5 PRESSAVG: 141250 3.34269e+13 -2.73279e+08 1735 -4.69634e+13 7.70913e+07 -1624.4 3.72944e+13 3.94989e+07 14163.9 GPRESSAVG: 141250 3.34269e+13 -2.73279e+08 1730.39 -4.69634e+13 7.70913e+07 -1617.19 3.72944e+13 3.94989e+07 14161.3 ENERGY: 141250 7188.2186 13074.2532 5808.3498 99.0059 -31477.8794 99999999.9999 0.0000 0.0000 8408.0724 99999999.9999 300.2082 99999999.9999 99999999.9999 300.7946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141300 3.34269e+13 -2.73278e+08 1759.04 -4.69634e+13 7.70912e+07 -1627.05 3.72944e+13 3.94991e+07 12993.3 GPRESSURE: 141300 3.34269e+13 -2.73278e+08 1803.42 -4.69634e+13 7.70912e+07 -1633.25 3.72944e+13 3.94992e+07 13006.8 PRESSAVG: 141300 3.34269e+13 -2.73278e+08 1713.81 -4.69634e+13 7.70911e+07 -1555.97 3.72944e+13 3.94991e+07 14289.1 GPRESSAVG: 141300 3.34269e+13 -2.73278e+08 1720.27 -4.69634e+13 7.70911e+07 -1555.65 3.72944e+13 3.94991e+07 14285.1 ENERGY: 141300 7200.8332 13049.7043 5829.2612 81.1648 -31493.6777 99999999.9999 0.0000 0.0000 8360.9985 99999999.9999 298.5274 99999999.9999 99999999.9999 300.7243 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141350 3.34269e+13 -2.73278e+08 2480.87 -4.69634e+13 7.70916e+07 -263.786 3.72944e+13 3.94999e+07 14736.4 GPRESSURE: 141350 3.34269e+13 -2.73278e+08 2517.61 -4.69634e+13 7.70916e+07 -296.906 3.72944e+13 3.94999e+07 14760.9 PRESSAVG: 141350 3.34269e+13 -2.73278e+08 2265.98 -4.69634e+13 7.70915e+07 -1107.9 3.72944e+13 3.94995e+07 14167.4 GPRESSAVG: 141350 3.34269e+13 -2.73278e+08 2257.87 -4.69634e+13 7.70915e+07 -1103.7 3.72944e+13 3.94995e+07 14165.4 ENERGY: 141350 7202.1960 13004.2475 5878.7891 89.4966 -31458.8652 99999999.9999 0.0000 0.0000 8395.3804 99999999.9999 299.7550 99999999.9999 99999999.9999 299.4921 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141400 3.34269e+13 -2.73279e+08 1584.56 -4.69634e+13 7.7092e+07 -1426.22 3.72944e+13 3.94989e+07 14688.5 GPRESSURE: 141400 3.34269e+13 -2.73279e+08 1553.37 -4.69634e+13 7.70919e+07 -1417 3.72944e+13 3.9499e+07 14705.3 PRESSAVG: 141400 3.34269e+13 -2.73279e+08 2041.34 -4.69634e+13 7.70913e+07 -1198.38 3.72944e+13 3.94994e+07 14416.4 GPRESSAVG: 141400 3.34269e+13 -2.73279e+08 2046.41 -4.69634e+13 7.70913e+07 -1201.47 3.72944e+13 3.94994e+07 14412.6 ENERGY: 141400 7189.3423 13039.0987 5833.5821 84.6037 -31484.2387 99999999.9999 0.0000 0.0000 8493.0961 99999999.9999 303.2440 99999999.9999 99999999.9999 302.0501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141450 3.34269e+13 -2.73279e+08 1877.87 -4.69634e+13 7.70922e+07 -1313.35 3.72944e+13 3.94991e+07 14325 GPRESSURE: 141450 3.34269e+13 -2.73279e+08 1921.12 -4.69634e+13 7.70922e+07 -1320.78 3.72944e+13 3.94991e+07 14373 PRESSAVG: 141450 3.34269e+13 -2.73279e+08 1741.25 -4.69634e+13 7.70918e+07 -1125.62 3.72944e+13 3.94996e+07 14291.6 GPRESSAVG: 141450 3.34269e+13 -2.73279e+08 1740.02 -4.69634e+13 7.70918e+07 -1123.2 3.72944e+13 3.94996e+07 14289.5 ENERGY: 141450 7208.6597 13070.6653 5836.2071 88.5299 -31456.4007 99999999.9999 0.0000 0.0000 8495.3809 99999999.9999 303.3255 99999999.9999 99999999.9999 300.9783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141500 3.34269e+13 -2.73278e+08 1572.54 -4.69634e+13 7.70914e+07 -2044.55 3.72944e+13 3.94994e+07 14717.5 GPRESSURE: 141500 3.34269e+13 -2.73278e+08 1578.14 -4.69634e+13 7.70914e+07 -2041.83 3.72944e+13 3.94994e+07 14729.3 PRESSAVG: 141500 3.34269e+13 -2.73279e+08 1712.6 -4.69634e+13 7.70914e+07 -1550.03 3.72944e+13 3.94993e+07 14052.7 GPRESSAVG: 141500 3.34269e+13 -2.73279e+08 1714.83 -4.69634e+13 7.70914e+07 -1551.66 3.72944e+13 3.94993e+07 14047.7 TIMING: 141500 CPU: 4759.9, 0.0417347/step Wall: 4759.9, 0.0417347/step, 1.26943 hours remaining, 71523 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141500 7191.6553 13006.2831 5828.6803 80.1992 -31435.0732 99999999.9999 0.0000 0.0000 8533.6328 99999999.9999 304.6913 99999999.9999 99999999.9999 301.6665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141550 3.34269e+13 -2.73279e+08 2538.01 -4.69634e+13 7.70926e+07 -2179.76 3.72944e+13 3.94981e+07 14533.2 GPRESSURE: 141550 3.34269e+13 -2.73279e+08 2503.84 -4.69634e+13 7.70927e+07 -2175.9 3.72944e+13 3.94981e+07 14466.2 PRESSAVG: 141550 3.34269e+13 -2.73279e+08 1667.4 -4.69634e+13 7.70916e+07 -1570.23 3.72944e+13 3.94992e+07 14521 GPRESSAVG: 141550 3.34269e+13 -2.73279e+08 1659.83 -4.69634e+13 7.70916e+07 -1570.95 3.72944e+13 3.94992e+07 14516.7 ENERGY: 141550 7204.3912 13049.0531 5811.9438 97.5158 -31438.5084 99999999.9999 0.0000 0.0000 8543.8127 99999999.9999 305.0548 99999999.9999 99999999.9999 302.0141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141600 3.34269e+13 -2.73279e+08 1427.23 -4.69634e+13 7.7091e+07 -664.413 3.72944e+13 3.94992e+07 13826 GPRESSURE: 141600 3.34269e+13 -2.73279e+08 1442.18 -4.69634e+13 7.7091e+07 -622.522 3.72944e+13 3.94992e+07 13800.2 PRESSAVG: 141600 3.34269e+13 -2.73279e+08 2120.41 -4.69634e+13 7.70913e+07 -1334.57 3.72944e+13 3.94995e+07 14223.8 GPRESSAVG: 141600 3.34269e+13 -2.73279e+08 2125.18 -4.69634e+13 7.70913e+07 -1332.17 3.72944e+13 3.94995e+07 14221.7 ENERGY: 141600 7200.7776 13133.2420 5854.6336 85.3435 -31444.0177 99999999.9999 0.0000 0.0000 8493.9691 99999999.9999 303.2751 99999999.9999 99999999.9999 303.0538 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141650 3.34269e+13 -2.73279e+08 1348.02 -4.69634e+13 7.70909e+07 -802.956 3.72944e+13 3.95008e+07 15138.7 GPRESSURE: 141650 3.34269e+13 -2.73279e+08 1379.56 -4.69634e+13 7.70908e+07 -853.869 3.72944e+13 3.95007e+07 15190.4 PRESSAVG: 141650 3.34269e+13 -2.73279e+08 1836.8 -4.69634e+13 7.70916e+07 -1291.22 3.72944e+13 3.94998e+07 14602.9 GPRESSAVG: 141650 3.34269e+13 -2.73279e+08 1834.79 -4.69634e+13 7.70916e+07 -1293.53 3.72944e+13 3.94998e+07 14601.7 ENERGY: 141650 7222.2685 13060.3636 5788.2309 93.0349 -31435.5801 99999999.9999 0.0000 0.0000 8552.8328 99999999.9999 305.3768 99999999.9999 99999999.9999 303.0022 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141700 3.34269e+13 -2.73279e+08 1435.51 -4.69634e+13 7.7091e+07 -946.919 3.72944e+13 3.94988e+07 14309.9 GPRESSURE: 141700 3.34269e+13 -2.7328e+08 1454.78 -4.69634e+13 7.70911e+07 -906.81 3.72944e+13 3.94987e+07 14213 PRESSAVG: 141700 3.34269e+13 -2.73279e+08 2060.31 -4.69634e+13 7.70915e+07 -904.287 3.72944e+13 3.94996e+07 14192.7 GPRESSAVG: 141700 3.34269e+13 -2.73279e+08 2063.77 -4.69634e+13 7.70915e+07 -905.807 3.72944e+13 3.94996e+07 14187.1 ENERGY: 141700 7188.7199 13119.6105 5823.0735 88.9513 -31458.5001 99999999.9999 0.0000 0.0000 8468.5443 99999999.9999 302.3673 99999999.9999 99999999.9999 303.6065 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141750 3.34269e+13 -2.73278e+08 2146.19 -4.69634e+13 7.70919e+07 -487.632 3.72944e+13 3.95004e+07 14308.7 GPRESSURE: 141750 3.34269e+13 -2.73278e+08 2203.46 -4.69634e+13 7.70918e+07 -391.177 3.72944e+13 3.95004e+07 14377.3 PRESSAVG: 141750 3.34269e+13 -2.73278e+08 1950.41 -4.69634e+13 7.70919e+07 -1210.43 3.72944e+13 3.94996e+07 14381.5 GPRESSAVG: 141750 3.34269e+13 -2.73278e+08 1943.9 -4.69634e+13 7.70919e+07 -1202.8 3.72944e+13 3.94996e+07 14376.8 ENERGY: 141750 7180.7025 13088.2226 5834.4218 84.3452 -31478.6897 99999999.9999 0.0000 0.0000 8619.9205 99999999.9999 307.7722 99999999.9999 99999999.9999 303.6207 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141800 3.34269e+13 -2.73278e+08 1346.6 -4.69634e+13 7.70921e+07 -1435.93 3.72944e+13 3.94996e+07 13555.4 GPRESSURE: 141800 3.34269e+13 -2.73278e+08 1449.47 -4.69634e+13 7.70921e+07 -1485.11 3.72944e+13 3.94994e+07 13552.9 PRESSAVG: 141800 3.34269e+13 -2.73279e+08 1969.94 -4.69634e+13 7.70917e+07 -1168.53 3.72944e+13 3.94992e+07 14103.7 GPRESSAVG: 141800 3.34269e+13 -2.73279e+08 1972.77 -4.69634e+13 7.70917e+07 -1172.09 3.72944e+13 3.94992e+07 14100.7 ENERGY: 141800 7231.7397 13043.5311 5893.7670 85.9953 -31476.6826 99999999.9999 0.0000 0.0000 8597.1988 99999999.9999 306.9609 99999999.9999 99999999.9999 303.8374 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141850 3.34269e+13 -2.73278e+08 1390.02 -4.69634e+13 7.70926e+07 -1180.31 3.72944e+13 3.94998e+07 13738.5 GPRESSURE: 141850 3.34269e+13 -2.73278e+08 1454.92 -4.69634e+13 7.70926e+07 -1219.44 3.72944e+13 3.94998e+07 13714.7 PRESSAVG: 141850 3.34269e+13 -2.73279e+08 1920.2 -4.69634e+13 7.70916e+07 -1474.17 3.72944e+13 3.94993e+07 14045.2 GPRESSAVG: 141850 3.34269e+13 -2.73279e+08 1922.92 -4.69634e+13 7.70916e+07 -1471.88 3.72944e+13 3.94993e+07 14043.2 ENERGY: 141850 7181.7570 13132.3538 5853.7592 91.8791 -31444.8539 99999999.9999 0.0000 0.0000 8491.4190 99999999.9999 303.1841 99999999.9999 99999999.9999 304.1903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141900 3.34269e+13 -2.73278e+08 2522.72 -4.69634e+13 7.70904e+07 -1839.13 3.72944e+13 3.95001e+07 14903.9 GPRESSURE: 141900 3.34269e+13 -2.73278e+08 2547.15 -4.69634e+13 7.70905e+07 -1817.47 3.72944e+13 3.95003e+07 14855.9 PRESSAVG: 141900 3.34269e+13 -2.73278e+08 2082.05 -4.69634e+13 7.70918e+07 -1527.05 3.72944e+13 3.94996e+07 14376.9 GPRESSAVG: 141900 3.34269e+13 -2.73278e+08 2083.39 -4.69634e+13 7.70918e+07 -1526.26 3.72944e+13 3.94996e+07 14370.3 ENERGY: 141900 7197.2768 13090.4702 5869.6426 96.6514 -31480.9538 99999999.9999 0.0000 0.0000 8464.1834 99999999.9999 302.2116 99999999.9999 99999999.9999 303.1044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 141950 3.34269e+13 -2.73278e+08 968.665 -4.69634e+13 7.70911e+07 -1174.11 3.72944e+13 3.95003e+07 14812.1 GPRESSURE: 141950 3.34269e+13 -2.73278e+08 1002.33 -4.69634e+13 7.70911e+07 -1178.27 3.72944e+13 3.95003e+07 14820.4 PRESSAVG: 141950 3.34269e+13 -2.73279e+08 1626.58 -4.69634e+13 7.70914e+07 -1352.36 3.72944e+13 3.94994e+07 14249.1 GPRESSAVG: 141950 3.34269e+13 -2.73279e+08 1619.96 -4.69634e+13 7.70914e+07 -1350.16 3.72944e+13 3.94994e+07 14251.9 ENERGY: 141950 7203.5956 13137.3194 5847.8658 98.7456 -31459.8639 99999999.9999 0.0000 0.0000 8424.8500 99999999.9999 300.8072 99999999.9999 99999999.9999 302.5927 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142000 3.34269e+13 -2.73279e+08 1949.36 -4.69634e+13 7.70899e+07 -1568.45 3.72944e+13 3.94989e+07 13702 GPRESSURE: 142000 3.34269e+13 -2.73279e+08 1906.98 -4.69634e+13 7.70899e+07 -1588.52 3.72944e+13 3.9499e+07 13726.7 PRESSAVG: 142000 3.34269e+13 -2.73278e+08 1657.22 -4.69634e+13 7.70913e+07 -1219.4 3.72944e+13 3.94998e+07 14333.9 GPRESSAVG: 142000 3.34269e+13 -2.73278e+08 1660.33 -4.69634e+13 7.70913e+07 -1221.46 3.72944e+13 3.94998e+07 14329.9 TIMING: 142000 CPU: 4776.77, 0.0337377/step Wall: 4776.77, 0.0337377/step, 1.0215 hours remaining, 71645 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142000 7205.9393 13192.0426 5802.5354 91.2099 -31434.7369 99999999.9999 0.0000 0.0000 8329.8105 99999999.9999 297.4139 99999999.9999 99999999.9999 300.8649 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142050 3.34269e+13 -2.73278e+08 1586.63 -4.69634e+13 7.70927e+07 -632.302 3.72944e+13 3.94996e+07 14718.4 GPRESSURE: 142050 3.34269e+13 -2.73278e+08 1682.27 -4.69634e+13 7.70926e+07 -638.803 3.72944e+13 3.94996e+07 14702.2 PRESSAVG: 142050 3.34269e+13 -2.73278e+08 1827.52 -4.69634e+13 7.70915e+07 -1228.19 3.72944e+13 3.94991e+07 14310 GPRESSAVG: 142050 3.34269e+13 -2.73278e+08 1826.19 -4.69634e+13 7.70915e+07 -1232.68 3.72944e+13 3.94991e+07 14305.6 ENERGY: 142050 7189.4527 13147.1610 5827.2129 87.8816 -31475.3537 99999999.9999 0.0000 0.0000 8406.2997 99999999.9999 300.1449 99999999.9999 99999999.9999 301.4453 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142100 3.34269e+13 -2.73279e+08 2917.78 -4.69634e+13 7.70923e+07 -1469.13 3.72944e+13 3.95012e+07 13983.6 GPRESSURE: 142100 3.34269e+13 -2.73279e+08 2883.03 -4.69634e+13 7.70923e+07 -1486.02 3.72944e+13 3.95011e+07 14020 PRESSAVG: 142100 3.34269e+13 -2.73279e+08 2067.88 -4.69634e+13 7.70918e+07 -1264.97 3.72944e+13 3.94998e+07 14617.8 GPRESSAVG: 142100 3.34269e+13 -2.73279e+08 2069.46 -4.69634e+13 7.70918e+07 -1268.17 3.72944e+13 3.94998e+07 14614.9 ENERGY: 142100 7261.6659 13081.8487 5833.7424 85.8326 -31457.0615 99999999.9999 0.0000 0.0000 8411.7337 99999999.9999 300.3389 99999999.9999 99999999.9999 301.5950 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142150 3.34269e+13 -2.73278e+08 1790.02 -4.69634e+13 7.70916e+07 -1152.77 3.72944e+13 3.94989e+07 15085.4 GPRESSURE: 142150 3.34269e+13 -2.73278e+08 1794.88 -4.69634e+13 7.70916e+07 -1194.67 3.72944e+13 3.94989e+07 15079.5 PRESSAVG: 142150 3.34269e+13 -2.73279e+08 1999.93 -4.69634e+13 7.70916e+07 -1373.15 3.72944e+13 3.94989e+07 14056.7 GPRESSAVG: 142150 3.34269e+13 -2.73279e+08 2000.07 -4.69634e+13 7.70916e+07 -1372.57 3.72944e+13 3.94989e+07 14049.6 ENERGY: 142150 7216.6232 13108.8047 5835.4069 88.9900 -31487.2508 99999999.9999 0.0000 0.0000 8351.8029 99999999.9999 298.1991 99999999.9999 99999999.9999 300.9816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142200 3.34269e+13 -2.73279e+08 1625.52 -4.69634e+13 7.70914e+07 -528.141 3.72944e+13 3.94995e+07 13567.4 GPRESSURE: 142200 3.34269e+13 -2.73279e+08 1722.3 -4.69634e+13 7.70913e+07 -576.384 3.72944e+13 3.94994e+07 13586.9 PRESSAVG: 142200 3.34269e+13 -2.73279e+08 1790.96 -4.69634e+13 7.70917e+07 -1061.62 3.72944e+13 3.94994e+07 14473.4 GPRESSAVG: 142200 3.34269e+13 -2.73279e+08 1793.81 -4.69634e+13 7.70917e+07 -1059.73 3.72944e+13 3.94994e+07 14469.8 ENERGY: 142200 7189.8759 13012.2305 5866.4347 88.0498 -31492.4938 99999999.9999 0.0000 0.0000 8459.2760 99999999.9999 302.0364 99999999.9999 99999999.9999 301.1382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142250 3.34269e+13 -2.73279e+08 1374.3 -4.69634e+13 7.70917e+07 -967.734 3.72944e+13 3.94992e+07 15145.5 GPRESSURE: 142250 3.34269e+13 -2.73279e+08 1332.53 -4.69634e+13 7.70916e+07 -950.735 3.72944e+13 3.94992e+07 15113.7 PRESSAVG: 142250 3.34269e+13 -2.73279e+08 1329.26 -4.69634e+13 7.70912e+07 -1105.92 3.72944e+13 3.94996e+07 14183.3 GPRESSAVG: 142250 3.34269e+13 -2.73279e+08 1326.18 -4.69634e+13 7.70912e+07 -1110.64 3.72944e+13 3.94996e+07 14183 ENERGY: 142250 7218.2384 13016.8728 5858.5063 87.6416 -31475.6987 99999999.9999 0.0000 0.0000 8500.7333 99999999.9999 303.5166 99999999.9999 99999999.9999 302.2380 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142300 3.34269e+13 -2.73279e+08 2290.58 -4.69634e+13 7.70919e+07 -1494.13 3.72944e+13 3.94995e+07 14410.9 GPRESSURE: 142300 3.34269e+13 -2.73279e+08 2200.54 -4.69634e+13 7.70918e+07 -1481.54 3.72944e+13 3.94996e+07 14388.5 PRESSAVG: 142300 3.34269e+13 -2.73279e+08 2003.38 -4.69634e+13 7.70918e+07 -1531.66 3.72944e+13 3.94991e+07 14490.2 GPRESSAVG: 142300 3.34269e+13 -2.73279e+08 1999.9 -4.69634e+13 7.70918e+07 -1529.03 3.72944e+13 3.94991e+07 14482 ENERGY: 142300 7220.2715 13077.5633 5883.8855 93.0142 -31469.1669 99999999.9999 0.0000 0.0000 8464.4827 99999999.9999 302.2223 99999999.9999 99999999.9999 302.4837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142350 3.34269e+13 -2.73279e+08 1261.9 -4.69634e+13 7.70913e+07 -534.626 3.72944e+13 3.94986e+07 14200.1 GPRESSURE: 142350 3.34269e+13 -2.73279e+08 1301.09 -4.69634e+13 7.70912e+07 -555.278 3.72944e+13 3.94986e+07 14251 PRESSAVG: 142350 3.34269e+13 -2.73279e+08 1947.35 -4.69634e+13 7.70917e+07 -967.629 3.72944e+13 3.94996e+07 14327.7 GPRESSAVG: 142350 3.34269e+13 -2.73279e+08 1951.38 -4.69634e+13 7.70917e+07 -967.713 3.72944e+13 3.94996e+07 14329.7 ENERGY: 142350 7255.8500 13058.2337 5866.3427 94.3016 -31471.3713 99999999.9999 0.0000 0.0000 8457.3405 99999999.9999 301.9673 99999999.9999 99999999.9999 302.6960 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142400 3.34269e+13 -2.73278e+08 2604.59 -4.69634e+13 7.70914e+07 -2354.3 3.72944e+13 3.94978e+07 15711.1 GPRESSURE: 142400 3.34269e+13 -2.73278e+08 2574.86 -4.69634e+13 7.70914e+07 -2238.31 3.72944e+13 3.94977e+07 15720 PRESSAVG: 142400 3.34269e+13 -2.73279e+08 2092.82 -4.69634e+13 7.70914e+07 -1280.75 3.72944e+13 3.94986e+07 14205.7 GPRESSAVG: 142400 3.34269e+13 -2.73279e+08 2091.64 -4.69634e+13 7.70914e+07 -1277.26 3.72944e+13 3.94986e+07 14201.6 ENERGY: 142400 7175.8499 13082.8168 5879.1540 86.1102 -31498.3356 99999999.9999 0.0000 0.0000 8580.8180 99999999.9999 306.3760 99999999.9999 99999999.9999 301.9945 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142450 3.34269e+13 -2.73279e+08 1660.52 -4.69634e+13 7.70925e+07 -1041.8 3.72944e+13 3.94996e+07 14092.1 GPRESSURE: 142450 3.34269e+13 -2.73279e+08 1660.2 -4.69634e+13 7.70924e+07 -942.531 3.72944e+13 3.94996e+07 14159.7 PRESSAVG: 142450 3.34269e+13 -2.73278e+08 1908.42 -4.69634e+13 7.70916e+07 -1310.98 3.72944e+13 3.94995e+07 14562.7 GPRESSAVG: 142450 3.34269e+13 -2.73278e+08 1908.69 -4.69634e+13 7.70916e+07 -1314.58 3.72944e+13 3.94995e+07 14556.7 ENERGY: 142450 7239.8671 13176.8683 5789.6589 88.0531 -31458.1712 99999999.9999 0.0000 0.0000 8354.7133 99999999.9999 298.3030 99999999.9999 99999999.9999 301.3327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142500 3.34269e+13 -2.73279e+08 2182.38 -4.69634e+13 7.70909e+07 -1247.47 3.72944e+13 3.94982e+07 14714.9 GPRESSURE: 142500 3.34269e+13 -2.73279e+08 2230.85 -4.69634e+13 7.7091e+07 -1275.43 3.72944e+13 3.94982e+07 14679.3 PRESSAVG: 142500 3.34269e+13 -2.73278e+08 1847.06 -4.69634e+13 7.70915e+07 -1211.43 3.72944e+13 3.94993e+07 13828.5 GPRESSAVG: 142500 3.34269e+13 -2.73278e+08 1847.48 -4.69634e+13 7.70915e+07 -1209.29 3.72944e+13 3.94993e+07 13827.7 TIMING: 142500 CPU: 4793.6, 0.0336684/step Wall: 4793.6, 0.0336684/step, 1.01473 hours remaining, 71588 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142500 7219.1172 13022.5428 5825.0240 90.2612 -31497.1669 99999999.9999 0.0000 0.0000 8472.9895 99999999.9999 302.5261 99999999.9999 99999999.9999 301.1811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142550 3.34269e+13 -2.73278e+08 2106.94 -4.69634e+13 7.70918e+07 -1088.96 3.72944e+13 3.94985e+07 13930.5 GPRESSURE: 142550 3.34269e+13 -2.73278e+08 2144.47 -4.69634e+13 7.70918e+07 -1058.99 3.72944e+13 3.94987e+07 13947.1 PRESSAVG: 142550 3.34269e+13 -2.73278e+08 1962.93 -4.69634e+13 7.70914e+07 -1284.66 3.72944e+13 3.94994e+07 14236.5 GPRESSAVG: 142550 3.34269e+13 -2.73278e+08 1963.04 -4.69634e+13 7.70914e+07 -1281.51 3.72944e+13 3.94994e+07 14231.5 ENERGY: 142550 7193.4469 12923.5749 5855.6351 88.4489 -31491.6279 99999999.9999 0.0000 0.0000 8495.6241 99999999.9999 303.3342 99999999.9999 99999999.9999 301.1317 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142600 3.34269e+13 -2.73279e+08 1449.05 -4.69634e+13 7.70914e+07 -774.307 3.72944e+13 3.94994e+07 15261.3 GPRESSURE: 142600 3.34269e+13 -2.7328e+08 1512.92 -4.69634e+13 7.70914e+07 -836.763 3.72944e+13 3.94995e+07 15239.8 PRESSAVG: 142600 3.34269e+13 -2.73279e+08 1609.93 -4.69634e+13 7.70916e+07 -1124.22 3.72944e+13 3.94992e+07 14789.1 GPRESSAVG: 142600 3.34269e+13 -2.73279e+08 1612.97 -4.69634e+13 7.70916e+07 -1127.67 3.72944e+13 3.94992e+07 14784.4 ENERGY: 142600 7169.2222 13084.5655 5859.9600 100.1037 -31469.1208 99999999.9999 0.0000 0.0000 8363.6395 99999999.9999 298.6217 99999999.9999 99999999.9999 299.8664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142650 3.34269e+13 -2.73278e+08 1847.24 -4.69634e+13 7.70915e+07 -1315.87 3.72944e+13 3.94994e+07 13984 GPRESSURE: 142650 3.34269e+13 -2.73278e+08 1895.69 -4.69634e+13 7.70915e+07 -1292.62 3.72944e+13 3.94994e+07 13954.5 PRESSAVG: 142650 3.34269e+13 -2.73279e+08 2033.78 -4.69634e+13 7.70916e+07 -1036.54 3.72944e+13 3.94995e+07 13824.9 GPRESSAVG: 142650 3.34269e+13 -2.73279e+08 2033.6 -4.69634e+13 7.70916e+07 -1031.62 3.72944e+13 3.94995e+07 13824.6 ENERGY: 142650 7177.5929 12985.4148 5899.9070 96.1060 -31484.1343 99999999.9999 0.0000 0.0000 8426.4362 99999999.9999 300.8639 99999999.9999 99999999.9999 299.4421 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142700 3.34269e+13 -2.73278e+08 2203.83 -4.69634e+13 7.70918e+07 -1853.07 3.72944e+13 3.94997e+07 13820.9 GPRESSURE: 142700 3.34269e+13 -2.73278e+08 2237.01 -4.69634e+13 7.70918e+07 -1884.65 3.72944e+13 3.94997e+07 13777.4 PRESSAVG: 142700 3.34269e+13 -2.73279e+08 1876.39 -4.69634e+13 7.70915e+07 -1510.6 3.72944e+13 3.94994e+07 14251.4 GPRESSAVG: 142700 3.34269e+13 -2.73279e+08 1877.09 -4.69634e+13 7.70915e+07 -1515.15 3.72944e+13 3.94994e+07 14248.6 ENERGY: 142700 7241.5477 13057.2537 5873.3111 90.9629 -31474.1376 99999999.9999 0.0000 0.0000 8406.8875 99999999.9999 300.1659 99999999.9999 99999999.9999 300.4631 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142750 3.34269e+13 -2.73279e+08 1244.78 -4.69634e+13 7.70919e+07 -1330.94 3.72944e+13 3.94993e+07 14358.5 GPRESSURE: 142750 3.34269e+13 -2.73279e+08 1229.03 -4.69634e+13 7.70919e+07 -1291.18 3.72944e+13 3.94993e+07 14384.7 PRESSAVG: 142750 3.34269e+13 -2.73279e+08 1851.05 -4.69634e+13 7.70913e+07 -1284.22 3.72944e+13 3.94995e+07 14685.4 GPRESSAVG: 142750 3.34269e+13 -2.73279e+08 1850.44 -4.69634e+13 7.70913e+07 -1286.65 3.72944e+13 3.94995e+07 14681 ENERGY: 142750 7263.1814 13028.2956 5850.2050 86.0038 -31485.6516 99999999.9999 0.0000 0.0000 8414.9049 99999999.9999 300.4522 99999999.9999 99999999.9999 300.6476 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142800 3.34269e+13 -2.73279e+08 2234.91 -4.69634e+13 7.70914e+07 -1547.92 3.72944e+13 3.95002e+07 14258 GPRESSURE: 142800 3.34269e+13 -2.73279e+08 2166.46 -4.69634e+13 7.70914e+07 -1562.58 3.72944e+13 3.95003e+07 14233.1 PRESSAVG: 142800 3.34269e+13 -2.73278e+08 1809.81 -4.69634e+13 7.70912e+07 -1283.1 3.72944e+13 3.94998e+07 14174.4 GPRESSAVG: 142800 3.34269e+13 -2.73278e+08 1803.09 -4.69634e+13 7.70912e+07 -1278.17 3.72944e+13 3.94998e+07 14173.9 ENERGY: 142800 7222.6582 13196.3181 5838.0178 92.8709 -31463.5479 99999999.9999 0.0000 0.0000 8393.2748 99999999.9999 299.6799 99999999.9999 99999999.9999 300.3421 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142850 3.34269e+13 -2.73278e+08 2633.57 -4.69634e+13 7.70908e+07 -1441.58 3.72944e+13 3.94986e+07 13879.9 GPRESSURE: 142850 3.34269e+13 -2.73278e+08 2621.83 -4.69634e+13 7.70908e+07 -1438.23 3.72944e+13 3.94987e+07 13838.6 PRESSAVG: 142850 3.34269e+13 -2.73279e+08 2068.27 -4.69634e+13 7.70917e+07 -1535.12 3.72944e+13 3.94991e+07 14288.3 GPRESSAVG: 142850 3.34269e+13 -2.73279e+08 2074.5 -4.69634e+13 7.70917e+07 -1537.93 3.72944e+13 3.94991e+07 14281.3 ENERGY: 142850 7208.6828 13159.7925 5841.4723 90.4537 -31506.8818 99999999.9999 0.0000 0.0000 8345.9759 99999999.9999 297.9911 99999999.9999 99999999.9999 299.9834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142900 3.34269e+13 -2.73278e+08 2133.03 -4.69634e+13 7.70911e+07 -514.805 3.72944e+13 3.94998e+07 14338 GPRESSURE: 142900 3.34269e+13 -2.73278e+08 2094.92 -4.69634e+13 7.70911e+07 -537.342 3.72944e+13 3.94998e+07 14327.4 PRESSAVG: 142900 3.34269e+13 -2.73278e+08 1965.28 -4.69634e+13 7.70915e+07 -1381.71 3.72944e+13 3.94998e+07 14301.2 GPRESSAVG: 142900 3.34269e+13 -2.73278e+08 1964.62 -4.69634e+13 7.70915e+07 -1381.96 3.72944e+13 3.94998e+07 14299.3 ENERGY: 142900 7227.1026 13070.5562 5871.2238 94.5260 -31490.9344 99999999.9999 0.0000 0.0000 8339.0310 99999999.9999 297.7431 99999999.9999 99999999.9999 300.8190 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 142950 3.34269e+13 -2.73279e+08 1890.1 -4.69634e+13 7.70907e+07 -1716.39 3.72944e+13 3.94971e+07 15697.1 GPRESSURE: 142950 3.34269e+13 -2.73279e+08 1881.38 -4.69634e+13 7.70907e+07 -1699 3.72944e+13 3.94971e+07 15707.7 PRESSAVG: 142950 3.34269e+13 -2.73279e+08 1993.53 -4.69634e+13 7.70915e+07 -1217.02 3.72944e+13 3.94991e+07 14313 GPRESSAVG: 142950 3.34269e+13 -2.73279e+08 1995.87 -4.69634e+13 7.70915e+07 -1217.84 3.72944e+13 3.94991e+07 14308 ENERGY: 142950 7206.7821 12934.8414 5835.2935 92.1452 -31433.7893 99999999.9999 0.0000 0.0000 8373.8898 99999999.9999 298.9877 99999999.9999 99999999.9999 299.2143 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143000 3.34269e+13 -2.73278e+08 2195.01 -4.69634e+13 7.70917e+07 -1460.36 3.72944e+13 3.94989e+07 14397.1 GPRESSURE: 143000 3.34269e+13 -2.73278e+08 2109.57 -4.69634e+13 7.70917e+07 -1356.8 3.72944e+13 3.94988e+07 14377.4 PRESSAVG: 143000 3.34269e+13 -2.73279e+08 2106.27 -4.69634e+13 7.70913e+07 -1391.15 3.72944e+13 3.94992e+07 14399.6 GPRESSAVG: 143000 3.34269e+13 -2.73279e+08 2104.15 -4.69634e+13 7.70913e+07 -1389.37 3.72944e+13 3.94992e+07 14396.3 TIMING: 143000 CPU: 4810.41, 0.0336067/step Wall: 4810.41, 0.0336067/step, 1.0082 hours remaining, 71688 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143000 7186.5764 12989.1999 5769.3083 92.3702 -31451.9024 99999999.9999 0.0000 0.0000 8482.8635 99999999.9999 302.8786 99999999.9999 99999999.9999 297.7420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143050 3.34269e+13 -2.73279e+08 2315.62 -4.69634e+13 7.70928e+07 -873.282 3.72944e+13 3.95011e+07 12920.1 GPRESSURE: 143050 3.34269e+13 -2.73279e+08 2300.58 -4.69634e+13 7.70928e+07 -952.458 3.72944e+13 3.95011e+07 12900.8 PRESSAVG: 143050 3.34269e+13 -2.73279e+08 1735.51 -4.69634e+13 7.70915e+07 -1368.04 3.72944e+13 3.94999e+07 14259 GPRESSAVG: 143050 3.34269e+13 -2.73279e+08 1734.45 -4.69634e+13 7.70915e+07 -1372.75 3.72944e+13 3.94999e+07 14253 ENERGY: 143050 7160.0351 13073.7232 5825.5207 93.9949 -31459.7702 99999999.9999 0.0000 0.0000 8360.3203 99999999.9999 298.5032 99999999.9999 99999999.9999 300.0422 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143100 3.34269e+13 -2.73277e+08 2055.76 -4.69634e+13 7.7091e+07 -1204.69 3.72944e+13 3.94989e+07 13734 GPRESSURE: 143100 3.34269e+13 -2.73277e+08 2012.98 -4.69634e+13 7.70909e+07 -1158.83 3.72944e+13 3.94989e+07 13791.9 PRESSAVG: 143100 3.34269e+13 -2.73279e+08 2194.41 -4.69634e+13 7.70914e+07 -1387.9 3.72944e+13 3.94995e+07 13974.1 GPRESSAVG: 143100 3.34269e+13 -2.73279e+08 2193.45 -4.69634e+13 7.70914e+07 -1386.88 3.72944e+13 3.94995e+07 13975.2 ENERGY: 143100 7205.4594 12928.8068 5840.6521 84.6580 -31466.7774 99999999.9999 0.0000 0.0000 8503.7248 99999999.9999 303.6235 99999999.9999 99999999.9999 300.4863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143150 3.34269e+13 -2.73278e+08 1856.25 -4.69634e+13 7.70923e+07 -1701.76 3.72944e+13 3.94985e+07 14849.4 GPRESSURE: 143150 3.34269e+13 -2.73278e+08 1841.63 -4.69634e+13 7.70922e+07 -1696.68 3.72944e+13 3.94985e+07 14871.7 PRESSAVG: 143150 3.34269e+13 -2.73278e+08 1725.55 -4.69634e+13 7.70915e+07 -1503.6 3.72944e+13 3.94996e+07 14238.9 GPRESSAVG: 143150 3.34269e+13 -2.73278e+08 1725.72 -4.69634e+13 7.70915e+07 -1501.28 3.72944e+13 3.94996e+07 14235.2 ENERGY: 143150 7199.5047 13019.5169 5831.1642 94.1163 -31444.7111 99999999.9999 0.0000 0.0000 8389.5402 99999999.9999 299.5465 99999999.9999 99999999.9999 299.4388 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143200 3.34269e+13 -2.73279e+08 1528.92 -4.69634e+13 7.70908e+07 -1023.94 3.72944e+13 3.94996e+07 14373.7 GPRESSURE: 143200 3.34269e+13 -2.73279e+08 1583.44 -4.69634e+13 7.70909e+07 -1042.94 3.72944e+13 3.94997e+07 14296.8 PRESSAVG: 143200 3.34269e+13 -2.73279e+08 1967.46 -4.69634e+13 7.70914e+07 -1046.82 3.72944e+13 3.94991e+07 14431.4 GPRESSAVG: 143200 3.34269e+13 -2.73279e+08 1967.01 -4.69634e+13 7.70914e+07 -1048.05 3.72944e+13 3.94991e+07 14424.2 ENERGY: 143200 7239.3084 13033.4262 5828.8191 97.2024 -31447.2650 99999999.9999 0.0000 0.0000 8302.5555 99999999.9999 296.4408 99999999.9999 99999999.9999 299.0492 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143250 3.34269e+13 -2.73279e+08 1752.19 -4.69634e+13 7.70918e+07 -1929.87 3.72944e+13 3.94981e+07 14152.8 GPRESSURE: 143250 3.34269e+13 -2.73279e+08 1708.94 -4.69634e+13 7.70918e+07 -1985.7 3.72944e+13 3.94982e+07 14161.6 PRESSAVG: 143250 3.34269e+13 -2.73279e+08 1875.81 -4.69634e+13 7.70916e+07 -1242.56 3.72944e+13 3.94999e+07 14016.2 GPRESSAVG: 143250 3.34269e+13 -2.73279e+08 1879.1 -4.69634e+13 7.70916e+07 -1245.62 3.72944e+13 3.94999e+07 14011.8 ENERGY: 143250 7164.7817 13005.0957 5874.7762 88.6009 -31462.5627 99999999.9999 0.0000 0.0000 8257.5312 99999999.9999 294.8332 99999999.9999 99999999.9999 297.0536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143300 3.34269e+13 -2.73279e+08 1862.21 -4.69634e+13 7.70918e+07 -1639.77 3.72944e+13 3.94998e+07 14687.5 GPRESSURE: 143300 3.34269e+13 -2.73279e+08 1866.52 -4.69634e+13 7.70917e+07 -1657.28 3.72944e+13 3.94998e+07 14707.4 PRESSAVG: 143300 3.34269e+13 -2.73279e+08 1863.81 -4.69634e+13 7.70914e+07 -1581.76 3.72944e+13 3.94994e+07 14185.9 GPRESSAVG: 143300 3.34269e+13 -2.73279e+08 1857.2 -4.69634e+13 7.70914e+07 -1576.22 3.72944e+13 3.94994e+07 14181.9 ENERGY: 143300 7243.3403 13061.6438 5821.9768 90.0955 -31439.7389 99999999.9999 0.0000 0.0000 8201.8293 99999999.9999 292.8443 99999999.9999 99999999.9999 296.6811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143350 3.34269e+13 -2.73279e+08 2974.56 -4.69634e+13 7.70922e+07 -1094.04 3.72944e+13 3.94987e+07 13949.8 GPRESSURE: 143350 3.34269e+13 -2.73279e+08 3024.7 -4.69634e+13 7.70922e+07 -1089.2 3.72944e+13 3.94988e+07 13937.9 PRESSAVG: 143350 3.34269e+13 -2.73279e+08 1791.01 -4.69634e+13 7.70917e+07 -995.574 3.72944e+13 3.94993e+07 14700.5 GPRESSAVG: 143350 3.34269e+13 -2.73279e+08 1794.05 -4.69634e+13 7.70917e+07 -993.429 3.72944e+13 3.94993e+07 14697 ENERGY: 143350 7154.7165 13024.3850 5792.4293 83.5457 -31454.6088 99999999.9999 0.0000 0.0000 8376.5808 99999999.9999 299.0838 99999999.9999 99999999.9999 297.7595 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143400 3.34269e+13 -2.73279e+08 1937.15 -4.69634e+13 7.70916e+07 -1398 3.72944e+13 3.95002e+07 14472 GPRESSURE: 143400 3.34269e+13 -2.73279e+08 1897.32 -4.69634e+13 7.70916e+07 -1379.62 3.72944e+13 3.95002e+07 14491.9 PRESSAVG: 143400 3.34269e+13 -2.73279e+08 2220.13 -4.69634e+13 7.70917e+07 -1303.97 3.72944e+13 3.94989e+07 14097.8 GPRESSAVG: 143400 3.34269e+13 -2.73279e+08 2222.72 -4.69634e+13 7.70917e+07 -1303.03 3.72944e+13 3.94989e+07 14092.1 ENERGY: 143400 7232.0537 12981.1758 5812.7528 91.7572 -31435.5321 99999999.9999 0.0000 0.0000 8384.7507 99999999.9999 299.3755 99999999.9999 99999999.9999 297.0448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143450 3.34269e+13 -2.73278e+08 1253.61 -4.69634e+13 7.70916e+07 -1148.9 3.72944e+13 3.9498e+07 14625.7 GPRESSURE: 143450 3.34269e+13 -2.73278e+08 1236.14 -4.69634e+13 7.70915e+07 -1056.11 3.72944e+13 3.94979e+07 14642 PRESSAVG: 143450 3.34269e+13 -2.73278e+08 2020.68 -4.69634e+13 7.70913e+07 -1175.91 3.72944e+13 3.94991e+07 14481.4 GPRESSAVG: 143450 3.34269e+13 -2.73278e+08 2018.01 -4.69634e+13 7.70913e+07 -1176.14 3.72944e+13 3.94991e+07 14483.5 ENERGY: 143450 7202.3181 13034.1402 5842.6977 89.5730 -31444.7232 99999999.9999 0.0000 0.0000 8304.3625 99999999.9999 296.5053 99999999.9999 99999999.9999 298.3501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143500 3.34269e+13 -2.73278e+08 1947.24 -4.69634e+13 7.709e+07 -1410.1 3.72944e+13 3.94999e+07 13994 GPRESSURE: 143500 3.34269e+13 -2.73278e+08 1957.13 -4.69634e+13 7.70901e+07 -1386.32 3.72944e+13 3.95e+07 13939.6 PRESSAVG: 143500 3.34269e+13 -2.73278e+08 1643.45 -4.69634e+13 7.70914e+07 -1448.17 3.72944e+13 3.94994e+07 14677.7 GPRESSAVG: 143500 3.34269e+13 -2.73278e+08 1642.76 -4.69634e+13 7.70914e+07 -1446.77 3.72944e+13 3.94994e+07 14669.6 TIMING: 143500 CPU: 4827.22, 0.0336282/step Wall: 4827.22, 0.0336282/step, 1.00418 hours remaining, 71564 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143500 7173.6887 13050.0269 5810.7786 98.7963 -31463.4963 99999999.9999 0.0000 0.0000 8276.6850 99999999.9999 295.5171 99999999.9999 99999999.9999 297.3725 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143550 3.34269e+13 -2.73279e+08 1310.09 -4.69634e+13 7.7091e+07 -984.936 3.72944e+13 3.95005e+07 14497.2 GPRESSURE: 143550 3.34269e+13 -2.73279e+08 1335.77 -4.69634e+13 7.7091e+07 -929.186 3.72944e+13 3.95006e+07 14569.1 PRESSAVG: 143550 3.34269e+13 -2.73279e+08 2017.61 -4.69634e+13 7.70914e+07 -1390 3.72944e+13 3.94996e+07 13546.8 GPRESSAVG: 143550 3.34269e+13 -2.73279e+08 2022.92 -4.69634e+13 7.70914e+07 -1387.99 3.72944e+13 3.94996e+07 13547.9 ENERGY: 143550 7155.2068 12939.6907 5861.3798 89.9082 -31488.9502 99999999.9999 0.0000 0.0000 8338.2729 99999999.9999 297.7160 99999999.9999 99999999.9999 296.3426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143600 3.34269e+13 -2.73278e+08 2637.78 -4.69634e+13 7.70905e+07 -1855.77 3.72944e+13 3.94973e+07 13469.2 GPRESSURE: 143600 3.34269e+13 -2.73278e+08 2662.07 -4.69634e+13 7.70905e+07 -1881.43 3.72944e+13 3.94972e+07 13478.8 PRESSAVG: 143600 3.34269e+13 -2.73279e+08 1857.27 -4.69634e+13 7.7091e+07 -1245.32 3.72944e+13 3.94999e+07 14140.3 GPRESSAVG: 143600 3.34269e+13 -2.73279e+08 1853.33 -4.69634e+13 7.7091e+07 -1249.19 3.72944e+13 3.94999e+07 14134.5 ENERGY: 143600 7218.5233 12964.4105 5818.8640 90.2062 -31448.8863 99999999.9999 0.0000 0.0000 8286.1530 99999999.9999 295.8551 99999999.9999 99999999.9999 296.3190 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143650 3.34269e+13 -2.73279e+08 1848.14 -4.69634e+13 7.70917e+07 -1322.41 3.72944e+13 3.95e+07 13326.9 GPRESSURE: 143650 3.34269e+13 -2.73279e+08 1892.26 -4.69634e+13 7.70917e+07 -1341.34 3.72944e+13 3.95e+07 13286.8 PRESSAVG: 143650 3.34269e+13 -2.73279e+08 1782.38 -4.69634e+13 7.70916e+07 -1353.76 3.72944e+13 3.94995e+07 14275.4 GPRESSAVG: 143650 3.34269e+13 -2.73279e+08 1782.1 -4.69634e+13 7.70916e+07 -1353.72 3.72944e+13 3.94995e+07 14270.9 ENERGY: 143650 7194.8184 12991.7470 5779.6766 92.5688 -31495.1512 99999999.9999 0.0000 0.0000 8327.5605 99999999.9999 297.3336 99999999.9999 99999999.9999 297.5380 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143700 3.34269e+13 -2.73279e+08 1820.56 -4.69634e+13 7.7092e+07 -825.939 3.72944e+13 3.94992e+07 15312.3 GPRESSURE: 143700 3.34269e+13 -2.73279e+08 1827.02 -4.69634e+13 7.7092e+07 -774.886 3.72944e+13 3.94992e+07 15365.3 PRESSAVG: 143700 3.34269e+13 -2.73279e+08 2204.13 -4.69634e+13 7.70922e+07 -1372.5 3.72944e+13 3.94993e+07 14322.6 GPRESSAVG: 143700 3.34269e+13 -2.73279e+08 2211.63 -4.69634e+13 7.70922e+07 -1369.72 3.72944e+13 3.94993e+07 14319.6 ENERGY: 143700 7244.1487 13076.3804 5802.9222 92.8152 -31467.3770 99999999.9999 0.0000 0.0000 8323.2097 99999999.9999 297.1782 99999999.9999 99999999.9999 295.5748 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143750 3.34269e+13 -2.73279e+08 2432.87 -4.69634e+13 7.70915e+07 -1763.21 3.72944e+13 3.94993e+07 14619.3 GPRESSURE: 143750 3.34269e+13 -2.73279e+08 2452.23 -4.69634e+13 7.70914e+07 -1749.36 3.72944e+13 3.94994e+07 14655.3 PRESSAVG: 143750 3.34269e+13 -2.73278e+08 1908.38 -4.69634e+13 7.70915e+07 -1024.52 3.72944e+13 3.94993e+07 14453 GPRESSAVG: 143750 3.34269e+13 -2.73278e+08 1906.08 -4.69634e+13 7.70915e+07 -1020.31 3.72944e+13 3.94992e+07 14453.9 ENERGY: 143750 7162.3922 12963.1771 5809.3462 79.3640 -31493.8267 99999999.9999 0.0000 0.0000 8377.8362 99999999.9999 299.1286 99999999.9999 99999999.9999 296.9945 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143800 3.34269e+13 -2.73279e+08 2001.94 -4.69634e+13 7.70913e+07 -407.427 3.72944e+13 3.94975e+07 13289.8 GPRESSURE: 143800 3.34269e+13 -2.73279e+08 1937.58 -4.69634e+13 7.70913e+07 -439.448 3.72944e+13 3.94975e+07 13239.7 PRESSAVG: 143800 3.34269e+13 -2.73279e+08 1708.53 -4.69634e+13 7.70914e+07 -1244.19 3.72944e+13 3.94991e+07 14056.1 GPRESSAVG: 143800 3.34269e+13 -2.73279e+08 1709.59 -4.69634e+13 7.70914e+07 -1250.42 3.72944e+13 3.94991e+07 14053.3 ENERGY: 143800 7186.8097 13034.6024 5860.1276 98.2547 -31457.6046 99999999.9999 0.0000 0.0000 8131.5074 99999999.9999 290.3335 99999999.9999 99999999.9999 295.5469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143850 3.34269e+13 -2.73279e+08 1521.27 -4.69634e+13 7.70915e+07 -860.152 3.72944e+13 3.95002e+07 14048 GPRESSURE: 143850 3.34269e+13 -2.73279e+08 1456 -4.69634e+13 7.70915e+07 -878.395 3.72944e+13 3.95002e+07 13987.6 PRESSAVG: 143850 3.34269e+13 -2.73279e+08 2092.68 -4.69634e+13 7.70917e+07 -1329.98 3.72944e+13 3.9499e+07 14829.2 GPRESSAVG: 143850 3.34269e+13 -2.73279e+08 2087.99 -4.69634e+13 7.70917e+07 -1330.05 3.72944e+13 3.9499e+07 14819.3 ENERGY: 143850 7195.8794 12943.8227 5824.8643 93.3831 -31445.2679 99999999.9999 0.0000 0.0000 8299.6119 99999999.9999 296.3357 99999999.9999 99999999.9999 295.3252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143900 3.34269e+13 -2.73278e+08 2047.35 -4.69634e+13 7.70905e+07 -1509.85 3.72944e+13 3.94997e+07 13707.9 GPRESSURE: 143900 3.34269e+13 -2.73278e+08 2022.44 -4.69634e+13 7.70905e+07 -1465.95 3.72944e+13 3.94998e+07 13676.6 PRESSAVG: 143900 3.34269e+13 -2.73279e+08 1981.66 -4.69634e+13 7.70916e+07 -1241.92 3.72944e+13 3.94993e+07 14183.7 GPRESSAVG: 143900 3.34269e+13 -2.73279e+08 1981.33 -4.69634e+13 7.70916e+07 -1237.52 3.72944e+13 3.94993e+07 14180.7 ENERGY: 143900 7130.0337 12990.4995 5852.1437 89.7591 -31492.9757 99999999.9999 0.0000 0.0000 8393.2139 99999999.9999 299.6777 99999999.9999 99999999.9999 297.4984 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 143950 3.34269e+13 -2.73278e+08 1667.88 -4.69634e+13 7.70915e+07 -867.539 3.72944e+13 3.94995e+07 15311 GPRESSURE: 143950 3.34269e+13 -2.73278e+08 1679.95 -4.69634e+13 7.70914e+07 -1001.98 3.72944e+13 3.94995e+07 15338.6 PRESSAVG: 143950 3.34269e+13 -2.73279e+08 1706.91 -4.69634e+13 7.70915e+07 -1203.52 3.72944e+13 3.94994e+07 14090.7 GPRESSAVG: 143950 3.34269e+13 -2.73279e+08 1705.21 -4.69634e+13 7.70915e+07 -1207.28 3.72944e+13 3.94994e+07 14091.4 ENERGY: 143950 7175.0379 13062.0473 5791.7915 95.4364 -31473.2221 99999999.9999 0.0000 0.0000 8440.6368 99999999.9999 301.3709 99999999.9999 99999999.9999 299.9544 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144000 3.34269e+13 -2.73278e+08 2418.57 -4.69634e+13 7.70921e+07 -1479.17 3.72944e+13 3.95003e+07 13576.4 GPRESSURE: 144000 3.34269e+13 -2.73278e+08 2425.49 -4.69634e+13 7.7092e+07 -1465.86 3.72944e+13 3.95004e+07 13599.9 PRESSAVG: 144000 3.34269e+13 -2.73278e+08 1830.49 -4.69634e+13 7.70915e+07 -1303.8 3.72944e+13 3.94997e+07 14263 GPRESSAVG: 144000 3.34269e+13 -2.73278e+08 1829.94 -4.69634e+13 7.70915e+07 -1299.47 3.72944e+13 3.94997e+07 14257.7 TIMING: 144000 CPU: 4844.04, 0.0336413/step Wall: 4844.04, 0.0336413/step, 0.999894 hours remaining, 71646 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 7184.5535 13074.5496 5839.7288 97.9361 -31470.7194 99999999.9999 0.0000 0.0000 8342.4960 99999999.9999 297.8668 99999999.9999 99999999.9999 298.1539 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144050 3.34269e+13 -2.73279e+08 2144.39 -4.69634e+13 7.70917e+07 -1302.79 3.72944e+13 3.95002e+07 13000.4 GPRESSURE: 144050 3.34269e+13 -2.73279e+08 2174.07 -4.69634e+13 7.70918e+07 -1297.28 3.72944e+13 3.95003e+07 12954.1 PRESSAVG: 144050 3.34269e+13 -2.73278e+08 2175.79 -4.69634e+13 7.70917e+07 -1373.91 3.72944e+13 3.94997e+07 14325.6 GPRESSAVG: 144050 3.34269e+13 -2.73278e+08 2172.62 -4.69634e+13 7.70917e+07 -1372.66 3.72944e+13 3.94997e+07 14319.7 ENERGY: 144050 7230.6662 12918.2627 5833.6817 93.6026 -31483.8281 99999999.9999 0.0000 0.0000 8474.7963 99999999.9999 302.5906 99999999.9999 99999999.9999 299.9152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144100 3.34269e+13 -2.73277e+08 2652.94 -4.69634e+13 7.70925e+07 -1348.69 3.72944e+13 3.94991e+07 13263.7 GPRESSURE: 144100 3.34269e+13 -2.73277e+08 2749.44 -4.69634e+13 7.70924e+07 -1382 3.72944e+13 3.94992e+07 13310.6 PRESSAVG: 144100 3.34269e+13 -2.73279e+08 1946.97 -4.69634e+13 7.70912e+07 -1261.29 3.72944e+13 3.94993e+07 14245.8 GPRESSAVG: 144100 3.34269e+13 -2.73279e+08 1953.58 -4.69634e+13 7.70912e+07 -1259.66 3.72944e+13 3.94993e+07 14246.8 ENERGY: 144100 7194.5346 13068.8920 5842.5709 88.6028 -31492.1346 99999999.9999 0.0000 0.0000 8375.6803 99999999.9999 299.0517 99999999.9999 99999999.9999 299.7678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144150 3.34269e+13 -2.73278e+08 2266.53 -4.69634e+13 7.70912e+07 -1044.56 3.72944e+13 3.95009e+07 14501 GPRESSURE: 144150 3.34269e+13 -2.73278e+08 2222.18 -4.69634e+13 7.70912e+07 -1097.08 3.72944e+13 3.9501e+07 14518.4 PRESSAVG: 144150 3.34269e+13 -2.73278e+08 1941.54 -4.69634e+13 7.70913e+07 -1139.36 3.72944e+13 3.94994e+07 14508.9 GPRESSAVG: 144150 3.34269e+13 -2.73278e+08 1934.91 -4.69634e+13 7.70913e+07 -1142.29 3.72944e+13 3.94993e+07 14501.1 ENERGY: 144150 7186.9254 13084.5444 5843.1157 95.4792 -31498.9691 99999999.9999 0.0000 0.0000 8452.3732 99999999.9999 301.7900 99999999.9999 99999999.9999 300.1946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144200 3.34269e+13 -2.73279e+08 1671.04 -4.69634e+13 7.70917e+07 -1095.85 3.72944e+13 3.94986e+07 13911.9 GPRESSURE: 144200 3.34269e+13 -2.73278e+08 1673.73 -4.69634e+13 7.70917e+07 -1079.98 3.72944e+13 3.94986e+07 13969.4 PRESSAVG: 144200 3.34269e+13 -2.73279e+08 1788.03 -4.69634e+13 7.70916e+07 -1052.09 3.72944e+13 3.94993e+07 14010.5 GPRESSAVG: 144200 3.34269e+13 -2.73279e+08 1787.52 -4.69634e+13 7.70916e+07 -1052.17 3.72944e+13 3.94993e+07 14011.2 ENERGY: 144200 7195.3225 13045.6804 5840.4346 87.6560 -31481.2040 99999999.9999 0.0000 0.0000 8442.5065 99999999.9999 301.4377 99999999.9999 99999999.9999 301.9069 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144250 3.34269e+13 -2.73278e+08 2430.61 -4.69634e+13 7.70913e+07 -1125.92 3.72944e+13 3.94976e+07 13603.3 GPRESSURE: 144250 3.34269e+13 -2.73278e+08 2497.3 -4.69634e+13 7.70912e+07 -1096.89 3.72944e+13 3.94977e+07 13604.7 PRESSAVG: 144250 3.34269e+13 -2.73279e+08 1765.26 -4.69634e+13 7.70914e+07 -1482.02 3.72944e+13 3.94988e+07 14132 GPRESSAVG: 144250 3.34269e+13 -2.73279e+08 1764.31 -4.69634e+13 7.70914e+07 -1481.99 3.72944e+13 3.94988e+07 14126.5 ENERGY: 144250 7205.1153 13154.6377 5801.0767 88.7779 -31450.8292 99999999.9999 0.0000 0.0000 8423.7972 99999999.9999 300.7697 99999999.9999 99999999.9999 300.8890 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144300 3.34269e+13 -2.73278e+08 2123.69 -4.69634e+13 7.70915e+07 -1554.57 3.72944e+13 3.94985e+07 14647.3 GPRESSURE: 144300 3.34269e+13 -2.73278e+08 2130.52 -4.69634e+13 7.70915e+07 -1509.47 3.72944e+13 3.94986e+07 14706.5 PRESSAVG: 144300 3.34269e+13 -2.73279e+08 1882.46 -4.69634e+13 7.70916e+07 -1395 3.72944e+13 3.9499e+07 14488.1 GPRESSAVG: 144300 3.34269e+13 -2.73279e+08 1882.6 -4.69634e+13 7.70916e+07 -1390.91 3.72944e+13 3.9499e+07 14486.1 ENERGY: 144300 7213.5773 13005.9117 5850.3076 104.6461 -31446.7757 99999999.9999 0.0000 0.0000 8430.7632 99999999.9999 301.0184 99999999.9999 99999999.9999 299.7569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144350 3.34269e+13 -2.73279e+08 1722.31 -4.69634e+13 7.70909e+07 -848.382 3.72944e+13 3.95001e+07 14173.9 GPRESSURE: 144350 3.34269e+13 -2.73279e+08 1804.38 -4.69634e+13 7.70909e+07 -883.218 3.72944e+13 3.95e+07 14200.9 PRESSAVG: 144350 3.34269e+13 -2.73278e+08 1774.3 -4.69634e+13 7.70916e+07 -1386.5 3.72944e+13 3.94989e+07 14198.4 GPRESSAVG: 144350 3.34269e+13 -2.73278e+08 1778.91 -4.69634e+13 7.70916e+07 -1393.13 3.72944e+13 3.94989e+07 14192.6 ENERGY: 144350 7208.6429 13070.3278 5848.3238 91.5631 -31468.4246 99999999.9999 0.0000 0.0000 8406.9001 99999999.9999 300.1664 99999999.9999 99999999.9999 299.8366 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 4883.56 LOAD: AVG 3.00981 MAX 3.35178 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.976378 LDB: TIME 4883.56 LOAD: AVG 3.00981 MAX 3.06827 PROXIES: TOTAL 467 MAXPE 14 MAXPATCH 8 Refine 0.976378 PRESSURE: 144400 3.34269e+13 -2.73278e+08 1959.28 -4.69634e+13 7.7092e+07 -982.579 3.72944e+13 3.94995e+07 13977.6 GPRESSURE: 144400 3.34269e+13 -2.73278e+08 1958.55 -4.69634e+13 7.70919e+07 -956.275 3.72944e+13 3.94994e+07 13997.3 PRESSAVG: 144400 3.34269e+13 -2.73279e+08 1946.58 -4.69634e+13 7.70916e+07 -1148.03 3.72944e+13 3.94994e+07 14019.7 GPRESSAVG: 144400 3.34269e+13 -2.73279e+08 1940.29 -4.69634e+13 7.70916e+07 -1145.69 3.72944e+13 3.94994e+07 14020.4 ENERGY: 144400 7230.6744 12888.6889 5839.0987 94.3913 -31441.4524 99999999.9999 0.0000 0.0000 8437.5894 99999999.9999 301.2621 99999999.9999 99999999.9999 299.7090 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144450 3.34269e+13 -2.73279e+08 1870.04 -4.69634e+13 7.70915e+07 -1759.92 3.72944e+13 3.94996e+07 14483.2 GPRESSURE: 144450 3.34269e+13 -2.73279e+08 1937.56 -4.69634e+13 7.70916e+07 -1673.9 3.72944e+13 3.94997e+07 14475.3 PRESSAVG: 144450 3.34269e+13 -2.73279e+08 1873.76 -4.69634e+13 7.70911e+07 -1546.64 3.72944e+13 3.94992e+07 14411.3 GPRESSAVG: 144450 3.34269e+13 -2.73279e+08 1876.05 -4.69634e+13 7.70911e+07 -1550.9 3.72944e+13 3.94992e+07 14405.4 ENERGY: 144450 7148.2110 13049.6142 5806.0699 101.5014 -31465.6045 99999999.9999 0.0000 0.0000 8443.7040 99999999.9999 301.4804 99999999.9999 99999999.9999 300.3085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144500 3.34269e+13 -2.73279e+08 1839.16 -4.69634e+13 7.70917e+07 -1488.31 3.72944e+13 3.95011e+07 14970.1 GPRESSURE: 144500 3.34269e+13 -2.73279e+08 1869.24 -4.69634e+13 7.70918e+07 -1439.6 3.72944e+13 3.95011e+07 14927.3 PRESSAVG: 144500 3.34269e+13 -2.73278e+08 2003.7 -4.69634e+13 7.70915e+07 -1254.84 3.72944e+13 3.94994e+07 14267.3 GPRESSAVG: 144500 3.34269e+13 -2.73278e+08 2007.55 -4.69634e+13 7.70915e+07 -1245.9 3.72944e+13 3.94994e+07 14259.3 TIMING: 144500 CPU: 4860.94, 0.0337972/step Wall: 4860.94, 0.0337972/step, 0.999834 hours remaining, 71507 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144500 7208.7093 13047.9172 5874.1980 87.5639 -31456.6295 99999999.9999 0.0000 0.0000 8390.0345 99999999.9999 299.5642 99999999.9999 99999999.9999 300.5833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144550 3.34269e+13 -2.73278e+08 2102.68 -4.69634e+13 7.70907e+07 -1136.56 3.72944e+13 3.94998e+07 13329.2 GPRESSURE: 144550 3.34269e+13 -2.73278e+08 2153.46 -4.69634e+13 7.70907e+07 -1175.62 3.72944e+13 3.94997e+07 13381.2 PRESSAVG: 144550 3.34269e+13 -2.73279e+08 1721.98 -4.69634e+13 7.70913e+07 -1080.3 3.72944e+13 3.94993e+07 14496.6 GPRESSAVG: 144550 3.34269e+13 -2.73279e+08 1716.1 -4.69634e+13 7.70913e+07 -1082.27 3.72944e+13 3.94993e+07 14495.6 ENERGY: 144550 7227.1329 13069.7509 5859.0019 88.8938 -31434.4391 99999999.9999 0.0000 0.0000 8413.8549 99999999.9999 300.4147 99999999.9999 99999999.9999 300.8742 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144600 3.34269e+13 -2.73279e+08 1608.86 -4.69634e+13 7.70915e+07 -1491.65 3.72944e+13 3.94995e+07 13365 GPRESSURE: 144600 3.34269e+13 -2.73279e+08 1585.31 -4.69634e+13 7.70914e+07 -1517.12 3.72944e+13 3.94995e+07 13416 PRESSAVG: 144600 3.34269e+13 -2.73279e+08 2031.41 -4.69634e+13 7.70916e+07 -1431.12 3.72944e+13 3.94996e+07 14671.9 GPRESSAVG: 144600 3.34269e+13 -2.73279e+08 2032.38 -4.69634e+13 7.70916e+07 -1431.63 3.72944e+13 3.94996e+07 14667.5 ENERGY: 144600 7262.4244 13005.3992 5840.7129 93.6727 -31466.1760 99999999.9999 0.0000 0.0000 8416.2453 99999999.9999 300.5000 99999999.9999 99999999.9999 301.9647 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144650 3.34269e+13 -2.73279e+08 1941.26 -4.69634e+13 7.70913e+07 -1178.4 3.72944e+13 3.95005e+07 14318 GPRESSURE: 144650 3.34269e+13 -2.73279e+08 1920.89 -4.69634e+13 7.70913e+07 -1142.22 3.72944e+13 3.95004e+07 14328.5 PRESSAVG: 144650 3.34269e+13 -2.73278e+08 1874.97 -4.69634e+13 7.70914e+07 -1044.09 3.72944e+13 3.94993e+07 14196.4 GPRESSAVG: 144650 3.34269e+13 -2.73278e+08 1872.32 -4.69634e+13 7.70914e+07 -1039.37 3.72944e+13 3.94992e+07 14196.6 ENERGY: 144650 7202.4600 12940.1085 5851.6490 108.2080 -31426.9607 99999999.9999 0.0000 0.0000 8495.4063 99999999.9999 303.3264 99999999.9999 99999999.9999 301.4192 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144700 3.34269e+13 -2.73278e+08 2466.49 -4.69634e+13 7.70921e+07 -1574.82 3.72944e+13 3.94999e+07 14954.1 GPRESSURE: 144700 3.34269e+13 -2.73278e+08 2449.72 -4.69634e+13 7.70921e+07 -1602.49 3.72944e+13 3.94999e+07 14938.2 PRESSAVG: 144700 3.34269e+13 -2.73279e+08 2234.55 -4.69634e+13 7.70916e+07 -1418.99 3.72944e+13 3.94993e+07 14147.9 GPRESSAVG: 144700 3.34269e+13 -2.73279e+08 2231.46 -4.69634e+13 7.70916e+07 -1421.03 3.72944e+13 3.94993e+07 14139 ENERGY: 144700 7183.9284 13100.4911 5868.5344 93.5676 -31443.1769 99999999.9999 0.0000 0.0000 8481.2203 99999999.9999 302.8199 99999999.9999 99999999.9999 301.4120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144750 3.34269e+13 -2.73278e+08 1820.49 -4.69634e+13 7.70912e+07 -1120.89 3.72944e+13 3.94981e+07 14080.3 GPRESSURE: 144750 3.34269e+13 -2.73278e+08 1814.22 -4.69634e+13 7.70911e+07 -1138.65 3.72944e+13 3.94982e+07 14088.6 PRESSAVG: 144750 3.34269e+13 -2.73278e+08 1488.07 -4.69634e+13 7.70915e+07 -1035.77 3.72944e+13 3.94997e+07 14393.4 GPRESSAVG: 144750 3.34269e+13 -2.73278e+08 1491.28 -4.69634e+13 7.70915e+07 -1032.9 3.72944e+13 3.94997e+07 14392 ENERGY: 144750 7237.5566 13132.7721 5822.8906 90.8391 -31433.5452 99999999.9999 0.0000 0.0000 8391.4129 99999999.9999 299.6134 99999999.9999 99999999.9999 302.1039 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144800 3.34269e+13 -2.73278e+08 1458.58 -4.69634e+13 7.7092e+07 -1587.69 3.72944e+13 3.94993e+07 14155.7 GPRESSURE: 144800 3.34269e+13 -2.73278e+08 1533.36 -4.69634e+13 7.70919e+07 -1595.05 3.72944e+13 3.94994e+07 14145.4 PRESSAVG: 144800 3.34269e+13 -2.73278e+08 1663.45 -4.69634e+13 7.70914e+07 -1401.64 3.72944e+13 3.94991e+07 14348.6 GPRESSAVG: 144800 3.34269e+13 -2.73278e+08 1664.64 -4.69634e+13 7.70914e+07 -1401.29 3.72944e+13 3.94991e+07 14349.9 ENERGY: 144800 7205.0025 13131.9843 5814.1819 90.2945 -31451.7829 99999999.9999 0.0000 0.0000 8389.3447 99999999.9999 299.5395 99999999.9999 99999999.9999 302.6121 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144850 3.34269e+13 -2.73278e+08 1549.66 -4.69634e+13 7.70904e+07 -1715 3.72944e+13 3.94987e+07 15365.8 GPRESSURE: 144850 3.34269e+13 -2.73279e+08 1606.62 -4.69634e+13 7.70905e+07 -1771.41 3.72944e+13 3.94987e+07 15316.6 PRESSAVG: 144850 3.34269e+13 -2.73279e+08 1763.51 -4.69634e+13 7.70915e+07 -1211.84 3.72944e+13 3.94993e+07 14152.9 GPRESSAVG: 144850 3.34269e+13 -2.73279e+08 1763.36 -4.69634e+13 7.70915e+07 -1212.35 3.72944e+13 3.94993e+07 14146.7 ENERGY: 144850 7208.0742 13122.6861 5869.8472 88.3257 -31449.1804 99999999.9999 0.0000 0.0000 8475.1074 99999999.9999 302.6017 99999999.9999 99999999.9999 302.1655 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144900 3.34269e+13 -2.73278e+08 2178.7 -4.69634e+13 7.70906e+07 -921.615 3.72944e+13 3.95008e+07 13635 GPRESSURE: 144900 3.34269e+13 -2.73278e+08 2184.34 -4.69634e+13 7.70905e+07 -846.368 3.72944e+13 3.95008e+07 13601.7 PRESSAVG: 144900 3.34269e+13 -2.73279e+08 1605.15 -4.69634e+13 7.70911e+07 -1255.87 3.72944e+13 3.94997e+07 14680.6 GPRESSAVG: 144900 3.34269e+13 -2.73279e+08 1602.97 -4.69634e+13 7.70911e+07 -1257.47 3.72944e+13 3.94997e+07 14672.5 ENERGY: 144900 7245.5567 13031.3178 5896.8385 83.4242 -31443.5280 99999999.9999 0.0000 0.0000 8509.5365 99999999.9999 303.8310 99999999.9999 99999999.9999 303.4678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 144950 3.34269e+13 -2.73279e+08 2190.57 -4.69634e+13 7.70912e+07 -1170.07 3.72944e+13 3.94993e+07 14585.5 GPRESSURE: 144950 3.34269e+13 -2.73279e+08 2250.85 -4.69634e+13 7.70912e+07 -1126.86 3.72944e+13 3.94994e+07 14550.9 PRESSAVG: 144950 3.34269e+13 -2.73279e+08 2256.65 -4.69634e+13 7.70916e+07 -1400.16 3.72944e+13 3.94994e+07 14265 GPRESSAVG: 144950 3.34269e+13 -2.73279e+08 2258.11 -4.69634e+13 7.70916e+07 -1395.04 3.72944e+13 3.94994e+07 14267.2 ENERGY: 144950 7246.4020 13091.1894 5865.1915 89.8469 -31436.9993 99999999.9999 0.0000 0.0000 8542.7795 99999999.9999 305.0179 99999999.9999 99999999.9999 304.8323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145000 3.34269e+13 -2.73278e+08 1472.78 -4.69634e+13 7.70923e+07 -1122.12 3.72944e+13 3.94994e+07 13933.3 GPRESSURE: 145000 3.34269e+13 -2.73278e+08 1566.75 -4.69634e+13 7.70924e+07 -1125.42 3.72944e+13 3.94993e+07 13968.3 PRESSAVG: 145000 3.34269e+13 -2.73279e+08 2106.58 -4.69634e+13 7.70915e+07 -997.762 3.72944e+13 3.94996e+07 13921.4 GPRESSAVG: 145000 3.34269e+13 -2.73279e+08 2106.89 -4.69634e+13 7.70915e+07 -998.91 3.72944e+13 3.94996e+07 13921 TIMING: 145000 CPU: 4877.61, 0.0333316/step Wall: 4877.61, 0.0333316/step, 0.981429 hours remaining, 71665 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 145000 7192.6947 13110.6325 5841.1140 88.3423 -31481.7685 99999999.9999 0.0000 0.0000 8540.5419 99999999.9999 304.9380 99999999.9999 99999999.9999 304.9584 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145050 3.34269e+13 -2.73279e+08 1852.47 -4.69634e+13 7.70917e+07 -1388.26 3.72944e+13 3.94984e+07 14999 GPRESSURE: 145050 3.34269e+13 -2.73279e+08 1840.14 -4.69634e+13 7.70918e+07 -1401.28 3.72944e+13 3.94985e+07 14927.5 PRESSAVG: 145050 3.34269e+13 -2.73278e+08 2031.06 -4.69634e+13 7.70916e+07 -1425.52 3.72944e+13 3.94991e+07 13972.6 GPRESSAVG: 145050 3.34269e+13 -2.73278e+08 2028.89 -4.69634e+13 7.70916e+07 -1427.62 3.72944e+13 3.94991e+07 13967.1 ENERGY: 145050 7215.9354 13159.4127 5880.1346 93.9362 -31476.4365 99999999.9999 0.0000 0.0000 8487.0460 99999999.9999 303.0279 99999999.9999 99999999.9999 304.2629 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145100 3.34269e+13 -2.73279e+08 1639.18 -4.69634e+13 7.70912e+07 -1618.24 3.72944e+13 3.95003e+07 14337.2 GPRESSURE: 145100 3.34269e+13 -2.73279e+08 1581.35 -4.69634e+13 7.70912e+07 -1646.5 3.72944e+13 3.95004e+07 14314 PRESSAVG: 145100 3.34269e+13 -2.73279e+08 1997.99 -4.69634e+13 7.70912e+07 -1289.04 3.72944e+13 3.94992e+07 14566.6 GPRESSAVG: 145100 3.34269e+13 -2.73279e+08 1996.46 -4.69634e+13 7.70912e+07 -1287.14 3.72944e+13 3.94992e+07 14561.9 ENERGY: 145100 7182.1365 13145.5562 5853.9511 88.1621 -31443.7979 99999999.9999 0.0000 0.0000 8487.3264 99999999.9999 303.0380 99999999.9999 99999999.9999 302.6603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145150 3.34269e+13 -2.73279e+08 1921.75 -4.69634e+13 7.70906e+07 -1152.74 3.72944e+13 3.94985e+07 13792.6 GPRESSURE: 145150 3.34269e+13 -2.73279e+08 1807.14 -4.69634e+13 7.70907e+07 -1165.12 3.72944e+13 3.94985e+07 13741.6 PRESSAVG: 145150 3.34269e+13 -2.73279e+08 1829.72 -4.69634e+13 7.70915e+07 -1166.93 3.72944e+13 3.9499e+07 14015.7 GPRESSAVG: 145150 3.34269e+13 -2.73279e+08 1824.55 -4.69634e+13 7.70915e+07 -1170.01 3.72944e+13 3.9499e+07 14010.4 ENERGY: 145150 7213.2019 13124.4761 5919.4285 86.4714 -31459.0469 99999999.9999 0.0000 0.0000 8453.0348 99999999.9999 301.8136 99999999.9999 99999999.9999 303.2589 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145200 3.34269e+13 -2.73279e+08 1698.22 -4.69634e+13 7.70911e+07 -1232.45 3.72944e+13 3.95e+07 12871.2 GPRESSURE: 145200 3.34269e+13 -2.73279e+08 1684.12 -4.69634e+13 7.70911e+07 -1230.96 3.72944e+13 3.95e+07 12880.7 PRESSAVG: 145200 3.34269e+13 -2.73278e+08 1602.03 -4.69634e+13 7.70913e+07 -1358.44 3.72944e+13 3.94991e+07 14408.4 GPRESSAVG: 145200 3.34269e+13 -2.73278e+08 1610.58 -4.69634e+13 7.70913e+07 -1357.96 3.72944e+13 3.94991e+07 14405.2 ENERGY: 145200 7165.2986 13121.9790 5921.4703 88.0887 -31475.1550 99999999.9999 0.0000 0.0000 8569.4164 99999999.9999 305.9690 99999999.9999 99999999.9999 303.4533 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145250 3.34269e+13 -2.73278e+08 1555.45 -4.69634e+13 7.70913e+07 -1333.12 3.72944e+13 3.94996e+07 14882.7 GPRESSURE: 145250 3.34269e+13 -2.73278e+08 1595.63 -4.69634e+13 7.70913e+07 -1352.09 3.72944e+13 3.94996e+07 14892.3 PRESSAVG: 145250 3.34269e+13 -2.73279e+08 1972.62 -4.69634e+13 7.70915e+07 -1298.67 3.72944e+13 3.94995e+07 14298 GPRESSAVG: 145250 3.34269e+13 -2.73279e+08 1968.91 -4.69634e+13 7.70915e+07 -1296.95 3.72944e+13 3.94995e+07 14296.1 ENERGY: 145250 7203.7581 13072.9077 5946.6904 80.2412 -31483.2326 99999999.9999 0.0000 0.0000 8512.1246 99999999.9999 303.9234 99999999.9999 99999999.9999 304.1854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145300 3.34269e+13 -2.73278e+08 1724.56 -4.69634e+13 7.70922e+07 -1093.07 3.72944e+13 3.94996e+07 14915.7 GPRESSURE: 145300 3.34269e+13 -2.73278e+08 1681.66 -4.69634e+13 7.70921e+07 -1111.54 3.72944e+13 3.94996e+07 14872.8 PRESSAVG: 145300 3.34269e+13 -2.73279e+08 1658.46 -4.69634e+13 7.70914e+07 -1251.8 3.72944e+13 3.94992e+07 14226.4 GPRESSAVG: 145300 3.34269e+13 -2.73279e+08 1655.75 -4.69634e+13 7.70914e+07 -1252.3 3.72944e+13 3.94992e+07 14225.6 ENERGY: 145300 7235.9668 13089.0140 5840.9819 90.4572 -31455.7640 99999999.9999 0.0000 0.0000 8495.0562 99999999.9999 303.3139 99999999.9999 99999999.9999 302.2496 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145350 3.34269e+13 -2.73279e+08 2397.89 -4.69634e+13 7.70921e+07 -894.042 3.72944e+13 3.95003e+07 13197.3 GPRESSURE: 145350 3.34269e+13 -2.73279e+08 2402.41 -4.69634e+13 7.70921e+07 -847.128 3.72944e+13 3.95004e+07 13202.3 PRESSAVG: 145350 3.34269e+13 -2.73279e+08 2098.71 -4.69634e+13 7.70914e+07 -1217.12 3.72944e+13 3.94995e+07 14150.8 GPRESSAVG: 145350 3.34269e+13 -2.73279e+08 2096.61 -4.69634e+13 7.70914e+07 -1217.46 3.72944e+13 3.94995e+07 14143.6 ENERGY: 145350 7181.8407 13175.5219 5841.2163 89.0968 -31424.0152 99999999.9999 0.0000 0.0000 8461.8560 99999999.9999 302.1285 99999999.9999 99999999.9999 303.3248 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145400 3.34269e+13 -2.7328e+08 1855 -4.69634e+13 7.7092e+07 -1107.68 3.72944e+13 3.94982e+07 13713.9 GPRESSURE: 145400 3.34269e+13 -2.7328e+08 1939.92 -4.69634e+13 7.7092e+07 -1125.63 3.72944e+13 3.94981e+07 13717.4 PRESSAVG: 145400 3.34269e+13 -2.73279e+08 1960.06 -4.69634e+13 7.70918e+07 -1449.14 3.72944e+13 3.94989e+07 14208.9 GPRESSAVG: 145400 3.34269e+13 -2.73279e+08 1965.45 -4.69634e+13 7.70918e+07 -1446.96 3.72944e+13 3.94989e+07 14208.6 ENERGY: 145400 7232.0962 13138.1729 5853.9834 92.0195 -31419.3070 99999999.9999 0.0000 0.0000 8455.6515 99999999.9999 301.9070 99999999.9999 99999999.9999 304.3416 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145450 3.34269e+13 -2.73278e+08 1795.33 -4.69634e+13 7.70913e+07 -1131.72 3.72944e+13 3.95e+07 14261.3 GPRESSURE: 145450 3.34269e+13 -2.73278e+08 1716.66 -4.69634e+13 7.70913e+07 -1135.62 3.72944e+13 3.95001e+07 14216.7 PRESSAVG: 145450 3.34269e+13 -2.73279e+08 2178.76 -4.69634e+13 7.70915e+07 -1162.31 3.72944e+13 3.94994e+07 14171.1 GPRESSAVG: 145450 3.34269e+13 -2.73279e+08 2178.55 -4.69634e+13 7.70915e+07 -1166.85 3.72944e+13 3.94994e+07 14168.1 ENERGY: 145450 7222.1575 13212.1127 5889.0736 95.4781 -31456.8357 99999999.9999 0.0000 0.0000 8533.6925 99999999.9999 304.6934 99999999.9999 99999999.9999 305.7044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145500 3.34269e+13 -2.73279e+08 1918.3 -4.69634e+13 7.70905e+07 -1185.38 3.72944e+13 3.95e+07 14063 GPRESSURE: 145500 3.34269e+13 -2.73279e+08 1863.73 -4.69634e+13 7.70905e+07 -1178.56 3.72944e+13 3.95e+07 14068.7 PRESSAVG: 145500 3.34269e+13 -2.73279e+08 1956.55 -4.69634e+13 7.70914e+07 -1273.48 3.72944e+13 3.94996e+07 14340.5 GPRESSAVG: 145500 3.34269e+13 -2.73279e+08 1954.39 -4.69634e+13 7.70914e+07 -1271.64 3.72944e+13 3.94997e+07 14331.8 TIMING: 145500 CPU: 4894.25, 0.0332857/step Wall: 4894.25, 0.0332858/step, 0.975457 hours remaining, 71584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 145500 7147.7882 12963.0305 5886.2976 98.8670 -31443.4333 99999999.9999 0.0000 0.0000 8674.5888 99999999.9999 309.7241 99999999.9999 99999999.9999 305.8268 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145550 3.34269e+13 -2.73278e+08 2080.57 -4.69634e+13 7.70924e+07 -867.83 3.72944e+13 3.94993e+07 13095.8 GPRESSURE: 145550 3.34269e+13 -2.73278e+08 2083.52 -4.69634e+13 7.70924e+07 -900.853 3.72944e+13 3.94995e+07 13157 PRESSAVG: 145550 3.34269e+13 -2.73278e+08 1648.91 -4.69634e+13 7.70916e+07 -1077.47 3.72944e+13 3.94991e+07 14134.3 GPRESSAVG: 145550 3.34269e+13 -2.73278e+08 1653.25 -4.69634e+13 7.70916e+07 -1080.06 3.72944e+13 3.94991e+07 14135.6 ENERGY: 145550 7196.6696 13095.2438 5866.1536 82.3372 -31448.0705 99999999.9999 0.0000 0.0000 8545.0504 99999999.9999 305.0990 99999999.9999 99999999.9999 305.1315 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145600 3.34269e+13 -2.73278e+08 1637.19 -4.69634e+13 7.70915e+07 -735.721 3.72944e+13 3.95004e+07 14280.2 GPRESSURE: 145600 3.34269e+13 -2.73278e+08 1631.24 -4.69634e+13 7.70916e+07 -757.459 3.72944e+13 3.95004e+07 14295.3 PRESSAVG: 145600 3.34269e+13 -2.73279e+08 1861.52 -4.69634e+13 7.70914e+07 -1216.22 3.72944e+13 3.94997e+07 14538.7 GPRESSAVG: 145600 3.34269e+13 -2.73279e+08 1862.39 -4.69634e+13 7.70914e+07 -1215.5 3.72944e+13 3.94997e+07 14532.9 ENERGY: 145600 7227.1832 13082.0058 5833.7589 91.0140 -31480.2988 99999999.9999 0.0000 0.0000 8536.5375 99999999.9999 304.7950 99999999.9999 99999999.9999 304.4813 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145650 3.34269e+13 -2.73279e+08 1585.52 -4.69634e+13 7.70923e+07 -1607.37 3.72944e+13 3.94997e+07 14831.4 GPRESSURE: 145650 3.34269e+13 -2.73279e+08 1451.72 -4.69634e+13 7.70924e+07 -1533.58 3.72944e+13 3.94997e+07 14870.2 PRESSAVG: 145650 3.34269e+13 -2.73279e+08 1771.9 -4.69634e+13 7.70916e+07 -1501.6 3.72944e+13 3.94993e+07 14032.9 GPRESSAVG: 145650 3.34269e+13 -2.73279e+08 1774.94 -4.69634e+13 7.70916e+07 -1499.57 3.72944e+13 3.94993e+07 14031 ENERGY: 145650 7193.9147 13125.1396 5815.5038 83.6264 -31457.1214 99999999.9999 0.0000 0.0000 8572.5778 99999999.9999 306.0818 99999999.9999 99999999.9999 304.5665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145700 3.34269e+13 -2.73279e+08 2209.38 -4.69634e+13 7.70917e+07 -342.012 3.72944e+13 3.94988e+07 14069.4 GPRESSURE: 145700 3.34269e+13 -2.73279e+08 2229.97 -4.69634e+13 7.70916e+07 -427.192 3.72944e+13 3.94987e+07 14163.3 PRESSAVG: 145700 3.34269e+13 -2.73279e+08 2159.96 -4.69634e+13 7.70916e+07 -1344.69 3.72944e+13 3.94995e+07 14385.9 GPRESSAVG: 145700 3.34269e+13 -2.73279e+08 2155.58 -4.69634e+13 7.70916e+07 -1345.13 3.72944e+13 3.94995e+07 14383.1 ENERGY: 145700 7249.5170 13148.0957 5848.3984 100.7390 -31430.6885 99999999.9999 0.0000 0.0000 8440.3082 99999999.9999 301.3592 99999999.9999 99999999.9999 303.8141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145750 3.34269e+13 -2.73278e+08 1863.09 -4.69634e+13 7.70918e+07 -1116.5 3.72944e+13 3.95016e+07 13188 GPRESSURE: 145750 3.34269e+13 -2.73278e+08 1877.65 -4.69634e+13 7.70918e+07 -1164.3 3.72944e+13 3.95016e+07 13176 PRESSAVG: 145750 3.34269e+13 -2.73279e+08 1870.22 -4.69634e+13 7.70914e+07 -1101.2 3.72944e+13 3.94994e+07 14152.2 GPRESSAVG: 145750 3.34269e+13 -2.73279e+08 1876.62 -4.69634e+13 7.70914e+07 -1106.46 3.72944e+13 3.94994e+07 14148.4 ENERGY: 145750 7247.4104 13094.8482 5862.6430 92.3900 -31423.9377 99999999.9999 0.0000 0.0000 8430.9461 99999999.9999 301.0249 99999999.9999 99999999.9999 302.3399 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145800 3.34269e+13 -2.73278e+08 2102.56 -4.69634e+13 7.70922e+07 -1022.6 3.72944e+13 3.94993e+07 15210.6 GPRESSURE: 145800 3.34269e+13 -2.73278e+08 2085.94 -4.69634e+13 7.70922e+07 -989.971 3.72944e+13 3.94993e+07 15235.9 PRESSAVG: 145800 3.34269e+13 -2.73278e+08 1924.52 -4.69634e+13 7.70915e+07 -1246.18 3.72944e+13 3.94997e+07 14404.2 GPRESSAVG: 145800 3.34269e+13 -2.73278e+08 1917.35 -4.69634e+13 7.70915e+07 -1243.03 3.72944e+13 3.94997e+07 14400.7 ENERGY: 145800 7173.3083 13004.3836 5869.7835 96.5343 -31451.7875 99999999.9999 0.0000 0.0000 8466.3091 99999999.9999 302.2875 99999999.9999 99999999.9999 300.5306 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145850 3.34269e+13 -2.73278e+08 1310.67 -4.69634e+13 7.70911e+07 -1029.45 3.72944e+13 3.94991e+07 13152.3 GPRESSURE: 145850 3.34269e+13 -2.73278e+08 1331.49 -4.69634e+13 7.70911e+07 -1057.73 3.72944e+13 3.94992e+07 13162 PRESSAVG: 145850 3.34269e+13 -2.73278e+08 1676.41 -4.69634e+13 7.70916e+07 -1213.23 3.72944e+13 3.94993e+07 14362.8 GPRESSAVG: 145850 3.34269e+13 -2.73278e+08 1680.62 -4.69634e+13 7.70916e+07 -1215.37 3.72944e+13 3.94993e+07 14363.6 ENERGY: 145850 7158.9461 13021.4504 5847.5470 92.2569 -31471.0822 99999999.9999 0.0000 0.0000 8531.3624 99999999.9999 304.6103 99999999.9999 99999999.9999 302.1487 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145900 3.34269e+13 -2.73279e+08 1707.61 -4.69634e+13 7.70909e+07 -440.347 3.72944e+13 3.94989e+07 15398 GPRESSURE: 145900 3.34269e+13 -2.73279e+08 1696 -4.69634e+13 7.70909e+07 -455.539 3.72944e+13 3.94989e+07 15330.6 PRESSAVG: 145900 3.34269e+13 -2.73279e+08 2029.89 -4.69634e+13 7.70918e+07 -1139.72 3.72944e+13 3.94997e+07 14381.6 GPRESSAVG: 145900 3.34269e+13 -2.73279e+08 2026.15 -4.69634e+13 7.70918e+07 -1142.04 3.72944e+13 3.94997e+07 14375.5 ENERGY: 145900 7185.3979 13037.9139 5865.3281 96.3709 -31460.2927 99999999.9999 0.0000 0.0000 8507.3765 99999999.9999 303.7538 99999999.9999 99999999.9999 302.2531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 145950 3.34269e+13 -2.73278e+08 2328.34 -4.69634e+13 7.7091e+07 -1766.1 3.72944e+13 3.94998e+07 13571 GPRESSURE: 145950 3.34269e+13 -2.73278e+08 2306.4 -4.69634e+13 7.70909e+07 -1766.53 3.72944e+13 3.94997e+07 13516.7 PRESSAVG: 145950 3.34269e+13 -2.73279e+08 1865.94 -4.69634e+13 7.70915e+07 -1322.1 3.72944e+13 3.9499e+07 14232.8 GPRESSAVG: 145950 3.34269e+13 -2.73279e+08 1867.21 -4.69634e+13 7.70915e+07 -1320.62 3.72944e+13 3.9499e+07 14229 ENERGY: 145950 7167.1240 13096.3230 5842.4353 78.1412 -31450.8852 99999999.9999 0.0000 0.0000 8411.2312 99999999.9999 300.3210 99999999.9999 99999999.9999 302.2841 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146000 3.34269e+13 -2.73278e+08 1617.23 -4.69634e+13 7.70912e+07 -1129.11 3.72944e+13 3.94983e+07 14582 GPRESSURE: 146000 3.34269e+13 -2.73278e+08 1639.17 -4.69634e+13 7.70911e+07 -1130.89 3.72944e+13 3.94983e+07 14584.5 PRESSAVG: 146000 3.34269e+13 -2.73279e+08 1777.1 -4.69634e+13 7.70911e+07 -1168.81 3.72944e+13 3.94987e+07 14085.1 GPRESSAVG: 146000 3.34269e+13 -2.73279e+08 1775 -4.69634e+13 7.70911e+07 -1166.86 3.72944e+13 3.94987e+07 14080.7 TIMING: 146000 CPU: 4910.97, 0.0334491/step Wall: 4910.97, 0.0334491/step, 0.975598 hours remaining, 71663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 146000 7228.1861 13095.0568 5867.4603 85.4143 -31469.8772 99999999.9999 0.0000 0.0000 8356.8595 99999999.9999 298.3797 99999999.9999 99999999.9999 301.0278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146050 3.34269e+13 -2.73279e+08 1262.86 -4.69634e+13 7.70919e+07 -1822.91 3.72944e+13 3.94985e+07 13308.7 GPRESSURE: 146050 3.34269e+13 -2.73279e+08 1302.47 -4.69634e+13 7.7092e+07 -1767.58 3.72944e+13 3.94985e+07 13325.5 PRESSAVG: 146050 3.34269e+13 -2.73278e+08 1786.79 -4.69634e+13 7.70915e+07 -1316.22 3.72944e+13 3.94993e+07 14124.7 GPRESSAVG: 146050 3.34269e+13 -2.73278e+08 1789.42 -4.69634e+13 7.70915e+07 -1317.12 3.72944e+13 3.94993e+07 14124.6 ENERGY: 146050 7225.0021 13063.2681 5825.9269 97.3653 -31480.4195 99999999.9999 0.0000 0.0000 8421.5491 99999999.9999 300.6894 99999999.9999 99999999.9999 301.1738 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146100 3.34269e+13 -2.73279e+08 1532.29 -4.69634e+13 7.70924e+07 -1853.11 3.72944e+13 3.94996e+07 15578.7 GPRESSURE: 146100 3.34269e+13 -2.7328e+08 1498.92 -4.69634e+13 7.70924e+07 -1923.33 3.72944e+13 3.94996e+07 15515.9 PRESSAVG: 146100 3.34269e+13 -2.73279e+08 1931.01 -4.69634e+13 7.70916e+07 -1696.15 3.72944e+13 3.94991e+07 14314.7 GPRESSAVG: 146100 3.34269e+13 -2.73279e+08 1928.3 -4.69634e+13 7.70916e+07 -1697.32 3.72944e+13 3.94991e+07 14309.1 ENERGY: 146100 7212.6714 13046.4041 5845.3810 97.7965 -31479.9398 99999999.9999 0.0000 0.0000 8391.0523 99999999.9999 299.6005 99999999.9999 99999999.9999 299.6503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146150 3.34269e+13 -2.73278e+08 1830.93 -4.69634e+13 7.70924e+07 -1107.67 3.72944e+13 3.94987e+07 13296.7 GPRESSURE: 146150 3.34269e+13 -2.73278e+08 1801.26 -4.69634e+13 7.70923e+07 -1048.25 3.72944e+13 3.94987e+07 13288.6 PRESSAVG: 146150 3.34269e+13 -2.73279e+08 1831.9 -4.69634e+13 7.70916e+07 -1322.67 3.72944e+13 3.94995e+07 14319.7 GPRESSAVG: 146150 3.34269e+13 -2.73279e+08 1834.84 -4.69634e+13 7.70916e+07 -1323.33 3.72944e+13 3.94995e+07 14318.7 ENERGY: 146150 7203.5506 12913.5972 5862.8156 83.7624 -31458.5840 99999999.9999 0.0000 0.0000 8350.9274 99999999.9999 298.1679 99999999.9999 99999999.9999 299.1223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146200 3.34269e+13 -2.73279e+08 1433.79 -4.69634e+13 7.70911e+07 -1123.17 3.72944e+13 3.95e+07 14620.6 GPRESSURE: 146200 3.34269e+13 -2.73279e+08 1405.41 -4.69634e+13 7.70912e+07 -1073.62 3.72944e+13 3.95e+07 14562.7 PRESSAVG: 146200 3.34269e+13 -2.73279e+08 1690.69 -4.69634e+13 7.70916e+07 -1143.82 3.72944e+13 3.94999e+07 14253 GPRESSAVG: 146200 3.34269e+13 -2.73279e+08 1686.55 -4.69634e+13 7.70916e+07 -1141.4 3.72944e+13 3.94999e+07 14247.4 ENERGY: 146200 7181.2390 13093.6028 5787.7019 96.5027 -31470.6563 99999999.9999 0.0000 0.0000 8394.0959 99999999.9999 299.7092 99999999.9999 99999999.9999 298.2450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146250 3.34269e+13 -2.73278e+08 1691.82 -4.69634e+13 7.70903e+07 -1031.64 3.72944e+13 3.9499e+07 14471.2 GPRESSURE: 146250 3.34269e+13 -2.73279e+08 1737.12 -4.69634e+13 7.70903e+07 -1055.91 3.72944e+13 3.9499e+07 14439.4 PRESSAVG: 146250 3.34269e+13 -2.73278e+08 1899.04 -4.69634e+13 7.70914e+07 -1326.61 3.72944e+13 3.94992e+07 14338.2 GPRESSAVG: 146250 3.34269e+13 -2.73278e+08 1901.57 -4.69634e+13 7.70914e+07 -1328.75 3.72944e+13 3.94992e+07 14331.6 ENERGY: 146250 7171.1537 13028.3788 5841.4964 89.3454 -31465.1861 99999999.9999 0.0000 0.0000 8387.0265 99999999.9999 299.4568 99999999.9999 99999999.9999 299.1653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146300 3.34269e+13 -2.73279e+08 2339.07 -4.69634e+13 7.70907e+07 -2161 3.72944e+13 3.9499e+07 14278.7 GPRESSURE: 146300 3.34269e+13 -2.73279e+08 2413.25 -4.69634e+13 7.70907e+07 -2166.49 3.72944e+13 3.9499e+07 14253.3 PRESSAVG: 146300 3.34269e+13 -2.73279e+08 2025.71 -4.69634e+13 7.70915e+07 -1452.66 3.72944e+13 3.94993e+07 14057.2 GPRESSAVG: 146300 3.34269e+13 -2.73279e+08 2030.87 -4.69634e+13 7.70915e+07 -1455.35 3.72944e+13 3.94993e+07 14057.5 ENERGY: 146300 7201.8627 13066.8524 5805.3125 81.1296 -31452.1483 99999999.9999 0.0000 0.0000 8461.6886 99999999.9999 302.1226 99999999.9999 99999999.9999 299.7303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146350 3.34269e+13 -2.73278e+08 1631.63 -4.69634e+13 7.70924e+07 -1687.9 3.72944e+13 3.94993e+07 13963.4 GPRESSURE: 146350 3.34269e+13 -2.73278e+08 1599.77 -4.69634e+13 7.70924e+07 -1707.71 3.72944e+13 3.94994e+07 13903.9 PRESSAVG: 146350 3.34269e+13 -2.73278e+08 1878.6 -4.69634e+13 7.70916e+07 -1187.52 3.72944e+13 3.94996e+07 14433.8 GPRESSAVG: 146350 3.34269e+13 -2.73278e+08 1875.94 -4.69634e+13 7.70916e+07 -1184.72 3.72944e+13 3.94996e+07 14429.2 ENERGY: 146350 7229.9424 13072.5415 5831.6121 93.3778 -31435.2838 99999999.9999 0.0000 0.0000 8365.8277 99999999.9999 298.6999 99999999.9999 99999999.9999 299.9749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146400 3.34269e+13 -2.73279e+08 2233.35 -4.69634e+13 7.70924e+07 -1278.34 3.72944e+13 3.95003e+07 14950.7 GPRESSURE: 146400 3.34269e+13 -2.73279e+08 2175.75 -4.69634e+13 7.70925e+07 -1263.54 3.72944e+13 3.95003e+07 14914.6 PRESSAVG: 146400 3.34269e+13 -2.73278e+08 1735.92 -4.69634e+13 7.70914e+07 -1138.52 3.72944e+13 3.94995e+07 14265.7 GPRESSAVG: 146400 3.34269e+13 -2.73278e+08 1737.66 -4.69634e+13 7.70914e+07 -1139.55 3.72944e+13 3.94995e+07 14258.4 ENERGY: 146400 7198.3622 13021.2475 5840.1744 96.9467 -31429.9854 99999999.9999 0.0000 0.0000 8457.7038 99999999.9999 301.9803 99999999.9999 99999999.9999 299.9138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146450 3.34269e+13 -2.73279e+08 1870.68 -4.69634e+13 7.70921e+07 -1207.73 3.72944e+13 3.94993e+07 13964.5 GPRESSURE: 146450 3.34269e+13 -2.73279e+08 1884.7 -4.69634e+13 7.7092e+07 -1142.6 3.72944e+13 3.94993e+07 14043.9 PRESSAVG: 146450 3.34269e+13 -2.73279e+08 1707.56 -4.69634e+13 7.70918e+07 -1486.23 3.72944e+13 3.94991e+07 14670.4 GPRESSAVG: 146450 3.34269e+13 -2.73279e+08 1703.84 -4.69634e+13 7.70918e+07 -1485.91 3.72944e+13 3.94991e+07 14670.8 ENERGY: 146450 7226.3925 13062.9778 5824.7669 92.2246 -31441.1422 99999999.9999 0.0000 0.0000 8392.2190 99999999.9999 299.6422 99999999.9999 99999999.9999 299.0712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146500 3.34269e+13 -2.73279e+08 1877.46 -4.69634e+13 7.70915e+07 -1168.84 3.72944e+13 3.94984e+07 15942.8 GPRESSURE: 146500 3.34269e+13 -2.73279e+08 1921.69 -4.69634e+13 7.70915e+07 -1199.7 3.72944e+13 3.94985e+07 15995.5 PRESSAVG: 146500 3.34269e+13 -2.73279e+08 1855.61 -4.69634e+13 7.70913e+07 -1233.46 3.72944e+13 3.94997e+07 14243.7 GPRESSAVG: 146500 3.34269e+13 -2.73279e+08 1856.82 -4.69634e+13 7.70913e+07 -1235.51 3.72944e+13 3.94997e+07 14239.5 TIMING: 146500 CPU: 4927.63, 0.0333209/step Wall: 4927.63, 0.0333209/step, 0.967231 hours remaining, 71494 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 146500 7251.1905 13038.8803 5798.5419 82.2205 -31452.4835 99999999.9999 0.0000 0.0000 8457.5496 99999999.9999 301.9748 99999999.9999 99999999.9999 301.6140 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146550 3.34269e+13 -2.7328e+08 2359.91 -4.69634e+13 7.70914e+07 -1184.71 3.72944e+13 3.95004e+07 13129.2 GPRESSURE: 146550 3.34269e+13 -2.7328e+08 2372.82 -4.69634e+13 7.70915e+07 -1212.29 3.72944e+13 3.95005e+07 13110.9 PRESSAVG: 146550 3.34269e+13 -2.73279e+08 2123.82 -4.69634e+13 7.70916e+07 -1209.42 3.72944e+13 3.94993e+07 14202 GPRESSAVG: 146550 3.34269e+13 -2.73279e+08 2126.74 -4.69634e+13 7.70916e+07 -1207.6 3.72944e+13 3.94993e+07 14195.7 ENERGY: 146550 7245.9109 13055.7585 5797.9552 92.2153 -31457.6543 99999999.9999 0.0000 0.0000 8419.3222 99999999.9999 300.6099 99999999.9999 99999999.9999 301.6127 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146600 3.34269e+13 -2.73279e+08 2637.24 -4.69634e+13 7.70915e+07 -958.117 3.72944e+13 3.94981e+07 14821.7 GPRESSURE: 146600 3.34269e+13 -2.73278e+08 2594.6 -4.69634e+13 7.70914e+07 -944.645 3.72944e+13 3.9498e+07 14866.8 PRESSAVG: 146600 3.34269e+13 -2.73279e+08 2207.27 -4.69634e+13 7.70913e+07 -1284.4 3.72944e+13 3.94992e+07 14243.8 GPRESSAVG: 146600 3.34269e+13 -2.73279e+08 2209.24 -4.69634e+13 7.70913e+07 -1285.89 3.72944e+13 3.94992e+07 14243.5 ENERGY: 146600 7221.8497 13047.9783 5804.5255 82.3432 -31441.1819 99999999.9999 0.0000 0.0000 8427.3980 99999999.9999 300.8982 99999999.9999 99999999.9999 300.3625 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146650 3.34269e+13 -2.73278e+08 1956.4 -4.69634e+13 7.70913e+07 -1162.42 3.72944e+13 3.94993e+07 14738.1 GPRESSURE: 146650 3.34269e+13 -2.73278e+08 1975.81 -4.69634e+13 7.70914e+07 -1130.8 3.72944e+13 3.94994e+07 14633.5 PRESSAVG: 146650 3.34269e+13 -2.73279e+08 1994.44 -4.69634e+13 7.70916e+07 -1080.4 3.72944e+13 3.94994e+07 14405.1 GPRESSAVG: 146650 3.34269e+13 -2.73279e+08 1994.71 -4.69634e+13 7.70916e+07 -1076.45 3.72944e+13 3.94994e+07 14396.9 ENERGY: 146650 7166.5006 13111.2588 5847.1194 90.6560 -31445.5299 99999999.9999 0.0000 0.0000 8440.8272 99999999.9999 301.3777 99999999.9999 99999999.9999 300.5737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146700 3.34269e+13 -2.73279e+08 1881.26 -4.69634e+13 7.70916e+07 -1892.8 3.72944e+13 3.94998e+07 14344.3 GPRESSURE: 146700 3.34269e+13 -2.73279e+08 1903.87 -4.69634e+13 7.70916e+07 -1894.14 3.72944e+13 3.94998e+07 14244.1 PRESSAVG: 146700 3.34269e+13 -2.73278e+08 1866.01 -4.69634e+13 7.70912e+07 -1254.91 3.72944e+13 3.94993e+07 13826.7 GPRESSAVG: 146700 3.34269e+13 -2.73278e+08 1866.92 -4.69634e+13 7.70912e+07 -1255.53 3.72944e+13 3.94993e+07 13822.5 ENERGY: 146700 7226.3391 13010.5390 5799.8545 98.2544 -31489.5312 99999999.9999 0.0000 0.0000 8492.7706 99999999.9999 303.2323 99999999.9999 99999999.9999 301.5100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146750 3.34269e+13 -2.73279e+08 1881.02 -4.69634e+13 7.70916e+07 -1434.39 3.72944e+13 3.94998e+07 13994.7 GPRESSURE: 146750 3.34269e+13 -2.73279e+08 1770.72 -4.69634e+13 7.70916e+07 -1547.22 3.72944e+13 3.94997e+07 13977.6 PRESSAVG: 146750 3.34269e+13 -2.73279e+08 1729.34 -4.69634e+13 7.70912e+07 -1225.09 3.72944e+13 3.94995e+07 14350.1 GPRESSAVG: 146750 3.34269e+13 -2.73279e+08 1722.62 -4.69634e+13 7.70912e+07 -1226.3 3.72944e+13 3.94995e+07 14347.5 ENERGY: 146750 7189.6514 13116.6137 5811.1350 96.2506 -31472.0112 99999999.9999 0.0000 0.0000 8413.2898 99999999.9999 300.3945 99999999.9999 99999999.9999 300.7084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146800 3.34269e+13 -2.73278e+08 1517.07 -4.69634e+13 7.70925e+07 -1682.11 3.72944e+13 3.9499e+07 16481.6 GPRESSURE: 146800 3.34269e+13 -2.73278e+08 1496.76 -4.69634e+13 7.70924e+07 -1653.62 3.72944e+13 3.94991e+07 16490.1 PRESSAVG: 146800 3.34269e+13 -2.73279e+08 2088.52 -4.69634e+13 7.70912e+07 -1472.67 3.72944e+13 3.94994e+07 14366.6 GPRESSAVG: 146800 3.34269e+13 -2.73279e+08 2090.54 -4.69634e+13 7.70911e+07 -1473.9 3.72944e+13 3.94994e+07 14367.9 ENERGY: 146800 7228.1698 13164.2919 5857.0841 98.8044 -31487.4901 99999999.9999 0.0000 0.0000 8290.0820 99999999.9999 295.9954 99999999.9999 99999999.9999 299.4237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146850 3.34269e+13 -2.73279e+08 1444.5 -4.69634e+13 7.70913e+07 -1518.78 3.72944e+13 3.95005e+07 13962.7 GPRESSURE: 146850 3.34269e+13 -2.73279e+08 1497.21 -4.69634e+13 7.70914e+07 -1515.37 3.72944e+13 3.95005e+07 13954.2 PRESSAVG: 146850 3.34269e+13 -2.73279e+08 1895.81 -4.69634e+13 7.70912e+07 -1096.89 3.72944e+13 3.94991e+07 14307.8 GPRESSAVG: 146850 3.34269e+13 -2.73279e+08 1894.52 -4.69634e+13 7.70912e+07 -1092.99 3.72944e+13 3.94991e+07 14302 ENERGY: 146850 7266.7524 13009.1987 5809.4818 94.6942 -31446.9382 99999999.9999 0.0000 0.0000 8410.9583 99999999.9999 300.3112 99999999.9999 99999999.9999 300.3876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146900 3.34269e+13 -2.73278e+08 1965.57 -4.69634e+13 7.70912e+07 -1703.42 3.72944e+13 3.94978e+07 13800.3 GPRESSURE: 146900 3.34269e+13 -2.73278e+08 1951.15 -4.69634e+13 7.70912e+07 -1779.8 3.72944e+13 3.94977e+07 13802.2 PRESSAVG: 146900 3.34269e+13 -2.73279e+08 1809.15 -4.69634e+13 7.70915e+07 -1220.2 3.72944e+13 3.94995e+07 14183.1 GPRESSAVG: 146900 3.34269e+13 -2.73279e+08 1811.27 -4.69634e+13 7.70915e+07 -1218.29 3.72944e+13 3.94995e+07 14177 ENERGY: 146900 7192.4578 13133.6891 5878.2212 79.2168 -31480.2407 99999999.9999 0.0000 0.0000 8334.1819 99999999.9999 297.5700 99999999.9999 99999999.9999 300.5580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 146950 3.34269e+13 -2.73278e+08 1867.01 -4.69634e+13 7.7091e+07 -980.718 3.72944e+13 3.94984e+07 14712.8 GPRESSURE: 146950 3.34269e+13 -2.73278e+08 1890.53 -4.69634e+13 7.7091e+07 -984.473 3.72944e+13 3.94983e+07 14721.9 PRESSAVG: 146950 3.34269e+13 -2.73279e+08 2071.79 -4.69634e+13 7.70917e+07 -1420.56 3.72944e+13 3.94994e+07 14303.9 GPRESSAVG: 146950 3.34269e+13 -2.73279e+08 2072.63 -4.69634e+13 7.70917e+07 -1420.4 3.72944e+13 3.94994e+07 14303 ENERGY: 146950 7158.2311 13068.7450 5850.1698 100.8360 -31445.4669 99999999.9999 0.0000 0.0000 8386.0363 99999999.9999 299.4214 99999999.9999 99999999.9999 300.5663 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147000 3.34269e+13 -2.73279e+08 1624.64 -4.69634e+13 7.70914e+07 -785.369 3.72944e+13 3.94981e+07 14726 GPRESSURE: 147000 3.34269e+13 -2.73279e+08 1622.34 -4.69634e+13 7.70914e+07 -741.256 3.72944e+13 3.94982e+07 14728.9 PRESSAVG: 147000 3.34269e+13 -2.73279e+08 1788.72 -4.69634e+13 7.70914e+07 -1271.25 3.72944e+13 3.9499e+07 14145.2 GPRESSAVG: 147000 3.34269e+13 -2.73279e+08 1787.64 -4.69634e+13 7.70913e+07 -1266.65 3.72944e+13 3.9499e+07 14140.7 TIMING: 147000 CPU: 4944.29, 0.0333099/step Wall: 4944.29, 0.0333099/step, 0.962285 hours remaining, 71659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 147000 7169.4655 13119.5889 5860.5960 94.0999 -31486.6019 99999999.9999 0.0000 0.0000 8319.6593 99999999.9999 297.0514 99999999.9999 99999999.9999 300.1874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147050 3.34269e+13 -2.73278e+08 1709.93 -4.69634e+13 7.70914e+07 -1093.35 3.72944e+13 3.94985e+07 14255 GPRESSURE: 147050 3.34269e+13 -2.73278e+08 1744.93 -4.69634e+13 7.70913e+07 -1142.57 3.72944e+13 3.94986e+07 14335.3 PRESSAVG: 147050 3.34269e+13 -2.73278e+08 1970.72 -4.69634e+13 7.70917e+07 -1486.27 3.72944e+13 3.94998e+07 14449.3 GPRESSAVG: 147050 3.34269e+13 -2.73278e+08 1969.42 -4.69634e+13 7.70917e+07 -1489.93 3.72944e+13 3.94998e+07 14443.9 ENERGY: 147050 7176.8644 13097.0359 5780.9703 79.9259 -31431.9210 99999999.9999 0.0000 0.0000 8362.2421 99999999.9999 298.5718 99999999.9999 99999999.9999 299.8708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147100 3.34269e+13 -2.73279e+08 1891.69 -4.69634e+13 7.70909e+07 -988.819 3.72944e+13 3.94987e+07 14327.9 GPRESSURE: 147100 3.34269e+13 -2.73279e+08 1885.61 -4.69634e+13 7.70908e+07 -1018.28 3.72944e+13 3.94987e+07 14327.6 PRESSAVG: 147100 3.34269e+13 -2.73278e+08 1834.56 -4.69634e+13 7.70912e+07 -1223.14 3.72944e+13 3.94992e+07 13861.4 GPRESSAVG: 147100 3.34269e+13 -2.73278e+08 1838.27 -4.69634e+13 7.70912e+07 -1225.03 3.72944e+13 3.94992e+07 13860.2 ENERGY: 147100 7247.7941 13041.3072 5829.0949 94.5542 -31451.1944 99999999.9999 0.0000 0.0000 8422.2442 99999999.9999 300.7142 99999999.9999 99999999.9999 299.4119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147150 3.34269e+13 -2.73278e+08 1915.77 -4.69634e+13 7.70921e+07 -1401.51 3.72944e+13 3.94992e+07 13841.2 GPRESSURE: 147150 3.34269e+13 -2.73278e+08 1922.61 -4.69634e+13 7.70921e+07 -1392.81 3.72944e+13 3.94992e+07 13842.8 PRESSAVG: 147150 3.34269e+13 -2.73279e+08 1861.09 -4.69634e+13 7.70913e+07 -1260.5 3.72944e+13 3.94996e+07 14694.9 GPRESSAVG: 147150 3.34269e+13 -2.73279e+08 1856.21 -4.69634e+13 7.70913e+07 -1256.26 3.72944e+13 3.94996e+07 14691.5 ENERGY: 147150 7224.5925 12993.4757 5826.2125 101.4536 -31451.7674 99999999.9999 0.0000 0.0000 8405.7022 99999999.9999 300.1236 99999999.9999 99999999.9999 301.1244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147200 3.34269e+13 -2.73278e+08 1733.31 -4.69634e+13 7.70918e+07 -859.934 3.72944e+13 3.9499e+07 14576 GPRESSURE: 147200 3.34269e+13 -2.73278e+08 1690.29 -4.69634e+13 7.70919e+07 -899.273 3.72944e+13 3.9499e+07 14540.6 PRESSAVG: 147200 3.34269e+13 -2.73278e+08 2093.73 -4.69634e+13 7.70914e+07 -1283 3.72944e+13 3.94992e+07 14347.4 GPRESSAVG: 147200 3.34269e+13 -2.73278e+08 2095.31 -4.69634e+13 7.70914e+07 -1284.35 3.72944e+13 3.94992e+07 14341.8 ENERGY: 147200 7250.1600 13072.5004 5803.9911 96.9963 -31424.3945 99999999.9999 0.0000 0.0000 8438.8468 99999999.9999 301.3070 99999999.9999 99999999.9999 300.0907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147250 3.34269e+13 -2.73278e+08 1653.36 -4.69634e+13 7.70916e+07 -1183.1 3.72944e+13 3.95018e+07 13346.8 GPRESSURE: 147250 3.34269e+13 -2.73278e+08 1644.93 -4.69634e+13 7.70916e+07 -1113.52 3.72944e+13 3.95019e+07 13355.9 PRESSAVG: 147250 3.34269e+13 -2.73278e+08 1806.54 -4.69634e+13 7.70916e+07 -968.947 3.72944e+13 3.94998e+07 13974.6 GPRESSAVG: 147250 3.34269e+13 -2.73278e+08 1809.58 -4.69634e+13 7.70916e+07 -966.442 3.72944e+13 3.94998e+07 13970.7 ENERGY: 147250 7220.1103 13004.9019 5838.4991 96.2149 -31481.4545 99999999.9999 0.0000 0.0000 8400.0572 99999999.9999 299.9220 99999999.9999 99999999.9999 299.9817 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147300 3.34269e+13 -2.73279e+08 1773.89 -4.69634e+13 7.70911e+07 -1230.09 3.72944e+13 3.94991e+07 14947.5 GPRESSURE: 147300 3.34269e+13 -2.73279e+08 1790.35 -4.69634e+13 7.70912e+07 -1254.34 3.72944e+13 3.9499e+07 14954.6 PRESSAVG: 147300 3.34269e+13 -2.73279e+08 2030.83 -4.69634e+13 7.70917e+07 -1398.58 3.72944e+13 3.94998e+07 14264.7 GPRESSAVG: 147300 3.34269e+13 -2.73279e+08 2031.38 -4.69634e+13 7.70917e+07 -1401.25 3.72944e+13 3.94998e+07 14261.8 ENERGY: 147300 7217.0748 13022.0710 5833.8151 108.4750 -31479.5306 99999999.9999 0.0000 0.0000 8403.2412 99999999.9999 300.0357 99999999.9999 99999999.9999 300.4497 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147350 3.34269e+13 -2.73278e+08 2111.92 -4.69634e+13 7.70907e+07 -695.647 3.72944e+13 3.94996e+07 13813.8 GPRESSURE: 147350 3.34269e+13 -2.73278e+08 2155.11 -4.69634e+13 7.70907e+07 -712.297 3.72944e+13 3.94995e+07 13817.9 PRESSAVG: 147350 3.34269e+13 -2.73279e+08 2211.04 -4.69634e+13 7.70912e+07 -1050.95 3.72944e+13 3.94987e+07 14305.1 GPRESSAVG: 147350 3.34269e+13 -2.73279e+08 2206.83 -4.69634e+13 7.70912e+07 -1050.14 3.72944e+13 3.94987e+07 14301.4 ENERGY: 147350 7170.1481 13024.1202 5834.8104 87.9524 -31434.1153 99999999.9999 0.0000 0.0000 8424.5149 99999999.9999 300.7953 99999999.9999 99999999.9999 301.0481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147400 3.34269e+13 -2.73279e+08 1773.4 -4.69634e+13 7.70915e+07 -1365.3 3.72944e+13 3.95001e+07 14945.7 GPRESSURE: 147400 3.34269e+13 -2.73279e+08 1843.41 -4.69634e+13 7.70915e+07 -1362.28 3.72944e+13 3.95e+07 14983.9 PRESSAVG: 147400 3.34269e+13 -2.73279e+08 1630.1 -4.69634e+13 7.70913e+07 -1259.15 3.72944e+13 3.94996e+07 14356.9 GPRESSAVG: 147400 3.34269e+13 -2.73279e+08 1634.32 -4.69634e+13 7.70913e+07 -1259.36 3.72944e+13 3.94996e+07 14355.1 ENERGY: 147400 7195.1357 13072.7463 5820.6446 99.4047 -31477.6213 99999999.9999 0.0000 0.0000 8347.2965 99999999.9999 298.0382 99999999.9999 99999999.9999 300.5785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147450 3.34269e+13 -2.73278e+08 2476.15 -4.69634e+13 7.70914e+07 -1784.65 3.72944e+13 3.94988e+07 13664.4 GPRESSURE: 147450 3.34269e+13 -2.73278e+08 2494.81 -4.69634e+13 7.70915e+07 -1762.31 3.72944e+13 3.94988e+07 13776.6 PRESSAVG: 147450 3.34269e+13 -2.73279e+08 2119.98 -4.69634e+13 7.70914e+07 -1532.68 3.72944e+13 3.94995e+07 14492.4 GPRESSAVG: 147450 3.34269e+13 -2.73279e+08 2114.89 -4.69634e+13 7.70914e+07 -1536.06 3.72944e+13 3.94995e+07 14490.2 ENERGY: 147450 7190.1558 13070.0335 5834.6497 85.1293 -31468.5062 99999999.9999 0.0000 0.0000 8377.1722 99999999.9999 299.1049 99999999.9999 99999999.9999 298.6988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147500 3.34269e+13 -2.73279e+08 2028.62 -4.69634e+13 7.70923e+07 -1019.88 3.72944e+13 3.94992e+07 15280.9 GPRESSURE: 147500 3.34269e+13 -2.73279e+08 2087.27 -4.69634e+13 7.70923e+07 -958.103 3.72944e+13 3.94991e+07 15291.2 PRESSAVG: 147500 3.34269e+13 -2.73279e+08 2000.22 -4.69634e+13 7.70914e+07 -1233.24 3.72944e+13 3.94993e+07 14215.5 GPRESSAVG: 147500 3.34269e+13 -2.73279e+08 2001.92 -4.69634e+13 7.70914e+07 -1228.55 3.72944e+13 3.94993e+07 14213 TIMING: 147500 CPU: 4960.96, 0.0333349/step Wall: 4960.96, 0.0333349/step, 0.95838 hours remaining, 71555 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 147500 7170.4166 13051.3514 5805.3308 106.4821 -31401.2862 99999999.9999 0.0000 0.0000 8379.2735 99999999.9999 299.1799 99999999.9999 99999999.9999 299.2935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147550 3.34269e+13 -2.73278e+08 1394.55 -4.69634e+13 7.70922e+07 -1236.47 3.72944e+13 3.94976e+07 13802.9 GPRESSURE: 147550 3.34269e+13 -2.73279e+08 1377.66 -4.69634e+13 7.70923e+07 -1194.02 3.72944e+13 3.94976e+07 13782.5 PRESSAVG: 147550 3.34269e+13 -2.73279e+08 2064.07 -4.69634e+13 7.70909e+07 -1189.27 3.72944e+13 3.94992e+07 14193.9 GPRESSAVG: 147550 3.34269e+13 -2.73279e+08 2068.39 -4.69634e+13 7.70909e+07 -1191.95 3.72944e+13 3.94992e+07 14189.4 ENERGY: 147550 7172.1960 13047.4101 5817.2367 94.1438 -31471.4253 99999999.9999 0.0000 0.0000 8411.1532 99999999.9999 300.3182 99999999.9999 99999999.9999 299.6534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147600 3.34269e+13 -2.73279e+08 1311.82 -4.69634e+13 7.70914e+07 -590.409 3.72944e+13 3.94995e+07 13671.4 GPRESSURE: 147600 3.34269e+13 -2.73279e+08 1317.89 -4.69634e+13 7.70914e+07 -606.506 3.72944e+13 3.94995e+07 13635.6 PRESSAVG: 147600 3.34269e+13 -2.73279e+08 1978.85 -4.69634e+13 7.70915e+07 -1085.22 3.72944e+13 3.94993e+07 14223.6 GPRESSAVG: 147600 3.34269e+13 -2.73279e+08 1977.37 -4.69634e+13 7.70915e+07 -1084.35 3.72944e+13 3.94993e+07 14220.8 ENERGY: 147600 7227.6989 13070.3232 5842.7543 81.6764 -31475.1878 99999999.9999 0.0000 0.0000 8360.6329 99999999.9999 298.5144 99999999.9999 99999999.9999 299.2728 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147650 3.34269e+13 -2.73279e+08 2327.07 -4.69634e+13 7.70914e+07 -1131.15 3.72944e+13 3.95006e+07 15060.2 GPRESSURE: 147650 3.34269e+13 -2.73279e+08 2379.32 -4.69634e+13 7.70914e+07 -1091.85 3.72944e+13 3.95005e+07 15033 PRESSAVG: 147650 3.34269e+13 -2.73279e+08 1673.58 -4.69634e+13 7.70914e+07 -1124.73 3.72944e+13 3.94992e+07 13794.7 GPRESSAVG: 147650 3.34269e+13 -2.73279e+08 1672.18 -4.69634e+13 7.70914e+07 -1129.26 3.72944e+13 3.94992e+07 13793.9 ENERGY: 147650 7177.7271 13057.1248 5824.1940 92.3094 -31488.1371 99999999.9999 0.0000 0.0000 8399.6582 99999999.9999 299.9078 99999999.9999 99999999.9999 298.9868 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147700 3.34269e+13 -2.73278e+08 1692.56 -4.69634e+13 7.70913e+07 -1442.05 3.72944e+13 3.94992e+07 13630.7 GPRESSURE: 147700 3.34269e+13 -2.73278e+08 1659.31 -4.69634e+13 7.70913e+07 -1401.69 3.72944e+13 3.94992e+07 13637.8 PRESSAVG: 147700 3.34269e+13 -2.73279e+08 2106.29 -4.69634e+13 7.70913e+07 -1404.7 3.72944e+13 3.94994e+07 14594.1 GPRESSAVG: 147700 3.34269e+13 -2.73279e+08 2109.55 -4.69634e+13 7.70913e+07 -1406.33 3.72944e+13 3.94994e+07 14587.2 ENERGY: 147700 7222.5796 12989.5051 5800.0489 82.4107 -31462.8720 99999999.9999 0.0000 0.0000 8391.3278 99999999.9999 299.6103 99999999.9999 99999999.9999 298.8447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147750 3.34269e+13 -2.73279e+08 2117.2 -4.69634e+13 7.70911e+07 -816.907 3.72944e+13 3.95e+07 14120.2 GPRESSURE: 147750 3.34269e+13 -2.73279e+08 2125.04 -4.69634e+13 7.70911e+07 -834.058 3.72944e+13 3.95e+07 14148.7 PRESSAVG: 147750 3.34269e+13 -2.73278e+08 1528.52 -4.69634e+13 7.70914e+07 -1316.7 3.72944e+13 3.94994e+07 14126.6 GPRESSAVG: 147750 3.34269e+13 -2.73278e+08 1522.38 -4.69634e+13 7.70914e+07 -1312.99 3.72944e+13 3.94994e+07 14126.4 ENERGY: 147750 7229.6816 12998.9056 5798.0080 82.3798 -31445.6374 99999999.9999 0.0000 0.0000 8379.1041 99999999.9999 299.1739 99999999.9999 99999999.9999 299.8857 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147800 3.34269e+13 -2.73278e+08 2009.06 -4.69634e+13 7.70911e+07 -1151.02 3.72944e+13 3.94991e+07 14753.1 GPRESSURE: 147800 3.34269e+13 -2.73278e+08 1964.78 -4.69634e+13 7.7091e+07 -1092.18 3.72944e+13 3.94992e+07 14756.6 PRESSAVG: 147800 3.34269e+13 -2.73279e+08 2064.64 -4.69634e+13 7.70912e+07 -1112.21 3.72944e+13 3.94988e+07 14191 GPRESSAVG: 147800 3.34269e+13 -2.73279e+08 2059.27 -4.69634e+13 7.70912e+07 -1111.64 3.72944e+13 3.94988e+07 14186.3 ENERGY: 147800 7219.7555 13019.2091 5823.4547 86.0657 -31423.2537 99999999.9999 0.0000 0.0000 8353.3472 99999999.9999 298.2543 99999999.9999 99999999.9999 298.4639 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147850 3.34269e+13 -2.73278e+08 853.102 -4.69634e+13 7.70919e+07 -1232.13 3.72944e+13 3.94987e+07 14105.3 GPRESSURE: 147850 3.34269e+13 -2.73278e+08 919.907 -4.69634e+13 7.7092e+07 -1254.68 3.72944e+13 3.94987e+07 14098.5 PRESSAVG: 147850 3.34269e+13 -2.73278e+08 1822.81 -4.69634e+13 7.70914e+07 -1144.27 3.72944e+13 3.94992e+07 14222.7 GPRESSAVG: 147850 3.34269e+13 -2.73278e+08 1828.02 -4.69634e+13 7.70914e+07 -1143.08 3.72944e+13 3.94992e+07 14217 ENERGY: 147850 7191.4820 12919.5305 5832.7781 100.9146 -31418.1922 99999999.9999 0.0000 0.0000 8401.6161 99999999.9999 299.9777 99999999.9999 99999999.9999 298.1298 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147900 3.34269e+13 -2.73279e+08 1007.46 -4.69634e+13 7.70918e+07 -1314.27 3.72944e+13 3.9499e+07 13997.8 GPRESSURE: 147900 3.34269e+13 -2.73279e+08 1034.09 -4.69634e+13 7.70918e+07 -1266 3.72944e+13 3.94989e+07 14040.8 PRESSAVG: 147900 3.34269e+13 -2.73278e+08 2035.9 -4.69634e+13 7.70911e+07 -1301.09 3.72944e+13 3.94993e+07 14263.4 GPRESSAVG: 147900 3.34269e+13 -2.73278e+08 2037.93 -4.69634e+13 7.70911e+07 -1305.51 3.72944e+13 3.94993e+07 14262.6 ENERGY: 147900 7216.7140 12971.4418 5864.9411 91.4912 -31489.2764 99999999.9999 0.0000 0.0000 8306.7156 99999999.9999 296.5893 99999999.9999 99999999.9999 298.2074 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 147950 3.34269e+13 -2.73278e+08 2142.99 -4.69634e+13 7.7092e+07 -1295.64 3.72944e+13 3.9499e+07 13656.5 GPRESSURE: 147950 3.34269e+13 -2.73278e+08 2069.22 -4.69634e+13 7.7092e+07 -1300.39 3.72944e+13 3.9499e+07 13709.5 PRESSAVG: 147950 3.34269e+13 -2.73279e+08 2056 -4.69634e+13 7.70917e+07 -1525.85 3.72944e+13 3.94993e+07 14191.7 GPRESSAVG: 147950 3.34269e+13 -2.73279e+08 2052.78 -4.69634e+13 7.70917e+07 -1524.23 3.72944e+13 3.94993e+07 14189.7 ENERGY: 147950 7189.8014 13131.1318 5829.8301 92.5938 -31456.0494 99999999.9999 0.0000 0.0000 8289.4300 99999999.9999 295.9721 99999999.9999 99999999.9999 298.0785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148000 3.34269e+13 -2.73278e+08 1981 -4.69634e+13 7.70906e+07 -1135.45 3.72944e+13 3.94995e+07 14264.7 GPRESSURE: 148000 3.34269e+13 -2.73278e+08 2009.16 -4.69634e+13 7.70907e+07 -1170.96 3.72944e+13 3.94996e+07 14236.6 PRESSAVG: 148000 3.34269e+13 -2.73278e+08 1765.83 -4.69634e+13 7.70913e+07 -1082.19 3.72944e+13 3.94992e+07 14096.4 GPRESSAVG: 148000 3.34269e+13 -2.73278e+08 1765.7 -4.69634e+13 7.70913e+07 -1084.03 3.72944e+13 3.94993e+07 14092.3 TIMING: 148000 CPU: 4977.67, 0.0334217/step Wall: 4977.67, 0.0334217/step, 0.956232 hours remaining, 71663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148000 7186.7787 13051.6422 5834.0529 81.0043 -31467.9006 99999999.9999 0.0000 0.0000 8377.3132 99999999.9999 299.1100 99999999.9999 99999999.9999 299.4691 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148050 3.34269e+13 -2.73279e+08 1860.95 -4.69634e+13 7.70909e+07 -1268.69 3.72944e+13 3.94996e+07 14220.5 GPRESSURE: 148050 3.34269e+13 -2.73279e+08 1903.02 -4.69634e+13 7.7091e+07 -1228.14 3.72944e+13 3.94996e+07 14233 PRESSAVG: 148050 3.34269e+13 -2.73279e+08 1676.5 -4.69634e+13 7.70915e+07 -1317.32 3.72944e+13 3.94992e+07 14280.3 GPRESSAVG: 148050 3.34269e+13 -2.73279e+08 1679.86 -4.69634e+13 7.70915e+07 -1313.08 3.72944e+13 3.94992e+07 14277 ENERGY: 148050 7168.9204 13035.2368 5872.2774 89.2042 -31484.8766 99999999.9999 0.0000 0.0000 8377.4213 99999999.9999 299.1138 99999999.9999 99999999.9999 298.9823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148100 3.34269e+13 -2.73279e+08 1175.75 -4.69634e+13 7.70908e+07 -803.198 3.72944e+13 3.95016e+07 13775.2 GPRESSURE: 148100 3.34269e+13 -2.73279e+08 1206.06 -4.69634e+13 7.70908e+07 -766.179 3.72944e+13 3.95015e+07 13784.2 PRESSAVG: 148100 3.34269e+13 -2.73279e+08 1727.85 -4.69634e+13 7.70915e+07 -1105.89 3.72944e+13 3.94995e+07 14351.8 GPRESSAVG: 148100 3.34269e+13 -2.73279e+08 1727.06 -4.69634e+13 7.70915e+07 -1105.86 3.72944e+13 3.94995e+07 14349.2 ENERGY: 148100 7249.4756 12975.4642 5824.3042 93.7057 -31463.2364 99999999.9999 0.0000 0.0000 8354.2459 99999999.9999 298.2863 99999999.9999 99999999.9999 298.9480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148150 3.34269e+13 -2.73278e+08 1728.5 -4.69634e+13 7.70912e+07 -1150.32 3.72944e+13 3.95005e+07 14185.5 GPRESSURE: 148150 3.34269e+13 -2.73278e+08 1680.46 -4.69634e+13 7.70913e+07 -1142.49 3.72944e+13 3.95005e+07 14185.8 PRESSAVG: 148150 3.34269e+13 -2.73279e+08 1970.02 -4.69634e+13 7.70915e+07 -1110.84 3.72944e+13 3.94993e+07 14224.6 GPRESSAVG: 148150 3.34269e+13 -2.73279e+08 1968.29 -4.69634e+13 7.70915e+07 -1112.41 3.72944e+13 3.94993e+07 14217.6 ENERGY: 148150 7200.5016 13037.7991 5816.3234 89.1000 -31463.2807 99999999.9999 0.0000 0.0000 8359.0494 99999999.9999 298.4579 99999999.9999 99999999.9999 300.0159 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148200 3.34269e+13 -2.73277e+08 1826.79 -4.69634e+13 7.70921e+07 -1723.81 3.72944e+13 3.94992e+07 13056.6 GPRESSURE: 148200 3.34269e+13 -2.73277e+08 1855.37 -4.69634e+13 7.7092e+07 -1732.07 3.72944e+13 3.94993e+07 13162.4 PRESSAVG: 148200 3.34269e+13 -2.73279e+08 1781.76 -4.69634e+13 7.70913e+07 -1420.25 3.72944e+13 3.94995e+07 13958.1 GPRESSAVG: 148200 3.34269e+13 -2.73279e+08 1779.84 -4.69634e+13 7.70913e+07 -1411.56 3.72944e+13 3.94995e+07 13958.4 ENERGY: 148200 7257.1305 13067.4792 5789.8531 87.0505 -31449.1906 99999999.9999 0.0000 0.0000 8355.1323 99999999.9999 298.3180 99999999.9999 99999999.9999 299.0193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148250 3.34269e+13 -2.73279e+08 1795.59 -4.69634e+13 7.70911e+07 -2164.23 3.72944e+13 3.94987e+07 14582.1 GPRESSURE: 148250 3.34269e+13 -2.73279e+08 1714.48 -4.69634e+13 7.70912e+07 -2127.95 3.72944e+13 3.94987e+07 14525.5 PRESSAVG: 148250 3.34269e+13 -2.73278e+08 1932.94 -4.69634e+13 7.70915e+07 -1621.09 3.72944e+13 3.94997e+07 14770.8 GPRESSAVG: 148250 3.34269e+13 -2.73278e+08 1935.22 -4.69634e+13 7.70915e+07 -1623.02 3.72944e+13 3.94997e+07 14767.4 ENERGY: 148250 7253.1834 13092.5393 5804.2594 91.0855 -31486.4285 99999999.9999 0.0000 0.0000 8352.0155 99999999.9999 298.2067 99999999.9999 99999999.9999 298.2982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148300 3.34269e+13 -2.73279e+08 1601.75 -4.69634e+13 7.70915e+07 -1542.53 3.72944e+13 3.94998e+07 13606.4 GPRESSURE: 148300 3.34269e+13 -2.73279e+08 1551.66 -4.69634e+13 7.70914e+07 -1546.39 3.72944e+13 3.94998e+07 13623.5 PRESSAVG: 148300 3.34269e+13 -2.73278e+08 1774.01 -4.69634e+13 7.70909e+07 -1448.44 3.72944e+13 3.94992e+07 14105.7 GPRESSAVG: 148300 3.34269e+13 -2.73278e+08 1772.1 -4.69634e+13 7.70909e+07 -1451.01 3.72944e+13 3.94992e+07 14099.2 ENERGY: 148300 7197.7893 13044.9784 5789.2282 85.5533 -31477.4479 99999999.9999 0.0000 0.0000 8436.1834 99999999.9999 301.2119 99999999.9999 99999999.9999 299.0756 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148350 3.34269e+13 -2.73279e+08 2380.22 -4.69634e+13 7.70908e+07 -660.573 3.72944e+13 3.94993e+07 14887.3 GPRESSURE: 148350 3.34269e+13 -2.73279e+08 2382.31 -4.69634e+13 7.70908e+07 -632.869 3.72944e+13 3.94993e+07 14894.9 PRESSAVG: 148350 3.34269e+13 -2.73278e+08 1981.78 -4.69634e+13 7.70912e+07 -881.87 3.72944e+13 3.94998e+07 14421.4 GPRESSAVG: 148350 3.34269e+13 -2.73278e+08 1983.55 -4.69634e+13 7.70912e+07 -882.044 3.72944e+13 3.94998e+07 14421 ENERGY: 148350 7182.1014 13006.0909 5828.2687 81.4364 -31471.4689 99999999.9999 0.0000 0.0000 8365.5784 99999999.9999 298.6910 99999999.9999 99999999.9999 299.5171 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5017.04 LOAD: AVG 3.01693 MAX 3.16195 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.98337 LDB: TIME 5017.04 LOAD: AVG 3.01693 MAX 3.07687 PROXIES: TOTAL 467 MAXPE 14 MAXPATCH 8 Refine 0.98337 PRESSURE: 148400 3.34269e+13 -2.73279e+08 1200.79 -4.69634e+13 7.70907e+07 -1003.62 3.72944e+13 3.94976e+07 15119.4 GPRESSURE: 148400 3.34269e+13 -2.73279e+08 1243.56 -4.69634e+13 7.70908e+07 -923.054 3.72944e+13 3.94976e+07 15080.9 PRESSAVG: 148400 3.34269e+13 -2.73279e+08 2108.55 -4.69634e+13 7.70913e+07 -1195.7 3.72944e+13 3.94992e+07 14094.6 GPRESSAVG: 148400 3.34269e+13 -2.73279e+08 2107.61 -4.69634e+13 7.70913e+07 -1194.23 3.72944e+13 3.94992e+07 14087.8 ENERGY: 148400 7189.9538 13016.2376 5808.6041 88.9484 -31453.3150 99999999.9999 0.0000 0.0000 8390.4554 99999999.9999 299.5792 99999999.9999 99999999.9999 298.1569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148450 3.34269e+13 -2.73279e+08 2420.3 -4.69634e+13 7.70914e+07 -1218.45 3.72944e+13 3.94997e+07 13860.3 GPRESSURE: 148450 3.34269e+13 -2.73279e+08 2459.42 -4.69634e+13 7.70915e+07 -1257.95 3.72944e+13 3.94996e+07 13885.5 PRESSAVG: 148450 3.34269e+13 -2.73279e+08 2085.87 -4.69634e+13 7.70916e+07 -1197.28 3.72944e+13 3.94997e+07 14439 GPRESSAVG: 148450 3.34269e+13 -2.73279e+08 2089.21 -4.69634e+13 7.70916e+07 -1196.57 3.72944e+13 3.94997e+07 14434.7 ENERGY: 148450 7213.1536 12957.0857 5814.4174 86.8141 -31458.9952 99999999.9999 0.0000 0.0000 8400.7385 99999999.9999 299.9464 99999999.9999 99999999.9999 299.6841 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148500 3.34269e+13 -2.73278e+08 1223.01 -4.69634e+13 7.70916e+07 -1380.19 3.72944e+13 3.94987e+07 14135 GPRESSURE: 148500 3.34269e+13 -2.73278e+08 1176.16 -4.69634e+13 7.70916e+07 -1388.5 3.72944e+13 3.94986e+07 14103.2 PRESSAVG: 148500 3.34269e+13 -2.73279e+08 2003.48 -4.69634e+13 7.70915e+07 -1523.64 3.72944e+13 3.94997e+07 13896 GPRESSAVG: 148500 3.34269e+13 -2.73279e+08 2004.61 -4.69634e+13 7.70915e+07 -1524.53 3.72944e+13 3.94997e+07 13895.2 TIMING: 148500 CPU: 4994.39, 0.0334434/step Wall: 4994.39, 0.0334434/step, 0.952207 hours remaining, 71532 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148500 7249.6391 12875.4371 5819.8356 102.3925 -31451.3619 99999999.9999 0.0000 0.0000 8420.7940 99999999.9999 300.6624 99999999.9999 99999999.9999 298.1520 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148550 3.34269e+13 -2.73278e+08 1730.27 -4.69634e+13 7.70922e+07 -867.265 3.72944e+13 3.94993e+07 13774.6 GPRESSURE: 148550 3.34269e+13 -2.73278e+08 1648.75 -4.69634e+13 7.70922e+07 -872.316 3.72944e+13 3.94993e+07 13804.7 PRESSAVG: 148550 3.34269e+13 -2.73278e+08 1913.61 -4.69634e+13 7.70915e+07 -1222.88 3.72944e+13 3.94991e+07 14317.4 GPRESSAVG: 148550 3.34269e+13 -2.73278e+08 1909.96 -4.69634e+13 7.70915e+07 -1224.17 3.72944e+13 3.94991e+07 14313.7 ENERGY: 148550 7175.2905 12915.4246 5869.8602 93.3433 -31474.9694 99999999.9999 0.0000 0.0000 8410.8099 99999999.9999 300.3060 99999999.9999 99999999.9999 298.7766 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148600 3.34269e+13 -2.73279e+08 2458.75 -4.69634e+13 7.70915e+07 -1127.96 3.72944e+13 3.95006e+07 14419.7 GPRESSURE: 148600 3.34269e+13 -2.73279e+08 2525.03 -4.69634e+13 7.70915e+07 -1116.12 3.72944e+13 3.95006e+07 14373 PRESSAVG: 148600 3.34269e+13 -2.73279e+08 2067.79 -4.69634e+13 7.70915e+07 -1175.52 3.72944e+13 3.94995e+07 14331.2 GPRESSAVG: 148600 3.34269e+13 -2.73279e+08 2067.8 -4.69634e+13 7.70915e+07 -1174.64 3.72944e+13 3.94995e+07 14328.4 ENERGY: 148600 7176.3623 12964.6253 5860.1388 86.3711 -31487.5433 99999999.9999 0.0000 0.0000 8335.1825 99999999.9999 297.6057 99999999.9999 99999999.9999 298.3747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148650 3.34269e+13 -2.73279e+08 2523.32 -4.69634e+13 7.70908e+07 -1127.59 3.72944e+13 3.94996e+07 14864.9 GPRESSURE: 148650 3.34269e+13 -2.73279e+08 2568.85 -4.69634e+13 7.70908e+07 -1213.08 3.72944e+13 3.94997e+07 14898.5 PRESSAVG: 148650 3.34269e+13 -2.73278e+08 1805.12 -4.69634e+13 7.70915e+07 -958.793 3.72944e+13 3.94995e+07 14247.3 GPRESSAVG: 148650 3.34269e+13 -2.73278e+08 1803.28 -4.69634e+13 7.70915e+07 -961.152 3.72944e+13 3.94995e+07 14246.5 ENERGY: 148650 7211.2119 12923.5100 5864.0011 92.6055 -31482.2634 99999999.9999 0.0000 0.0000 8375.3741 99999999.9999 299.0407 99999999.9999 99999999.9999 297.9364 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148700 3.34269e+13 -2.73279e+08 1419.93 -4.69634e+13 7.70914e+07 -887.083 3.72944e+13 3.95004e+07 14656.6 GPRESSURE: 148700 3.34269e+13 -2.73279e+08 1417.44 -4.69634e+13 7.70914e+07 -907.745 3.72944e+13 3.95004e+07 14615.4 PRESSAVG: 148700 3.34269e+13 -2.73279e+08 2005.12 -4.69634e+13 7.70912e+07 -1268.88 3.72944e+13 3.94992e+07 14497 GPRESSAVG: 148700 3.34269e+13 -2.73279e+08 2008.13 -4.69634e+13 7.70912e+07 -1268.39 3.72944e+13 3.94992e+07 14494.3 ENERGY: 148700 7192.3243 12992.2742 5825.2116 93.2983 -31453.5528 99999999.9999 0.0000 0.0000 8261.6104 99999999.9999 294.9788 99999999.9999 99999999.9999 296.8224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148750 3.34269e+13 -2.73279e+08 1871.29 -4.69634e+13 7.7092e+07 -977.796 3.72944e+13 3.94987e+07 13898.8 GPRESSURE: 148750 3.34269e+13 -2.73279e+08 1854.35 -4.69634e+13 7.70919e+07 -985.126 3.72944e+13 3.94988e+07 13954.4 PRESSAVG: 148750 3.34269e+13 -2.73279e+08 1577.13 -4.69634e+13 7.70917e+07 -1136.81 3.72944e+13 3.95003e+07 14284.9 GPRESSAVG: 148750 3.34269e+13 -2.73279e+08 1573.72 -4.69634e+13 7.70917e+07 -1134.13 3.72944e+13 3.95003e+07 14281.4 ENERGY: 148750 7210.1057 12931.2066 5830.2214 93.3837 -31447.2295 99999999.9999 0.0000 0.0000 8340.1569 99999999.9999 297.7833 99999999.9999 99999999.9999 297.2672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148800 3.34269e+13 -2.73279e+08 1997.44 -4.69634e+13 7.70905e+07 -1250.92 3.72944e+13 3.95e+07 13623.5 GPRESSURE: 148800 3.34269e+13 -2.73279e+08 2011.66 -4.69634e+13 7.70906e+07 -1300.13 3.72944e+13 3.94999e+07 13589.5 PRESSAVG: 148800 3.34269e+13 -2.73279e+08 1786.57 -4.69634e+13 7.70914e+07 -1403.43 3.72944e+13 3.94992e+07 13937.9 GPRESSAVG: 148800 3.34269e+13 -2.73279e+08 1789.58 -4.69634e+13 7.70914e+07 -1410.13 3.72944e+13 3.94992e+07 13937 ENERGY: 148800 7179.7842 12966.5791 5816.4400 92.7352 -31457.8824 99999999.9999 0.0000 0.0000 8453.5366 99999999.9999 301.8315 99999999.9999 99999999.9999 298.2712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148850 3.34269e+13 -2.73278e+08 1966.33 -4.69634e+13 7.7091e+07 -1814.35 3.72944e+13 3.94991e+07 13740.9 GPRESSURE: 148850 3.34269e+13 -2.73279e+08 1960.34 -4.69634e+13 7.7091e+07 -1814.56 3.72944e+13 3.94991e+07 13743.5 PRESSAVG: 148850 3.34269e+13 -2.73279e+08 2067.76 -4.69634e+13 7.70913e+07 -1544.08 3.72944e+13 3.94993e+07 14376.6 GPRESSAVG: 148850 3.34269e+13 -2.73279e+08 2067.65 -4.69634e+13 7.70913e+07 -1538.26 3.72944e+13 3.94993e+07 14369.1 ENERGY: 148850 7231.7498 13031.3002 5840.7527 87.9771 -31446.7520 99999999.9999 0.0000 0.0000 8318.5650 99999999.9999 297.0124 99999999.9999 99999999.9999 298.0768 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148900 3.34269e+13 -2.73279e+08 1936.31 -4.69634e+13 7.70914e+07 -1385.42 3.72944e+13 3.95001e+07 15283.6 GPRESSURE: 148900 3.34269e+13 -2.73279e+08 1987.99 -4.69634e+13 7.70913e+07 -1409.02 3.72944e+13 3.95001e+07 15336.3 PRESSAVG: 148900 3.34269e+13 -2.73279e+08 2171.89 -4.69634e+13 7.70917e+07 -1586.32 3.72944e+13 3.94991e+07 14031.4 GPRESSAVG: 148900 3.34269e+13 -2.73279e+08 2172.39 -4.69634e+13 7.70917e+07 -1584.83 3.72944e+13 3.94991e+07 14030 ENERGY: 148900 7238.6371 12948.2268 5835.8933 83.4720 -31452.0236 99999999.9999 0.0000 0.0000 8374.4287 99999999.9999 299.0070 99999999.9999 99999999.9999 298.6791 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 148950 3.34269e+13 -2.73278e+08 1654.56 -4.69634e+13 7.70909e+07 -651.574 3.72944e+13 3.9499e+07 13779.3 GPRESSURE: 148950 3.34269e+13 -2.73278e+08 1594.96 -4.69634e+13 7.70909e+07 -647.447 3.72944e+13 3.9499e+07 13766.9 PRESSAVG: 148950 3.34269e+13 -2.73278e+08 1511.97 -4.69634e+13 7.70919e+07 -1075.43 3.72944e+13 3.94992e+07 14397.8 GPRESSAVG: 148950 3.34269e+13 -2.73278e+08 1510.27 -4.69634e+13 7.70919e+07 -1073.84 3.72944e+13 3.94992e+07 14394.4 ENERGY: 148950 7207.5508 13005.7426 5807.9729 93.3257 -31453.7042 99999999.9999 0.0000 0.0000 8342.6426 99999999.9999 297.8721 99999999.9999 99999999.9999 298.5646 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149000 3.34269e+13 -2.73279e+08 2117.62 -4.69634e+13 7.70906e+07 -1410.31 3.72944e+13 3.9499e+07 14627.3 GPRESSURE: 149000 3.34269e+13 -2.73279e+08 2127.08 -4.69634e+13 7.70906e+07 -1408.24 3.72944e+13 3.94989e+07 14626.7 PRESSAVG: 149000 3.34269e+13 -2.73279e+08 1746.49 -4.69634e+13 7.70912e+07 -1203.88 3.72944e+13 3.94997e+07 14397.8 GPRESSAVG: 149000 3.34269e+13 -2.73279e+08 1744.56 -4.69634e+13 7.70912e+07 -1207.89 3.72944e+13 3.94997e+07 14393.5 TIMING: 149000 CPU: 5011.13, 0.0334746/step Wall: 5011.13, 0.0334746/step, 0.948447 hours remaining, 71627 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149000 7171.6520 13034.8724 5831.6212 83.2483 -31453.6688 99999999.9999 0.0000 0.0000 8443.9421 99999999.9999 301.4889 99999999.9999 99999999.9999 299.2323 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 PRESSURE: 149050 3.34269e+13 -2.73279e+08 1437.63 -4.69634e+13 7.70918e+07 -791.399 3.72944e+13 3.95006e+07 14174.4 GPRESSURE: 149050 3.34269e+13 -2.73279e+08 1461.13 -4.69634e+13 7.70918e+07 -813.531 3.72944e+13 3.95006e+07 14187.9 PRESSAVG: 149050 3.34269e+13 -2.73279e+08 1886.43 -4.69634e+13 7.70915e+07 -1080.01 3.72944e+13 3.94989e+07 14230.9 GPRESSAVG: 149050 3.34269e+13 -2.73279e+08 1892.92 -4.69634e+13 7.70915e+07 -1086.29 3.72944e+13 3.94989e+07 14225.7 ENERGY: 149050 7217.6256 12948.9059 5784.3611 89.9764 -31443.0155 99999999.9999 0.0000 0.0000 8404.7308 99999999.9999 300.0889 99999999.9999 99999999.9999 298.5978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149100 3.34269e+13 -2.7328e+08 2502.27 -4.69634e+13 7.70919e+07 -1255.38 3.72944e+13 3.94997e+07 14392.2 GPRESSURE: 149100 3.34269e+13 -2.7328e+08 2406.45 -4.69634e+13 7.70919e+07 -1269.84 3.72944e+13 3.94997e+07 14418.3 PRESSAVG: 149100 3.34269e+13 -2.73279e+08 2108.42 -4.69634e+13 7.70917e+07 -1411.27 3.72944e+13 3.94994e+07 14078.2 GPRESSAVG: 149100 3.34269e+13 -2.73279e+08 2098.49 -4.69634e+13 7.70917e+07 -1409.39 3.72944e+13 3.94995e+07 14071.1 ENERGY: 149100 7181.6298 12958.2789 5788.2850 88.8731 -31436.6345 99999999.9999 0.0000 0.0000 8388.7444 99999999.9999 299.5181 99999999.9999 99999999.9999 299.0394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149150 3.34269e+13 -2.73278e+08 1456.21 -4.69634e+13 7.70921e+07 -1391.92 3.72944e+13 3.94994e+07 13434.3 GPRESSURE: 149150 3.34269e+13 -2.73278e+08 1467.66 -4.69634e+13 7.70921e+07 -1377.8 3.72944e+13 3.94994e+07 13517.1 PRESSAVG: 149150 3.34269e+13 -2.73279e+08 2063.91 -4.69634e+13 7.70916e+07 -1170.48 3.72944e+13 3.94998e+07 14348.8 GPRESSAVG: 149150 3.34269e+13 -2.73279e+08 2070.18 -4.69634e+13 7.70916e+07 -1169.38 3.72944e+13 3.94998e+07 14349 ENERGY: 149150 7166.4844 13014.4501 5769.2944 89.9738 -31426.5439 99999999.9999 0.0000 0.0000 8303.3550 99999999.9999 296.4693 99999999.9999 99999999.9999 297.8016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149200 3.34269e+13 -2.73278e+08 1527.47 -4.69634e+13 7.70916e+07 -1403.47 3.72944e+13 3.95002e+07 12660.5 GPRESSURE: 149200 3.34269e+13 -2.73278e+08 1540.69 -4.69634e+13 7.70915e+07 -1385.96 3.72944e+13 3.95002e+07 12675.6 PRESSAVG: 149200 3.34269e+13 -2.73279e+08 1964.59 -4.69634e+13 7.70913e+07 -1309.71 3.72944e+13 3.94995e+07 14084.3 GPRESSAVG: 149200 3.34269e+13 -2.73279e+08 1960.79 -4.69634e+13 7.70913e+07 -1310.56 3.72944e+13 3.94995e+07 14083.6 ENERGY: 149200 7199.6890 12953.1875 5760.1086 90.6983 -31422.3144 99999999.9999 0.0000 0.0000 8351.8499 99999999.9999 298.2008 99999999.9999 99999999.9999 296.8827 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149250 3.34269e+13 -2.73278e+08 1411.37 -4.69634e+13 7.70912e+07 -1197.05 3.72944e+13 3.94988e+07 15277.8 GPRESSURE: 149250 3.34269e+13 -2.73278e+08 1357.47 -4.69634e+13 7.70912e+07 -1171.94 3.72944e+13 3.94988e+07 15214.2 PRESSAVG: 149250 3.34269e+13 -2.73278e+08 1639.12 -4.69634e+13 7.70912e+07 -1229.07 3.72944e+13 3.94994e+07 14437.7 GPRESSAVG: 149250 3.34269e+13 -2.73278e+08 1643.11 -4.69634e+13 7.70912e+07 -1222.51 3.72944e+13 3.94994e+07 14434.4 ENERGY: 149250 7225.6927 12972.3576 5737.8001 89.5786 -31417.9371 99999999.9999 0.0000 0.0000 8400.5873 99999999.9999 299.9410 99999999.9999 99999999.9999 298.0047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149300 3.34269e+13 -2.73279e+08 1547.13 -4.69634e+13 7.70912e+07 -1502.73 3.72944e+13 3.94987e+07 13475.5 GPRESSURE: 149300 3.34269e+13 -2.73279e+08 1585.3 -4.69634e+13 7.70912e+07 -1458.66 3.72944e+13 3.94986e+07 13426.6 PRESSAVG: 149300 3.34269e+13 -2.73279e+08 1881.54 -4.69634e+13 7.70913e+07 -1386.7 3.72944e+13 3.94993e+07 14368.2 GPRESSAVG: 149300 3.34269e+13 -2.73279e+08 1878.63 -4.69634e+13 7.70913e+07 -1390.51 3.72944e+13 3.94993e+07 14361 ENERGY: 149300 7146.7259 13033.7944 5797.3172 90.7254 -31475.1053 99999999.9999 0.0000 0.0000 8297.0199 99999999.9999 296.2431 99999999.9999 99999999.9999 297.3731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149350 3.34269e+13 -2.7328e+08 2332.05 -4.69634e+13 7.70918e+07 -1089.45 3.72944e+13 3.94982e+07 15038.6 GPRESSURE: 149350 3.34269e+13 -2.7328e+08 2395.45 -4.69634e+13 7.70917e+07 -1045.37 3.72944e+13 3.94982e+07 15089.4 PRESSAVG: 149350 3.34269e+13 -2.73279e+08 1834.07 -4.69634e+13 7.70914e+07 -1253.35 3.72944e+13 3.94999e+07 14530.4 GPRESSAVG: 149350 3.34269e+13 -2.73279e+08 1834.65 -4.69634e+13 7.70914e+07 -1248.28 3.72944e+13 3.94999e+07 14527.1 ENERGY: 149350 7160.4691 12923.9428 5767.9373 90.8531 -31449.9546 99999999.9999 0.0000 0.0000 8354.7317 99999999.9999 298.3037 99999999.9999 99999999.9999 295.2124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149400 3.34269e+13 -2.73279e+08 2108.17 -4.69634e+13 7.70919e+07 -1200.3 3.72944e+13 3.95004e+07 14050.7 GPRESSURE: 149400 3.34269e+13 -2.73278e+08 2086.66 -4.69634e+13 7.70918e+07 -1252.33 3.72944e+13 3.95004e+07 14014.7 PRESSAVG: 149400 3.34269e+13 -2.73279e+08 2187.24 -4.69634e+13 7.70919e+07 -1236.03 3.72944e+13 3.94992e+07 14013.6 GPRESSAVG: 149400 3.34269e+13 -2.73279e+08 2186.46 -4.69634e+13 7.70919e+07 -1238.25 3.72944e+13 3.94992e+07 14014.2 ENERGY: 149400 7214.0965 12916.0663 5796.1246 86.3976 -31464.8131 99999999.9999 0.0000 0.0000 8275.3338 99999999.9999 295.4688 99999999.9999 99999999.9999 295.2999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149450 3.34269e+13 -2.73279e+08 1523.12 -4.69634e+13 7.70915e+07 -1713.15 3.72944e+13 3.95014e+07 13736.7 GPRESSURE: 149450 3.34269e+13 -2.73279e+08 1473.6 -4.69634e+13 7.70916e+07 -1689.85 3.72944e+13 3.95013e+07 13734.8 PRESSAVG: 149450 3.34269e+13 -2.73278e+08 2040.59 -4.69634e+13 7.70911e+07 -1109.63 3.72944e+13 3.94993e+07 14433.3 GPRESSAVG: 149450 3.34269e+13 -2.73278e+08 2034.7 -4.69634e+13 7.70911e+07 -1108.07 3.72944e+13 3.94993e+07 14429.2 ENERGY: 149450 7246.0030 12855.9665 5786.0570 96.2797 -31474.5819 99999999.9999 0.0000 0.0000 8350.1331 99999999.9999 298.1395 99999999.9999 99999999.9999 295.3797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149500 3.34269e+13 -2.73278e+08 2039.22 -4.69634e+13 7.70911e+07 -1948.27 3.72944e+13 3.94984e+07 13806.7 GPRESSURE: 149500 3.34269e+13 -2.73278e+08 2135.65 -4.69634e+13 7.7091e+07 -1880.73 3.72944e+13 3.94984e+07 13785.8 PRESSAVG: 149500 3.34269e+13 -2.73279e+08 1745.12 -4.69634e+13 7.70914e+07 -1308.17 3.72944e+13 3.94993e+07 14201.1 GPRESSAVG: 149500 3.34269e+13 -2.73279e+08 1751.12 -4.69634e+13 7.70914e+07 -1304.35 3.72944e+13 3.94993e+07 14196.6 TIMING: 149500 CPU: 5027.83, 0.0334111/step Wall: 5027.83, 0.0334111/step, 0.942006 hours remaining, 71549 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149500 7207.5618 12899.2048 5804.9887 86.7109 -31454.3187 99999999.9999 0.0000 0.0000 8232.4455 99999999.9999 293.9375 99999999.9999 99999999.9999 294.1942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149550 3.34269e+13 -2.73278e+08 1561.36 -4.69634e+13 7.70913e+07 -1002.35 3.72944e+13 3.95012e+07 14703.5 GPRESSURE: 149550 3.34269e+13 -2.73278e+08 1524.38 -4.69634e+13 7.70912e+07 -1005.15 3.72944e+13 3.95011e+07 14669.8 PRESSAVG: 149550 3.34269e+13 -2.73278e+08 2142.38 -4.69634e+13 7.70912e+07 -1472.22 3.72944e+13 3.94994e+07 14186.9 GPRESSAVG: 149550 3.34269e+13 -2.73278e+08 2144.36 -4.69634e+13 7.70912e+07 -1472.67 3.72944e+13 3.94994e+07 14177.6 ENERGY: 149550 7152.5205 12910.4062 5854.3493 79.5159 -31447.5221 99999999.9999 0.0000 0.0000 8323.8448 99999999.9999 297.2009 99999999.9999 99999999.9999 295.7636 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149600 3.34269e+13 -2.73279e+08 967.545 -4.69634e+13 7.7092e+07 -1506.28 3.72944e+13 3.94981e+07 13954.4 GPRESSURE: 149600 3.34269e+13 -2.73279e+08 972.297 -4.69634e+13 7.7092e+07 -1489 3.72944e+13 3.9498e+07 14000.9 PRESSAVG: 149600 3.34269e+13 -2.73278e+08 1637.83 -4.69634e+13 7.70913e+07 -1067.22 3.72944e+13 3.94992e+07 14434.4 GPRESSAVG: 149600 3.34269e+13 -2.73278e+08 1632.62 -4.69634e+13 7.70913e+07 -1070.94 3.72944e+13 3.94992e+07 14435.9 ENERGY: 149600 7210.3338 12986.6087 5823.0296 73.3644 -31426.9650 99999999.9999 0.0000 0.0000 8213.7008 99999999.9999 293.2682 99999999.9999 99999999.9999 295.0667 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149650 3.34269e+13 -2.73279e+08 1637.74 -4.69634e+13 7.70913e+07 -1829.3 3.72944e+13 3.94976e+07 15088.7 GPRESSURE: 149650 3.34269e+13 -2.73279e+08 1701.62 -4.69634e+13 7.70913e+07 -1863.53 3.72944e+13 3.94977e+07 15073.2 PRESSAVG: 149650 3.34269e+13 -2.73279e+08 1757.95 -4.69634e+13 7.70913e+07 -1159.72 3.72944e+13 3.94997e+07 14338.1 GPRESSAVG: 149650 3.34269e+13 -2.73279e+08 1761.86 -4.69634e+13 7.70913e+07 -1159.67 3.72944e+13 3.94997e+07 14333.5 ENERGY: 149650 7208.8329 12921.9265 5794.6177 82.4396 -31432.0823 99999999.9999 0.0000 0.0000 8320.3245 99999999.9999 297.0752 99999999.9999 99999999.9999 295.2938 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149700 3.34269e+13 -2.73281e+08 1645.71 -4.69634e+13 7.70927e+07 -2156 3.72944e+13 3.94982e+07 14315.2 GPRESSURE: 149700 3.34269e+13 -2.73281e+08 1633.3 -4.69634e+13 7.70926e+07 -2124.58 3.72944e+13 3.94982e+07 14273.5 PRESSAVG: 149700 3.34269e+13 -2.73279e+08 1842.45 -4.69634e+13 7.70917e+07 -1265.66 3.72944e+13 3.94995e+07 14251.8 GPRESSAVG: 149700 3.34269e+13 -2.73279e+08 1843.93 -4.69634e+13 7.70917e+07 -1265.99 3.72944e+13 3.94995e+07 14245.5 ENERGY: 149700 7154.5260 12957.7616 5789.3875 88.1670 -31447.5027 99999999.9999 0.0000 0.0000 8280.1422 99999999.9999 295.6405 99999999.9999 99999999.9999 296.3135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149750 3.34269e+13 -2.73279e+08 3296.37 -4.69634e+13 7.70911e+07 -1937.03 3.72944e+13 3.94975e+07 14804.5 GPRESSURE: 149750 3.34269e+13 -2.73279e+08 3316.23 -4.69634e+13 7.70912e+07 -1972.51 3.72944e+13 3.94975e+07 14827.8 PRESSAVG: 149750 3.34269e+13 -2.73279e+08 1987.58 -4.69634e+13 7.70917e+07 -1266.74 3.72944e+13 3.94992e+07 14140.4 GPRESSAVG: 149750 3.34269e+13 -2.73279e+08 1983.72 -4.69634e+13 7.70916e+07 -1261.28 3.72944e+13 3.94992e+07 14136.9 ENERGY: 149750 7221.9657 12952.6261 5783.3290 84.7510 -31496.4586 99999999.9999 0.0000 0.0000 8343.0458 99999999.9999 297.8865 99999999.9999 99999999.9999 296.1345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149800 3.34269e+13 -2.73279e+08 1325.83 -4.69634e+13 7.70916e+07 -605.225 3.72944e+13 3.94995e+07 14353.8 GPRESSURE: 149800 3.34269e+13 -2.73279e+08 1365.36 -4.69634e+13 7.70916e+07 -657.391 3.72944e+13 3.94995e+07 14371.4 PRESSAVG: 149800 3.34269e+13 -2.73278e+08 1936.22 -4.69634e+13 7.70914e+07 -1474.18 3.72944e+13 3.94997e+07 14243.3 GPRESSAVG: 149800 3.34269e+13 -2.73278e+08 1940.64 -4.69634e+13 7.70914e+07 -1479.37 3.72944e+13 3.94997e+07 14237.6 ENERGY: 149800 7171.4691 12953.3512 5784.5151 80.0679 -31480.0691 99999999.9999 0.0000 0.0000 8286.8909 99999999.9999 295.8815 99999999.9999 99999999.9999 296.5966 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149850 3.34269e+13 -2.73278e+08 2389.14 -4.69634e+13 7.70923e+07 -1068.96 3.72944e+13 3.95004e+07 14656.3 GPRESSURE: 149850 3.34269e+13 -2.73278e+08 2316.78 -4.69634e+13 7.70922e+07 -1043.91 3.72944e+13 3.95005e+07 14650.1 PRESSAVG: 149850 3.34269e+13 -2.73279e+08 1988.62 -4.69634e+13 7.70914e+07 -1169.23 3.72944e+13 3.94992e+07 14295.4 GPRESSAVG: 149850 3.34269e+13 -2.73279e+08 1990.39 -4.69634e+13 7.70914e+07 -1168.45 3.72944e+13 3.94992e+07 14296.3 ENERGY: 149850 7163.7364 12941.1351 5811.9498 81.2342 -31472.3693 99999999.9999 0.0000 0.0000 8355.3910 99999999.9999 298.3272 99999999.9999 99999999.9999 296.2897 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149900 3.34269e+13 -2.73279e+08 1786.56 -4.69634e+13 7.70907e+07 -616.052 3.72944e+13 3.94999e+07 13477.2 GPRESSURE: 149900 3.34269e+13 -2.73279e+08 1887.32 -4.69634e+13 7.70907e+07 -620.444 3.72944e+13 3.94999e+07 13458.7 PRESSAVG: 149900 3.34269e+13 -2.73278e+08 2150.97 -4.69634e+13 7.70915e+07 -1195.36 3.72944e+13 3.94997e+07 14393 GPRESSAVG: 149900 3.34269e+13 -2.73278e+08 2152.13 -4.69634e+13 7.70915e+07 -1190.34 3.72944e+13 3.94997e+07 14387.5 ENERGY: 149900 7226.6278 12940.6485 5806.9489 80.0521 -31448.2718 99999999.9999 0.0000 0.0000 8329.4100 99999999.9999 297.3996 99999999.9999 99999999.9999 296.2749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 149950 3.34269e+13 -2.73279e+08 1398.5 -4.69634e+13 7.70916e+07 -1298.95 3.72944e+13 3.95008e+07 13140.1 GPRESSURE: 149950 3.34269e+13 -2.73279e+08 1463.7 -4.69634e+13 7.70916e+07 -1267.97 3.72944e+13 3.95008e+07 13176.9 PRESSAVG: 149950 3.34269e+13 -2.73279e+08 1763.78 -4.69634e+13 7.70918e+07 -1309.16 3.72944e+13 3.94992e+07 14256 GPRESSAVG: 149950 3.34269e+13 -2.73279e+08 1766.89 -4.69634e+13 7.70918e+07 -1313.71 3.72944e+13 3.94992e+07 14251 ENERGY: 149950 7221.4877 12977.1481 5822.9146 94.3297 -31454.5230 99999999.9999 0.0000 0.0000 8177.0573 99999999.9999 291.9599 99999999.9999 99999999.9999 294.8890 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 150000 3.34269e+13 -2.73278e+08 2007.55 -4.69634e+13 7.7091e+07 -1272.47 3.72944e+13 3.94994e+07 15178.4 GPRESSURE: 150000 3.34269e+13 -2.73278e+08 1936.71 -4.69634e+13 7.70911e+07 -1220.12 3.72944e+13 3.94994e+07 15206.1 PRESSAVG: 150000 3.34269e+13 -2.73279e+08 1942.66 -4.69634e+13 7.70914e+07 -1457.01 3.72944e+13 3.94994e+07 14525.5 GPRESSAVG: 150000 3.34269e+13 -2.73279e+08 1940.48 -4.69634e+13 7.70914e+07 -1457.75 3.72944e+13 3.94994e+07 14523.5 TIMING: 150000 CPU: 5044.48, 0.0332901/step Wall: 5044.48, 0.0332901/step, 0.933972 hours remaining, 71674 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 7153.1763 12983.1603 5854.8274 91.2523 -31441.4194 99999999.9999 0.0000 0.0000 8175.2808 99999999.9999 291.8964 99999999.9999 99999999.9999 293.9982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150050 3.34269e+13 -2.73278e+08 1686.16 -4.69634e+13 7.70924e+07 -1058.41 3.72944e+13 3.94987e+07 13580.1 GPRESSURE: 150050 3.34269e+13 -2.73278e+08 1723.76 -4.69634e+13 7.70924e+07 -1003.23 3.72944e+13 3.94986e+07 13581.3 PRESSAVG: 150050 3.34269e+13 -2.73279e+08 1483.88 -4.69634e+13 7.70916e+07 -1316.4 3.72944e+13 3.94995e+07 14176.2 GPRESSAVG: 150050 3.34269e+13 -2.73279e+08 1484.73 -4.69634e+13 7.70916e+07 -1314.17 3.72944e+13 3.94995e+07 14166.8 ENERGY: 150050 7197.6911 12895.7264 5803.6849 88.6088 -31444.8675 99999999.9999 0.0000 0.0000 8253.1033 99999999.9999 294.6751 99999999.9999 99999999.9999 294.1782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150100 3.34269e+13 -2.73278e+08 2473.19 -4.69634e+13 7.70912e+07 -834.017 3.72944e+13 3.94995e+07 14966.8 GPRESSURE: 150100 3.34269e+13 -2.73278e+08 2494.39 -4.69634e+13 7.70912e+07 -834.506 3.72944e+13 3.94996e+07 15011.8 PRESSAVG: 150100 3.34269e+13 -2.73279e+08 2120.38 -4.69634e+13 7.70916e+07 -1369.41 3.72944e+13 3.94992e+07 14187.1 GPRESSAVG: 150100 3.34269e+13 -2.73279e+08 2123.44 -4.69634e+13 7.70916e+07 -1369.21 3.72944e+13 3.94992e+07 14187.6 ENERGY: 150100 7180.5960 12983.7865 5784.8736 94.7779 -31459.4691 99999999.9999 0.0000 0.0000 8225.7342 99999999.9999 293.6979 99999999.9999 99999999.9999 294.3208 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150150 3.34269e+13 -2.73279e+08 1878.7 -4.69634e+13 7.70912e+07 -1619.27 3.72944e+13 3.94975e+07 14814.5 GPRESSURE: 150150 3.34269e+13 -2.73279e+08 1888.37 -4.69634e+13 7.70912e+07 -1589.55 3.72944e+13 3.94975e+07 14854.1 PRESSAVG: 150150 3.34269e+13 -2.73278e+08 1896.17 -4.69634e+13 7.70915e+07 -1215.3 3.72944e+13 3.94993e+07 14432.3 GPRESSAVG: 150150 3.34269e+13 -2.73278e+08 1890.99 -4.69634e+13 7.70915e+07 -1216.03 3.72944e+13 3.94993e+07 14428.9 ENERGY: 150150 7204.1806 12984.0010 5793.7381 99.8785 -31466.8764 99999999.9999 0.0000 0.0000 8195.8750 99999999.9999 292.6318 99999999.9999 99999999.9999 293.7980 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150200 3.34269e+13 -2.73279e+08 1998.43 -4.69634e+13 7.70911e+07 -1035.13 3.72944e+13 3.94987e+07 15279.1 GPRESSURE: 150200 3.34269e+13 -2.73279e+08 2001.81 -4.69634e+13 7.70911e+07 -1084.34 3.72944e+13 3.94987e+07 15261.1 PRESSAVG: 150200 3.34269e+13 -2.73279e+08 2228.9 -4.69634e+13 7.70911e+07 -1237 3.72944e+13 3.94997e+07 14347.1 GPRESSAVG: 150200 3.34269e+13 -2.73279e+08 2231.19 -4.69634e+13 7.70911e+07 -1240.07 3.72944e+13 3.94997e+07 14341.7 ENERGY: 150200 7145.7175 12966.8713 5793.0395 90.1399 -31477.0163 99999999.9999 0.0000 0.0000 8292.5071 99999999.9999 296.0820 99999999.9999 99999999.9999 294.9193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150250 3.34269e+13 -2.73278e+08 1903.52 -4.69634e+13 7.70915e+07 -1575.77 3.72944e+13 3.94992e+07 13838.3 GPRESSURE: 150250 3.34269e+13 -2.73278e+08 1858.13 -4.69634e+13 7.70915e+07 -1623.13 3.72944e+13 3.94992e+07 13818.4 PRESSAVG: 150250 3.34269e+13 -2.73279e+08 1707.11 -4.69634e+13 7.70912e+07 -1117.88 3.72944e+13 3.94995e+07 14498 GPRESSAVG: 150250 3.34269e+13 -2.73279e+08 1707.19 -4.69634e+13 7.70912e+07 -1117.61 3.72944e+13 3.94995e+07 14494.4 ENERGY: 150250 7138.0467 12904.1872 5796.4088 86.9162 -31461.6129 99999999.9999 0.0000 0.0000 8379.2846 99999999.9999 299.1803 99999999.9999 99999999.9999 294.8901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150300 3.34269e+13 -2.73278e+08 1934.04 -4.69634e+13 7.70904e+07 -862.568 3.72944e+13 3.95009e+07 13877.2 GPRESSURE: 150300 3.34269e+13 -2.73278e+08 1892.26 -4.69634e+13 7.70904e+07 -843.149 3.72944e+13 3.95008e+07 13932.5 PRESSAVG: 150300 3.34269e+13 -2.73278e+08 1810.76 -4.69634e+13 7.70914e+07 -1217.61 3.72944e+13 3.94993e+07 14062.1 GPRESSAVG: 150300 3.34269e+13 -2.73278e+08 1812.9 -4.69634e+13 7.70914e+07 -1216.44 3.72944e+13 3.94993e+07 14060.9 ENERGY: 150300 7144.8288 12951.0335 5838.0327 96.8433 -31454.7337 99999999.9999 0.0000 0.0000 8267.1411 99999999.9999 295.1763 99999999.9999 99999999.9999 296.1494 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150350 3.34269e+13 -2.73278e+08 1436.29 -4.69634e+13 7.70917e+07 -1165.27 3.72944e+13 3.95004e+07 13058.4 GPRESSURE: 150350 3.34269e+13 -2.73278e+08 1449.34 -4.69634e+13 7.70917e+07 -1232.86 3.72944e+13 3.95003e+07 13054.4 PRESSAVG: 150350 3.34269e+13 -2.73279e+08 1756.92 -4.69634e+13 7.70912e+07 -1224.61 3.72944e+13 3.94996e+07 13974.1 GPRESSAVG: 150350 3.34269e+13 -2.73279e+08 1757.15 -4.69634e+13 7.70912e+07 -1226.57 3.72944e+13 3.94996e+07 13970.6 ENERGY: 150350 7131.6590 12899.2054 5833.5405 91.0270 -31448.9790 99999999.9999 0.0000 0.0000 8325.0732 99999999.9999 297.2447 99999999.9999 99999999.9999 295.1525 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150400 3.34269e+13 -2.73278e+08 2624 -4.69634e+13 7.7091e+07 -939.657 3.72944e+13 3.94997e+07 14437.3 GPRESSURE: 150400 3.34269e+13 -2.73278e+08 2631.9 -4.69634e+13 7.70911e+07 -889.081 3.72944e+13 3.94997e+07 14412.7 PRESSAVG: 150400 3.34269e+13 -2.73279e+08 2199.59 -4.69634e+13 7.70918e+07 -1168.2 3.72944e+13 3.94996e+07 14062.7 GPRESSAVG: 150400 3.34269e+13 -2.73279e+08 2199.35 -4.69634e+13 7.70918e+07 -1166.14 3.72944e+13 3.94996e+07 14057.2 ENERGY: 150400 7198.0330 12887.2672 5821.6495 101.5241 -31487.0894 99999999.9999 0.0000 0.0000 8360.1482 99999999.9999 298.4971 99999999.9999 99999999.9999 295.5008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150450 3.34269e+13 -2.73279e+08 2219.08 -4.69634e+13 7.70911e+07 -2015.69 3.72944e+13 3.94998e+07 12793.6 GPRESSURE: 150450 3.34269e+13 -2.73279e+08 2271.17 -4.69634e+13 7.70911e+07 -2012.23 3.72944e+13 3.94998e+07 12770.5 PRESSAVG: 150450 3.34269e+13 -2.73279e+08 1846.25 -4.69634e+13 7.70912e+07 -1338.07 3.72944e+13 3.94994e+07 14380.5 GPRESSAVG: 150450 3.34269e+13 -2.73279e+08 1848.75 -4.69634e+13 7.70912e+07 -1337.17 3.72944e+13 3.94994e+07 14378.7 ENERGY: 150450 7155.4698 12898.4651 5822.5258 91.7217 -31447.1791 99999999.9999 0.0000 0.0000 8331.8405 99999999.9999 297.4864 99999999.9999 99999999.9999 295.8741 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150500 3.34269e+13 -2.7328e+08 2621.68 -4.69634e+13 7.7092e+07 -584.546 3.72944e+13 3.94991e+07 14689.3 GPRESSURE: 150500 3.34269e+13 -2.7328e+08 2616.5 -4.69634e+13 7.7092e+07 -609.363 3.72944e+13 3.9499e+07 14682.2 PRESSAVG: 150500 3.34269e+13 -2.73279e+08 2031.27 -4.69634e+13 7.70918e+07 -1177.12 3.72944e+13 3.94993e+07 14310.6 GPRESSAVG: 150500 3.34269e+13 -2.73279e+08 2031.92 -4.69634e+13 7.70918e+07 -1174.3 3.72944e+13 3.94993e+07 14309.2 TIMING: 150500 CPU: 5061.17, 0.0333769/step Wall: 5061.17, 0.0333769/step, 0.931772 hours remaining, 71478 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150500 7211.8811 13040.5181 5832.4759 93.1818 -31476.0036 99999999.9999 0.0000 0.0000 8240.4332 99999999.9999 294.2227 99999999.9999 99999999.9999 295.7286 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150550 3.34269e+13 -2.73278e+08 1948.94 -4.69634e+13 7.70913e+07 -1305.68 3.72944e+13 3.94975e+07 14475.1 GPRESSURE: 150550 3.34269e+13 -2.73278e+08 1944.46 -4.69634e+13 7.70913e+07 -1258.53 3.72944e+13 3.94976e+07 14523.9 PRESSAVG: 150550 3.34269e+13 -2.73278e+08 1816.81 -4.69634e+13 7.70914e+07 -1126.05 3.72944e+13 3.94988e+07 14338.1 GPRESSAVG: 150550 3.34269e+13 -2.73278e+08 1813.61 -4.69634e+13 7.70914e+07 -1126.75 3.72944e+13 3.94988e+07 14334 ENERGY: 150550 7182.2474 12975.5396 5795.2196 92.0636 -31470.4572 99999999.9999 0.0000 0.0000 8385.1001 99999999.9999 299.3880 99999999.9999 99999999.9999 297.0057 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150600 3.34269e+13 -2.73278e+08 2569.4 -4.69634e+13 7.70916e+07 -2157.15 3.72944e+13 3.94987e+07 14583 GPRESSURE: 150600 3.34269e+13 -2.73278e+08 2541.62 -4.69634e+13 7.70916e+07 -2142.18 3.72944e+13 3.94987e+07 14561 PRESSAVG: 150600 3.34269e+13 -2.73278e+08 1899.43 -4.69634e+13 7.70914e+07 -1539.62 3.72944e+13 3.94994e+07 14470.4 GPRESSAVG: 150600 3.34269e+13 -2.73278e+08 1900.94 -4.69634e+13 7.70914e+07 -1539.48 3.72944e+13 3.94994e+07 14467.7 ENERGY: 150600 7202.1733 13033.0106 5805.0502 90.8458 -31460.0770 99999999.9999 0.0000 0.0000 8317.6352 99999999.9999 296.9792 99999999.9999 99999999.9999 298.1374 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150650 3.34269e+13 -2.73279e+08 2081.3 -4.69634e+13 7.70913e+07 -1092.79 3.72944e+13 3.94998e+07 15061.9 GPRESSURE: 150650 3.34269e+13 -2.73279e+08 1963.34 -4.69634e+13 7.70914e+07 -1076.57 3.72944e+13 3.94998e+07 15035.2 PRESSAVG: 150650 3.34269e+13 -2.73279e+08 2114.38 -4.69634e+13 7.70912e+07 -1675.08 3.72944e+13 3.94992e+07 14392.6 GPRESSAVG: 150650 3.34269e+13 -2.73279e+08 2111.53 -4.69634e+13 7.70912e+07 -1678.34 3.72944e+13 3.94992e+07 14388.1 ENERGY: 150650 7187.2948 12990.4777 5785.6566 89.7005 -31466.3139 99999999.9999 0.0000 0.0000 8357.5538 99999999.9999 298.4045 99999999.9999 99999999.9999 296.8949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150700 3.34269e+13 -2.73279e+08 1964.5 -4.69634e+13 7.70918e+07 -961.462 3.72944e+13 3.9498e+07 13568.7 GPRESSURE: 150700 3.34269e+13 -2.73279e+08 1936.57 -4.69634e+13 7.70918e+07 -929.865 3.72944e+13 3.9498e+07 13515.2 PRESSAVG: 150700 3.34269e+13 -2.73278e+08 1858.98 -4.69634e+13 7.70914e+07 -996.12 3.72944e+13 3.94993e+07 14316.9 GPRESSAVG: 150700 3.34269e+13 -2.73278e+08 1860.85 -4.69634e+13 7.70914e+07 -994.436 3.72944e+13 3.94993e+07 14314.2 ENERGY: 150700 7188.7016 13019.3601 5802.1314 94.8405 -31453.2546 99999999.9999 0.0000 0.0000 8281.6242 99999999.9999 295.6934 99999999.9999 99999999.9999 296.9445 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150750 3.34269e+13 -2.7328e+08 2165.86 -4.69634e+13 7.70917e+07 -1318.93 3.72944e+13 3.94994e+07 13957.5 GPRESSURE: 150750 3.34269e+13 -2.7328e+08 2109.64 -4.69634e+13 7.70917e+07 -1359.67 3.72944e+13 3.94995e+07 13910.6 PRESSAVG: 150750 3.34269e+13 -2.73279e+08 1993.53 -4.69634e+13 7.70916e+07 -1058.05 3.72944e+13 3.94996e+07 14149.2 GPRESSAVG: 150750 3.34269e+13 -2.73279e+08 1992.18 -4.69634e+13 7.70916e+07 -1055.97 3.72944e+13 3.94996e+07 14141.9 ENERGY: 150750 7229.7456 13107.4363 5786.2512 88.5030 -31465.6008 99999999.9999 0.0000 0.0000 8274.8865 99999999.9999 295.4528 99999999.9999 99999999.9999 297.6947 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150800 3.34269e+13 -2.73279e+08 2251.97 -4.69634e+13 7.70914e+07 -1169.02 3.72944e+13 3.94997e+07 14912 GPRESSURE: 150800 3.34269e+13 -2.73279e+08 2178.57 -4.69634e+13 7.70914e+07 -1294.28 3.72944e+13 3.94995e+07 14991.3 PRESSAVG: 150800 3.34269e+13 -2.73279e+08 1641.91 -4.69634e+13 7.70913e+07 -1127.97 3.72944e+13 3.94994e+07 14320.9 GPRESSAVG: 150800 3.34269e+13 -2.73279e+08 1643.06 -4.69634e+13 7.70913e+07 -1131.19 3.72944e+13 3.94994e+07 14317.6 ENERGY: 150800 7200.6500 13053.3193 5810.3242 83.0939 -31446.8186 99999999.9999 0.0000 0.0000 8360.3429 99999999.9999 298.5040 99999999.9999 99999999.9999 297.6986 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150850 3.34269e+13 -2.73279e+08 2304.01 -4.69634e+13 7.70913e+07 -1458.45 3.72944e+13 3.94981e+07 14475.8 GPRESSURE: 150850 3.34269e+13 -2.73279e+08 2323.16 -4.69634e+13 7.70913e+07 -1468.13 3.72944e+13 3.94981e+07 14449.4 PRESSAVG: 150850 3.34269e+13 -2.73279e+08 2130.36 -4.69634e+13 7.70914e+07 -1299.88 3.72944e+13 3.94996e+07 14405.9 GPRESSAVG: 150850 3.34269e+13 -2.73279e+08 2129.33 -4.69634e+13 7.70914e+07 -1304.86 3.72944e+13 3.94996e+07 14403.8 ENERGY: 150850 7200.4320 12976.1233 5793.2208 82.4844 -31492.0981 99999999.9999 0.0000 0.0000 8410.3774 99999999.9999 300.2905 99999999.9999 99999999.9999 297.2916 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150900 3.34269e+13 -2.73278e+08 1370.55 -4.69634e+13 7.70916e+07 -480.767 3.72944e+13 3.9499e+07 14342.7 GPRESSURE: 150900 3.34269e+13 -2.73278e+08 1279.84 -4.69634e+13 7.70916e+07 -539.657 3.72944e+13 3.9499e+07 14295.6 PRESSAVG: 150900 3.34269e+13 -2.73279e+08 2045.22 -4.69634e+13 7.70914e+07 -1088.12 3.72944e+13 3.94989e+07 14414.9 GPRESSAVG: 150900 3.34269e+13 -2.73279e+08 2049.06 -4.69634e+13 7.70913e+07 -1083.68 3.72944e+13 3.94989e+07 14411 ENERGY: 150900 7179.0778 12990.4380 5841.6330 104.0798 -31480.7804 99999999.9999 0.0000 0.0000 8420.6531 99999999.9999 300.6574 99999999.9999 99999999.9999 298.9361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 150950 3.34269e+13 -2.73277e+08 2147.41 -4.69634e+13 7.70914e+07 -2168.68 3.72944e+13 3.94992e+07 14496.1 GPRESSURE: 150950 3.34269e+13 -2.73277e+08 2200.92 -4.69634e+13 7.70916e+07 -2193.24 3.72944e+13 3.94992e+07 14492.6 PRESSAVG: 150950 3.34269e+13 -2.73278e+08 1680.88 -4.69634e+13 7.70917e+07 -1491.44 3.72944e+13 3.94998e+07 14380.5 GPRESSAVG: 150950 3.34269e+13 -2.73278e+08 1683.57 -4.69634e+13 7.70917e+07 -1493.68 3.72944e+13 3.94998e+07 14376.7 ENERGY: 150950 7184.2728 12995.8482 5806.2257 97.0255 -31469.1679 99999999.9999 0.0000 0.0000 8454.8391 99999999.9999 301.8780 99999999.9999 99999999.9999 298.8527 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151000 3.34269e+13 -2.73279e+08 2429.67 -4.69634e+13 7.70914e+07 -1629.94 3.72944e+13 3.95002e+07 13752.8 GPRESSURE: 151000 3.34269e+13 -2.73279e+08 2459.85 -4.69634e+13 7.70914e+07 -1608.92 3.72944e+13 3.95002e+07 13767.5 PRESSAVG: 151000 3.34269e+13 -2.73279e+08 1883 -4.69634e+13 7.70914e+07 -1409.57 3.72944e+13 3.94992e+07 14020.7 GPRESSAVG: 151000 3.34269e+13 -2.73279e+08 1881.04 -4.69634e+13 7.70914e+07 -1407.13 3.72944e+13 3.94992e+07 14017.5 TIMING: 151000 CPU: 5077.78, 0.0332347/step Wall: 5077.78, 0.0332347/step, 0.923187 hours remaining, 71556 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151000 7292.4958 13004.0643 5877.8799 89.8911 -31473.2685 99999999.9999 0.0000 0.0000 8347.5840 99999999.9999 298.0485 99999999.9999 99999999.9999 298.8669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151050 3.34269e+13 -2.73277e+08 1612.79 -4.69634e+13 7.70915e+07 -1183.85 3.72944e+13 3.95007e+07 13255.4 GPRESSURE: 151050 3.34269e+13 -2.73277e+08 1628.17 -4.69634e+13 7.70915e+07 -1104.27 3.72944e+13 3.95008e+07 13235.1 PRESSAVG: 151050 3.34269e+13 -2.73279e+08 2053.93 -4.69634e+13 7.70914e+07 -1312.68 3.72944e+13 3.94993e+07 14312.2 GPRESSAVG: 151050 3.34269e+13 -2.73279e+08 2051.09 -4.69634e+13 7.70914e+07 -1312.44 3.72944e+13 3.94993e+07 14309.8 ENERGY: 151050 7260.2699 12971.8618 5858.1409 89.3155 -31461.3087 99999999.9999 0.0000 0.0000 8370.7047 99999999.9999 298.8740 99999999.9999 99999999.9999 299.0236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151100 3.34269e+13 -2.73278e+08 1639.47 -4.69634e+13 7.70913e+07 -1142.15 3.72944e+13 3.94998e+07 13533 GPRESSURE: 151100 3.34269e+13 -2.73278e+08 1617.62 -4.69634e+13 7.70914e+07 -1109.81 3.72944e+13 3.94997e+07 13529.9 PRESSAVG: 151100 3.34269e+13 -2.73279e+08 1601.83 -4.69634e+13 7.70917e+07 -1170.19 3.72944e+13 3.94995e+07 14236.7 GPRESSAVG: 151100 3.34269e+13 -2.73279e+08 1602.34 -4.69634e+13 7.70917e+07 -1170.43 3.72944e+13 3.94995e+07 14232.9 ENERGY: 151100 7264.6483 13020.4446 5853.7224 95.8023 -31433.3455 99999999.9999 0.0000 0.0000 8262.2546 99999999.9999 295.0018 99999999.9999 99999999.9999 298.2480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151150 3.34269e+13 -2.73279e+08 2112.56 -4.69634e+13 7.70908e+07 -749.723 3.72944e+13 3.94986e+07 15082.4 GPRESSURE: 151150 3.34269e+13 -2.73279e+08 2146.36 -4.69634e+13 7.70908e+07 -793.573 3.72944e+13 3.94986e+07 15097 PRESSAVG: 151150 3.34269e+13 -2.73279e+08 1657.71 -4.69634e+13 7.70915e+07 -999.226 3.72944e+13 3.94997e+07 14513.5 GPRESSAVG: 151150 3.34269e+13 -2.73279e+08 1660.31 -4.69634e+13 7.70915e+07 -997.091 3.72944e+13 3.94997e+07 14509.5 ENERGY: 151150 7226.4408 12943.9718 5850.1911 95.6891 -31446.9995 99999999.9999 0.0000 0.0000 8356.8719 99999999.9999 298.3801 99999999.9999 99999999.9999 299.4849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151200 3.34269e+13 -2.73279e+08 2252.69 -4.69634e+13 7.70918e+07 -1209.81 3.72944e+13 3.9499e+07 14672.3 GPRESSURE: 151200 3.34269e+13 -2.73279e+08 2243.14 -4.69634e+13 7.70918e+07 -1106.56 3.72944e+13 3.9499e+07 14704.9 PRESSAVG: 151200 3.34269e+13 -2.73279e+08 2041.74 -4.69634e+13 7.70913e+07 -1705.74 3.72944e+13 3.94993e+07 14341.9 GPRESSAVG: 151200 3.34269e+13 -2.73279e+08 2037.13 -4.69634e+13 7.70913e+07 -1705.79 3.72944e+13 3.94993e+07 14344.3 ENERGY: 151200 7224.8722 13046.3249 5840.6155 94.5098 -31480.1380 99999999.9999 0.0000 0.0000 8334.6654 99999999.9999 297.5872 99999999.9999 99999999.9999 299.1996 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151250 3.34269e+13 -2.73278e+08 1719.73 -4.69634e+13 7.70913e+07 -1430.06 3.72944e+13 3.94996e+07 14494 GPRESSURE: 151250 3.34269e+13 -2.73278e+08 1715.31 -4.69634e+13 7.70913e+07 -1492.49 3.72944e+13 3.94996e+07 14458.2 PRESSAVG: 151250 3.34269e+13 -2.73279e+08 2155.92 -4.69634e+13 7.70917e+07 -1248.3 3.72944e+13 3.94989e+07 14157.4 GPRESSAVG: 151250 3.34269e+13 -2.73279e+08 2166.34 -4.69634e+13 7.70917e+07 -1248.02 3.72944e+13 3.94989e+07 14154.3 ENERGY: 151250 7205.1708 12998.8191 5852.3342 89.6454 -31475.9618 99999999.9999 0.0000 0.0000 8434.7863 99999999.9999 301.1620 99999999.9999 99999999.9999 299.3325 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151300 3.34269e+13 -2.73279e+08 2150.33 -4.69634e+13 7.70918e+07 -1081.55 3.72944e+13 3.9498e+07 14826.8 GPRESSURE: 151300 3.34269e+13 -2.73279e+08 2084.11 -4.69634e+13 7.70918e+07 -1000.33 3.72944e+13 3.9498e+07 14784.5 PRESSAVG: 151300 3.34269e+13 -2.73278e+08 1674.49 -4.69634e+13 7.70914e+07 -893.004 3.72944e+13 3.94989e+07 13931.7 GPRESSAVG: 151300 3.34269e+13 -2.73278e+08 1671.27 -4.69634e+13 7.70914e+07 -889.176 3.72944e+13 3.94989e+07 13926.2 ENERGY: 151300 7208.6956 13093.1463 5848.3164 84.9830 -31492.0539 99999999.9999 0.0000 0.0000 8343.0516 99999999.9999 297.8867 99999999.9999 99999999.9999 299.1214 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151350 3.34269e+13 -2.73278e+08 2112.29 -4.69634e+13 7.70912e+07 -1662.38 3.72944e+13 3.95001e+07 13472.7 GPRESSURE: 151350 3.34269e+13 -2.73278e+08 2142.23 -4.69634e+13 7.70912e+07 -1596.14 3.72944e+13 3.95001e+07 13489.1 PRESSAVG: 151350 3.34269e+13 -2.73278e+08 2155.54 -4.69634e+13 7.70913e+07 -1484.42 3.72944e+13 3.94993e+07 14111.1 GPRESSAVG: 151350 3.34269e+13 -2.73278e+08 2154.52 -4.69634e+13 7.70913e+07 -1487.56 3.72944e+13 3.94993e+07 14105.5 ENERGY: 151350 7210.0850 13024.9548 5861.6008 81.3392 -31497.0308 99999999.9999 0.0000 0.0000 8402.3083 99999999.9999 300.0024 99999999.9999 99999999.9999 299.2091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151400 3.34269e+13 -2.73279e+08 727.576 -4.69634e+13 7.70923e+07 -1595.56 3.72944e+13 3.94995e+07 14240.7 GPRESSURE: 151400 3.34269e+13 -2.73279e+08 683.231 -4.69634e+13 7.70923e+07 -1517.72 3.72944e+13 3.94995e+07 14229 PRESSAVG: 151400 3.34269e+13 -2.73279e+08 1806.57 -4.69634e+13 7.70914e+07 -1272.48 3.72944e+13 3.94991e+07 14248.7 GPRESSAVG: 151400 3.34269e+13 -2.73279e+08 1806.45 -4.69634e+13 7.70914e+07 -1273.05 3.72944e+13 3.94991e+07 14247.5 ENERGY: 151400 7198.9133 13008.4247 5827.4257 92.1417 -31471.1501 99999999.9999 0.0000 0.0000 8398.3974 99999999.9999 299.8628 99999999.9999 99999999.9999 299.5933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151450 3.34269e+13 -2.73279e+08 2036.57 -4.69634e+13 7.7092e+07 -1108.79 3.72944e+13 3.9499e+07 13670.2 GPRESSURE: 151450 3.34269e+13 -2.73279e+08 1995.81 -4.69634e+13 7.7092e+07 -1104.72 3.72944e+13 3.94989e+07 13696.9 PRESSAVG: 151450 3.34269e+13 -2.73279e+08 1733.83 -4.69634e+13 7.70916e+07 -1388.27 3.72944e+13 3.94993e+07 14424.3 GPRESSAVG: 151450 3.34269e+13 -2.73279e+08 1735.95 -4.69634e+13 7.70916e+07 -1384.08 3.72944e+13 3.94993e+07 14423.5 ENERGY: 151450 7160.2284 13055.6893 5823.7648 83.0332 -31443.2512 99999999.9999 0.0000 0.0000 8358.2942 99999999.9999 298.4309 99999999.9999 99999999.9999 298.4175 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151500 3.34269e+13 -2.73278e+08 1817.54 -4.69634e+13 7.70913e+07 -1150.49 3.72944e+13 3.94997e+07 14009.3 GPRESSURE: 151500 3.34269e+13 -2.73278e+08 1736.36 -4.69634e+13 7.70913e+07 -1106.92 3.72944e+13 3.94997e+07 13971.4 PRESSAVG: 151500 3.34269e+13 -2.73279e+08 1913.16 -4.69634e+13 7.70915e+07 -1494.21 3.72944e+13 3.94993e+07 14110.8 GPRESSAVG: 151500 3.34269e+13 -2.73279e+08 1905.91 -4.69634e+13 7.70915e+07 -1494.97 3.72944e+13 3.94993e+07 14107.6 TIMING: 151500 CPU: 5094.57, 0.0335673/step Wall: 5094.57, 0.0335673/step, 0.927763 hours remaining, 71626 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151500 7178.5120 12977.3054 5828.9426 90.5415 -31452.5771 99999999.9999 0.0000 0.0000 8362.1737 99999999.9999 298.5694 99999999.9999 99999999.9999 298.1895 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151550 3.34269e+13 -2.73279e+08 1795.39 -4.69634e+13 7.70917e+07 -1466.12 3.72944e+13 3.94988e+07 14192.9 GPRESSURE: 151550 3.34269e+13 -2.73279e+08 1817.15 -4.69634e+13 7.70917e+07 -1431.23 3.72944e+13 3.94988e+07 14142 PRESSAVG: 151550 3.34269e+13 -2.73279e+08 1947.86 -4.69634e+13 7.70915e+07 -1169.85 3.72944e+13 3.94996e+07 14373.8 GPRESSAVG: 151550 3.34269e+13 -2.73279e+08 1949.72 -4.69634e+13 7.70915e+07 -1172.16 3.72944e+13 3.94996e+07 14369.2 ENERGY: 151550 7160.1896 13017.9099 5814.6353 89.5674 -31448.2377 99999999.9999 0.0000 0.0000 8372.9721 99999999.9999 298.9550 99999999.9999 99999999.9999 298.3156 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151600 3.34269e+13 -2.73279e+08 1508.47 -4.69634e+13 7.70921e+07 -740.302 3.72944e+13 3.94992e+07 14569 GPRESSURE: 151600 3.34269e+13 -2.73279e+08 1447.62 -4.69634e+13 7.70921e+07 -772.264 3.72944e+13 3.94992e+07 14564.2 PRESSAVG: 151600 3.34269e+13 -2.73279e+08 1642.79 -4.69634e+13 7.70914e+07 -1047.08 3.72944e+13 3.94992e+07 14124.3 GPRESSAVG: 151600 3.34269e+13 -2.73279e+08 1639.06 -4.69634e+13 7.70914e+07 -1046.93 3.72944e+13 3.94992e+07 14116.6 ENERGY: 151600 7182.9425 12976.3832 5848.6723 101.8625 -31416.9407 99999999.9999 0.0000 0.0000 8348.7941 99999999.9999 298.0917 99999999.9999 99999999.9999 298.6972 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151650 3.34269e+13 -2.73278e+08 2444.51 -4.69634e+13 7.70915e+07 -1182.72 3.72944e+13 3.94982e+07 14822.7 GPRESSURE: 151650 3.34269e+13 -2.73279e+08 2477.53 -4.69634e+13 7.70915e+07 -1257.31 3.72944e+13 3.94983e+07 14830.6 PRESSAVG: 151650 3.34269e+13 -2.73278e+08 1949.49 -4.69634e+13 7.7092e+07 -1207.2 3.72944e+13 3.94995e+07 14418.3 GPRESSAVG: 151650 3.34269e+13 -2.73278e+08 1949.42 -4.69634e+13 7.7092e+07 -1210.59 3.72944e+13 3.94995e+07 14420.9 ENERGY: 151650 7220.7173 13048.8414 5859.6797 98.0973 -31506.5618 99999999.9999 0.0000 0.0000 8375.4589 99999999.9999 299.0438 99999999.9999 99999999.9999 298.8426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151700 3.34269e+13 -2.73278e+08 1645.82 -4.69634e+13 7.70913e+07 -1259.41 3.72944e+13 3.94982e+07 12674.5 GPRESSURE: 151700 3.34269e+13 -2.73278e+08 1640.04 -4.69634e+13 7.70913e+07 -1273.24 3.72944e+13 3.94982e+07 12729.1 PRESSAVG: 151700 3.34269e+13 -2.73278e+08 2039.12 -4.69634e+13 7.70913e+07 -1415.15 3.72944e+13 3.94993e+07 14272.3 GPRESSAVG: 151700 3.34269e+13 -2.73278e+08 2041.53 -4.69634e+13 7.70913e+07 -1412.51 3.72944e+13 3.94993e+07 14269 ENERGY: 151700 7247.9657 12946.9200 5844.1129 90.8560 -31471.2739 99999999.9999 0.0000 0.0000 8436.2056 99999999.9999 301.2127 99999999.9999 99999999.9999 299.1758 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151750 3.34269e+13 -2.73278e+08 1587.53 -4.69634e+13 7.70907e+07 -1721.17 3.72944e+13 3.9501e+07 14193.7 GPRESSURE: 151750 3.34269e+13 -2.73278e+08 1666.32 -4.69634e+13 7.70907e+07 -1680.8 3.72944e+13 3.9501e+07 14154.8 PRESSAVG: 151750 3.34269e+13 -2.73278e+08 1841.5 -4.69634e+13 7.70912e+07 -1484.97 3.72944e+13 3.94994e+07 14258.4 GPRESSAVG: 151750 3.34269e+13 -2.73278e+08 1841.19 -4.69634e+13 7.70912e+07 -1486.55 3.72944e+13 3.94994e+07 14255.3 ENERGY: 151750 7213.4607 13055.4113 5884.6893 88.8040 -31492.0467 99999999.9999 0.0000 0.0000 8273.5810 99999999.9999 295.4062 99999999.9999 99999999.9999 298.7831 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151800 3.34269e+13 -2.73278e+08 1869.4 -4.69634e+13 7.70912e+07 -1193.56 3.72944e+13 3.95009e+07 13241 GPRESSURE: 151800 3.34269e+13 -2.73278e+08 1811.7 -4.69634e+13 7.70913e+07 -1182.36 3.72944e+13 3.9501e+07 13195.4 PRESSAVG: 151800 3.34269e+13 -2.73279e+08 1957.45 -4.69634e+13 7.70918e+07 -1242.21 3.72944e+13 3.94988e+07 14417.3 GPRESSAVG: 151800 3.34269e+13 -2.73279e+08 1956.13 -4.69634e+13 7.70918e+07 -1241.81 3.72944e+13 3.94988e+07 14411 ENERGY: 151800 7184.0415 13074.2509 5864.0344 95.3658 -31482.6181 99999999.9999 0.0000 0.0000 8352.4113 99999999.9999 298.2208 99999999.9999 99999999.9999 300.4021 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151850 3.34269e+13 -2.73278e+08 1296.94 -4.69634e+13 7.70915e+07 -945.012 3.72944e+13 3.95002e+07 14466.3 GPRESSURE: 151850 3.34269e+13 -2.73278e+08 1365.43 -4.69634e+13 7.70914e+07 -890.249 3.72944e+13 3.95001e+07 14536.7 PRESSAVG: 151850 3.34269e+13 -2.73279e+08 1846.14 -4.69634e+13 7.70915e+07 -1358.45 3.72944e+13 3.95e+07 14566.9 GPRESSAVG: 151850 3.34269e+13 -2.73279e+08 1848.61 -4.69634e+13 7.70915e+07 -1351.78 3.72944e+13 3.95e+07 14563.1 ENERGY: 151850 7225.0444 12986.4710 5855.5699 90.4533 -31472.2008 99999999.9999 0.0000 0.0000 8375.3572 99999999.9999 299.0401 99999999.9999 99999999.9999 298.2643 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151900 3.34269e+13 -2.73279e+08 2114.78 -4.69634e+13 7.70917e+07 -1079.38 3.72944e+13 3.94992e+07 13583.8 GPRESSURE: 151900 3.34269e+13 -2.73279e+08 2111.44 -4.69634e+13 7.70917e+07 -1067.09 3.72944e+13 3.94991e+07 13609.6 PRESSAVG: 151900 3.34269e+13 -2.73279e+08 2275.46 -4.69634e+13 7.70914e+07 -1318.8 3.72944e+13 3.94994e+07 14212 GPRESSAVG: 151900 3.34269e+13 -2.73279e+08 2273.51 -4.69634e+13 7.70914e+07 -1323.6 3.72944e+13 3.94994e+07 14211 ENERGY: 151900 7227.5104 13063.6881 5847.4927 93.4604 -31486.4503 99999999.9999 0.0000 0.0000 8357.9399 99999999.9999 298.4182 99999999.9999 99999999.9999 299.8342 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 151950 3.34269e+13 -2.73278e+08 2101.85 -4.69634e+13 7.70915e+07 -1726.83 3.72944e+13 3.94999e+07 14470.9 GPRESSURE: 151950 3.34269e+13 -2.73278e+08 2107.11 -4.69634e+13 7.70916e+07 -1652.2 3.72944e+13 3.94999e+07 14489.2 PRESSAVG: 151950 3.34269e+13 -2.73279e+08 1959.64 -4.69634e+13 7.70913e+07 -1344.96 3.72944e+13 3.94994e+07 14011.6 GPRESSAVG: 151950 3.34269e+13 -2.73279e+08 1961.03 -4.69634e+13 7.70913e+07 -1344.82 3.72944e+13 3.94994e+07 14011.7 ENERGY: 151950 7233.9016 13054.8841 5857.8595 91.7630 -31477.2259 99999999.9999 0.0000 0.0000 8428.2045 99999999.9999 300.9270 99999999.9999 99999999.9999 301.0444 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152000 3.34269e+13 -2.73279e+08 2234.99 -4.69634e+13 7.7093e+07 -1482.28 3.72944e+13 3.9499e+07 14933.8 GPRESSURE: 152000 3.34269e+13 -2.73279e+08 2212.4 -4.69634e+13 7.7093e+07 -1465.77 3.72944e+13 3.9499e+07 14901.3 PRESSAVG: 152000 3.34269e+13 -2.73279e+08 1848.45 -4.69634e+13 7.70918e+07 -1179.1 3.72944e+13 3.94992e+07 14159.3 GPRESSAVG: 152000 3.34269e+13 -2.73279e+08 1841.57 -4.69634e+13 7.70918e+07 -1175.07 3.72944e+13 3.94992e+07 14151.1 TIMING: 152000 CPU: 5111.23, 0.0333211/step Wall: 5111.23, 0.0333211/step, 0.91633 hours remaining, 71638 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152000 7191.4829 13069.8442 5834.9666 84.6142 -31481.5445 99999999.9999 0.0000 0.0000 8428.0782 99999999.9999 300.9225 99999999.9999 99999999.9999 300.3208 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152050 3.34269e+13 -2.73279e+08 1215.33 -4.69634e+13 7.70907e+07 -1782.58 3.72944e+13 3.94987e+07 14083.9 GPRESSURE: 152050 3.34269e+13 -2.73279e+08 1257.13 -4.69634e+13 7.70907e+07 -1838.67 3.72944e+13 3.94986e+07 14114 PRESSAVG: 152050 3.34269e+13 -2.73279e+08 1982.4 -4.69634e+13 7.70918e+07 -1216.82 3.72944e+13 3.94996e+07 14181.5 GPRESSAVG: 152050 3.34269e+13 -2.73279e+08 1987.53 -4.69634e+13 7.70918e+07 -1221.98 3.72944e+13 3.94996e+07 14180.7 ENERGY: 152050 7202.2274 13021.5486 5818.6465 95.0900 -31468.2635 99999999.9999 0.0000 0.0000 8354.5621 99999999.9999 298.2976 99999999.9999 99999999.9999 300.0827 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152100 3.34269e+13 -2.73279e+08 1628.87 -4.69634e+13 7.70917e+07 -1170.06 3.72944e+13 3.95e+07 14696.4 GPRESSURE: 152100 3.34269e+13 -2.73279e+08 1599.73 -4.69634e+13 7.70917e+07 -1101.53 3.72944e+13 3.95e+07 14681 PRESSAVG: 152100 3.34269e+13 -2.73279e+08 1816.06 -4.69634e+13 7.70916e+07 -1339.94 3.72944e+13 3.94997e+07 14324 GPRESSAVG: 152100 3.34269e+13 -2.73279e+08 1812.4 -4.69634e+13 7.70916e+07 -1337.68 3.72944e+13 3.94997e+07 14320.1 ENERGY: 152100 7192.4556 12936.9864 5829.0218 90.3832 -31438.8702 99999999.9999 0.0000 0.0000 8449.0282 99999999.9999 301.6705 99999999.9999 99999999.9999 298.3711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152150 3.34269e+13 -2.73279e+08 2403.71 -4.69634e+13 7.7091e+07 -1265.88 3.72944e+13 3.94985e+07 13374.2 GPRESSURE: 152150 3.34269e+13 -2.73279e+08 2425.53 -4.69634e+13 7.7091e+07 -1289.26 3.72944e+13 3.94984e+07 13369.4 PRESSAVG: 152150 3.34269e+13 -2.73279e+08 1838.45 -4.69634e+13 7.70916e+07 -1233.15 3.72944e+13 3.94994e+07 14050.6 GPRESSAVG: 152150 3.34269e+13 -2.73279e+08 1840.63 -4.69634e+13 7.70916e+07 -1229.77 3.72944e+13 3.94994e+07 14047.2 ENERGY: 152150 7155.8803 13016.1154 5864.3590 87.3187 -31451.6692 99999999.9999 0.0000 0.0000 8267.9050 99999999.9999 295.2036 99999999.9999 99999999.9999 299.4251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152200 3.34269e+13 -2.73279e+08 2132.87 -4.69634e+13 7.70919e+07 -741.6 3.72944e+13 3.94999e+07 15156.8 GPRESSURE: 152200 3.34269e+13 -2.73279e+08 2082.23 -4.69634e+13 7.70919e+07 -669.506 3.72944e+13 3.94999e+07 15142.6 PRESSAVG: 152200 3.34269e+13 -2.73278e+08 2279.33 -4.69634e+13 7.70914e+07 -1045.73 3.72944e+13 3.94989e+07 14525.7 GPRESSAVG: 152200 3.34269e+13 -2.73278e+08 2273.93 -4.69634e+13 7.70914e+07 -1048.12 3.72944e+13 3.94989e+07 14522.5 ENERGY: 152200 7192.0972 12995.7068 5889.4321 92.4661 -31438.5008 99999999.9999 0.0000 0.0000 8312.7635 99999999.9999 296.8052 99999999.9999 99999999.9999 297.0531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152250 3.34269e+13 -2.73278e+08 1553.3 -4.69634e+13 7.70914e+07 -1472.74 3.72944e+13 3.94996e+07 14530.8 GPRESSURE: 152250 3.34269e+13 -2.73278e+08 1633.5 -4.69634e+13 7.70914e+07 -1525.38 3.72944e+13 3.94996e+07 14524.4 PRESSAVG: 152250 3.34269e+13 -2.73278e+08 1658.74 -4.69634e+13 7.70912e+07 -1243.32 3.72944e+13 3.94991e+07 14361.2 GPRESSAVG: 152250 3.34269e+13 -2.73279e+08 1662.53 -4.69634e+13 7.70912e+07 -1241.68 3.72944e+13 3.94991e+07 14355.7 ENERGY: 152250 7221.6853 12945.2625 5864.6588 88.6161 -31454.5543 99999999.9999 0.0000 0.0000 8368.5458 99999999.9999 298.7969 99999999.9999 99999999.9999 297.1014 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152300 3.34269e+13 -2.73279e+08 1476.63 -4.69634e+13 7.70915e+07 -1085.1 3.72944e+13 3.95005e+07 13876.1 GPRESSURE: 152300 3.34269e+13 -2.73279e+08 1582.96 -4.69634e+13 7.70915e+07 -1066.71 3.72944e+13 3.95004e+07 13866 PRESSAVG: 152300 3.34269e+13 -2.73279e+08 1854.54 -4.69634e+13 7.70916e+07 -1510.78 3.72944e+13 3.94994e+07 14222.5 GPRESSAVG: 152300 3.34269e+13 -2.73279e+08 1854.93 -4.69634e+13 7.70916e+07 -1510.55 3.72944e+13 3.94994e+07 14219.5 ENERGY: 152300 7186.4103 13060.1400 5841.8673 92.6148 -31479.3374 99999999.9999 0.0000 0.0000 8332.4979 99999999.9999 297.5098 99999999.9999 99999999.9999 298.3664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152350 3.34269e+13 -2.73278e+08 1773.58 -4.69634e+13 7.70906e+07 -967.561 3.72944e+13 3.94994e+07 14249.1 GPRESSURE: 152350 3.34269e+13 -2.73278e+08 1810.78 -4.69634e+13 7.70906e+07 -1006.84 3.72944e+13 3.94995e+07 14189.6 PRESSAVG: 152350 3.34269e+13 -2.73278e+08 1912.15 -4.69634e+13 7.70914e+07 -1102.59 3.72944e+13 3.95003e+07 14081.7 GPRESSAVG: 152350 3.34269e+13 -2.73278e+08 1908.84 -4.69634e+13 7.70914e+07 -1103.46 3.72944e+13 3.95003e+07 14077 ENERGY: 152350 7214.4999 12988.1822 5828.9867 96.6250 -31484.3864 99999999.9999 0.0000 0.0000 8373.8037 99999999.9999 298.9847 99999999.9999 99999999.9999 297.7373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5150.54 LOAD: AVG 3.01883 MAX 3.18262 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.984717 LDB: TIME 5150.54 LOAD: AVG 3.01883 MAX 3.07798 PROXIES: TOTAL 468 MAXPE 14 MAXPATCH 8 Refine 0.984717 PRESSURE: 152400 3.34269e+13 -2.73278e+08 2473.49 -4.69634e+13 7.70914e+07 -1584.76 3.72944e+13 3.94997e+07 15018.4 GPRESSURE: 152400 3.34269e+13 -2.73278e+08 2492.94 -4.69634e+13 7.70915e+07 -1564.74 3.72944e+13 3.94998e+07 15105.8 PRESSAVG: 152400 3.34269e+13 -2.73278e+08 1916.35 -4.69634e+13 7.7091e+07 -1404.05 3.72944e+13 3.94989e+07 14357.8 GPRESSAVG: 152400 3.34269e+13 -2.73278e+08 1914.36 -4.69634e+13 7.7091e+07 -1402.98 3.72944e+13 3.94989e+07 14350.8 ENERGY: 152400 7256.1843 13016.8262 5841.5155 89.5867 -31489.5679 99999999.9999 0.0000 0.0000 8300.0362 99999999.9999 296.3508 99999999.9999 99999999.9999 298.4035 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152450 3.34269e+13 -2.73278e+08 1727.33 -4.69634e+13 7.7091e+07 -1100.38 3.72944e+13 3.94991e+07 14090.4 GPRESSURE: 152450 3.34269e+13 -2.73278e+08 1750.3 -4.69634e+13 7.7091e+07 -1133.02 3.72944e+13 3.94991e+07 14092.5 PRESSAVG: 152450 3.34269e+13 -2.73279e+08 2032.73 -4.69634e+13 7.70916e+07 -1331.04 3.72944e+13 3.94992e+07 14433 GPRESSAVG: 152450 3.34269e+13 -2.73279e+08 2034.49 -4.69634e+13 7.70916e+07 -1331.83 3.72944e+13 3.94992e+07 14435.5 ENERGY: 152450 7190.6971 13028.7448 5826.1499 95.2184 -31486.2356 99999999.9999 0.0000 0.0000 8324.0688 99999999.9999 297.2089 99999999.9999 99999999.9999 297.7933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152500 3.34269e+13 -2.73279e+08 3143.3 -4.69634e+13 7.7092e+07 -1410.44 3.72944e+13 3.94998e+07 13282.1 GPRESSURE: 152500 3.34269e+13 -2.73279e+08 3156.19 -4.69634e+13 7.7092e+07 -1428.44 3.72944e+13 3.94998e+07 13230.3 PRESSAVG: 152500 3.34269e+13 -2.73279e+08 2101.77 -4.69634e+13 7.70917e+07 -1078.48 3.72944e+13 3.9499e+07 14259.2 GPRESSAVG: 152500 3.34269e+13 -2.73279e+08 2102.28 -4.69634e+13 7.70917e+07 -1081.58 3.72944e+13 3.9499e+07 14251.1 TIMING: 152500 CPU: 5127.92, 0.0333824/step Wall: 5127.92, 0.0333824/step, 0.913379 hours remaining, 71722 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152500 7181.6450 13031.0648 5804.6203 83.8250 -31448.4942 99999999.9999 0.0000 0.0000 8344.2294 99999999.9999 297.9287 99999999.9999 99999999.9999 297.1614 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152550 3.34269e+13 -2.73278e+08 1603.28 -4.69634e+13 7.70913e+07 -1144.15 3.72944e+13 3.95007e+07 13722.3 GPRESSURE: 152550 3.34269e+13 -2.73278e+08 1550.79 -4.69634e+13 7.70913e+07 -1118.31 3.72944e+13 3.95007e+07 13717.7 PRESSAVG: 152550 3.34269e+13 -2.73279e+08 1838.66 -4.69634e+13 7.70914e+07 -1456.39 3.72944e+13 3.94988e+07 14224.9 GPRESSAVG: 152550 3.34269e+13 -2.73279e+08 1838.56 -4.69634e+13 7.70914e+07 -1450.42 3.72944e+13 3.94988e+07 14220.4 ENERGY: 152550 7213.8473 12972.0807 5829.8665 89.4300 -31464.2324 99999999.9999 0.0000 0.0000 8307.0760 99999999.9999 296.6022 99999999.9999 99999999.9999 297.4324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152600 3.34269e+13 -2.73278e+08 1556.84 -4.69634e+13 7.70912e+07 -828.044 3.72944e+13 3.95004e+07 14070.2 GPRESSURE: 152600 3.34269e+13 -2.73278e+08 1617.7 -4.69634e+13 7.70912e+07 -825.183 3.72944e+13 3.95004e+07 14100.1 PRESSAVG: 152600 3.34269e+13 -2.73278e+08 2069.45 -4.69634e+13 7.70915e+07 -1223.46 3.72944e+13 3.94995e+07 14587.4 GPRESSAVG: 152600 3.34269e+13 -2.73278e+08 2067.47 -4.69634e+13 7.70915e+07 -1228.27 3.72944e+13 3.94995e+07 14587.6 ENERGY: 152600 7178.4133 13027.5745 5857.8823 88.2102 -31486.9761 99999999.9999 0.0000 0.0000 8343.7271 99999999.9999 297.9108 99999999.9999 99999999.9999 297.9498 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152650 3.34269e+13 -2.73278e+08 1463.15 -4.69634e+13 7.70921e+07 -1059.84 3.72944e+13 3.95001e+07 14648.3 GPRESSURE: 152650 3.34269e+13 -2.73278e+08 1441.09 -4.69634e+13 7.70921e+07 -1061.49 3.72944e+13 3.95001e+07 14640 PRESSAVG: 152650 3.34269e+13 -2.73279e+08 1849.57 -4.69634e+13 7.70914e+07 -1201.42 3.72944e+13 3.94994e+07 14225.8 GPRESSAVG: 152650 3.34269e+13 -2.73279e+08 1851.09 -4.69634e+13 7.70914e+07 -1196.45 3.72944e+13 3.94993e+07 14221.2 ENERGY: 152650 7209.0813 13018.8115 5833.2174 89.0154 -31454.7169 99999999.9999 0.0000 0.0000 8384.6306 99999999.9999 299.3712 99999999.9999 99999999.9999 298.5833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152700 3.34269e+13 -2.73279e+08 1808.66 -4.69634e+13 7.70918e+07 -696.015 3.72944e+13 3.95e+07 14447.5 GPRESSURE: 152700 3.34269e+13 -2.73279e+08 1697.34 -4.69634e+13 7.70918e+07 -722.543 3.72944e+13 3.95e+07 14465.3 PRESSAVG: 152700 3.34269e+13 -2.73278e+08 2086.36 -4.69634e+13 7.70917e+07 -1179.89 3.72944e+13 3.94992e+07 14150.9 GPRESSAVG: 152700 3.34269e+13 -2.73278e+08 2082.5 -4.69634e+13 7.70917e+07 -1182.1 3.72944e+13 3.94992e+07 14143.3 ENERGY: 152700 7177.5547 12895.1109 5844.1258 86.0554 -31473.0322 99999999.9999 0.0000 0.0000 8496.5587 99999999.9999 303.3676 99999999.9999 99999999.9999 298.1559 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152750 3.34269e+13 -2.73278e+08 2441.51 -4.69634e+13 7.70917e+07 -1330.22 3.72944e+13 3.94982e+07 14777.4 GPRESSURE: 152750 3.34269e+13 -2.73278e+08 2504.85 -4.69634e+13 7.70917e+07 -1283.4 3.72944e+13 3.94982e+07 14814.7 PRESSAVG: 152750 3.34269e+13 -2.73279e+08 1794.57 -4.69634e+13 7.70915e+07 -1297.37 3.72944e+13 3.94991e+07 14565.8 GPRESSAVG: 152750 3.34269e+13 -2.73279e+08 1794.68 -4.69634e+13 7.70915e+07 -1296.17 3.72944e+13 3.94991e+07 14563 ENERGY: 152750 7248.1938 13076.4704 5838.3259 90.0960 -31489.3899 99999999.9999 0.0000 0.0000 8297.6700 99999999.9999 296.2663 99999999.9999 99999999.9999 299.6446 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152800 3.34269e+13 -2.73278e+08 1461.53 -4.69634e+13 7.70911e+07 -1847.06 3.72944e+13 3.94995e+07 15417.8 GPRESSURE: 152800 3.34269e+13 -2.73278e+08 1491.96 -4.69634e+13 7.70911e+07 -1811.59 3.72944e+13 3.94995e+07 15381.5 PRESSAVG: 152800 3.34269e+13 -2.73279e+08 1780.24 -4.69634e+13 7.70915e+07 -1285.85 3.72944e+13 3.94992e+07 14417.4 GPRESSAVG: 152800 3.34269e+13 -2.73279e+08 1786.67 -4.69634e+13 7.70914e+07 -1284.32 3.72944e+13 3.94992e+07 14416.5 ENERGY: 152800 7185.4489 13118.7580 5852.7297 94.3698 -31466.7898 99999999.9999 0.0000 0.0000 8375.5179 99999999.9999 299.0459 99999999.9999 99999999.9999 301.0123 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152850 3.34269e+13 -2.73278e+08 2415.96 -4.69634e+13 7.70914e+07 -1528.37 3.72944e+13 3.94996e+07 13375.9 GPRESSURE: 152850 3.34269e+13 -2.73278e+08 2439.09 -4.69634e+13 7.70914e+07 -1531.18 3.72944e+13 3.94995e+07 13409.2 PRESSAVG: 152850 3.34269e+13 -2.73279e+08 1666.72 -4.69634e+13 7.70916e+07 -1286.13 3.72944e+13 3.94994e+07 14362.8 GPRESSAVG: 152850 3.34269e+13 -2.73279e+08 1659.84 -4.69634e+13 7.70916e+07 -1282.96 3.72944e+13 3.94994e+07 14356.3 ENERGY: 152850 7183.2254 12942.9665 5899.5650 100.2600 -31469.1433 99999999.9999 0.0000 0.0000 8398.1596 99999999.9999 299.8543 99999999.9999 99999999.9999 299.6296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152900 3.34269e+13 -2.73278e+08 2663.71 -4.69634e+13 7.70922e+07 -1565.85 3.72944e+13 3.94997e+07 15692.9 GPRESSURE: 152900 3.34269e+13 -2.73279e+08 2590.41 -4.69634e+13 7.70922e+07 -1556.81 3.72944e+13 3.94997e+07 15727.8 PRESSAVG: 152900 3.34269e+13 -2.73279e+08 2377.04 -4.69634e+13 7.70915e+07 -1190.27 3.72944e+13 3.94996e+07 14197.1 GPRESSAVG: 152900 3.34269e+13 -2.73279e+08 2376.43 -4.69634e+13 7.70915e+07 -1194.27 3.72944e+13 3.94996e+07 14196.2 ENERGY: 152900 7193.9431 12965.4300 5848.7343 100.5937 -31483.1891 99999999.9999 0.0000 0.0000 8384.8814 99999999.9999 299.3802 99999999.9999 99999999.9999 299.3068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 152950 3.34269e+13 -2.73279e+08 1702.99 -4.69634e+13 7.70921e+07 -1083.41 3.72944e+13 3.95004e+07 12275.9 GPRESSURE: 152950 3.34269e+13 -2.73279e+08 1733.82 -4.69634e+13 7.70921e+07 -1118.54 3.72944e+13 3.95004e+07 12208.2 PRESSAVG: 152950 3.34269e+13 -2.73278e+08 1883.95 -4.69634e+13 7.70911e+07 -1173.51 3.72944e+13 3.94993e+07 14193.6 GPRESSAVG: 152950 3.34269e+13 -2.73278e+08 1887.56 -4.69634e+13 7.70911e+07 -1171.44 3.72944e+13 3.94993e+07 14188 ENERGY: 152950 7210.8973 12995.9653 5858.7247 93.4843 -31483.5476 99999999.9999 0.0000 0.0000 8398.3319 99999999.9999 299.8604 99999999.9999 99999999.9999 299.4193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153000 3.34269e+13 -2.73279e+08 2039.95 -4.69634e+13 7.70912e+07 -950.875 3.72944e+13 3.95002e+07 13972.9 GPRESSURE: 153000 3.34269e+13 -2.73279e+08 2032.48 -4.69634e+13 7.70913e+07 -941.964 3.72944e+13 3.95002e+07 13950.2 PRESSAVG: 153000 3.34269e+13 -2.73279e+08 1947.34 -4.69634e+13 7.70914e+07 -1371.22 3.72944e+13 3.94993e+07 14041.1 GPRESSAVG: 153000 3.34269e+13 -2.73279e+08 1946.66 -4.69634e+13 7.70914e+07 -1373.73 3.72944e+13 3.94993e+07 14033.9 TIMING: 153000 CPU: 5144.56, 0.033274/step Wall: 5144.56, 0.033274/step, 0.905793 hours remaining, 71765 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 153000 7216.7193 13091.7261 5845.3491 87.6971 -31476.9169 99999999.9999 0.0000 0.0000 8359.0709 99999999.9999 298.4586 99999999.9999 99999999.9999 299.3047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153050 3.34269e+13 -2.73278e+08 1945.6 -4.69634e+13 7.70914e+07 -1008.17 3.72944e+13 3.95e+07 13417.1 GPRESSURE: 153050 3.34269e+13 -2.73278e+08 2051.03 -4.69634e+13 7.70914e+07 -996.651 3.72944e+13 3.95001e+07 13437.2 PRESSAVG: 153050 3.34269e+13 -2.73279e+08 2122.07 -4.69634e+13 7.70914e+07 -1248.8 3.72944e+13 3.94992e+07 14416.5 GPRESSAVG: 153050 3.34269e+13 -2.73279e+08 2122.02 -4.69634e+13 7.70914e+07 -1251.06 3.72944e+13 3.94992e+07 14415.1 ENERGY: 153050 7216.2892 13045.7360 5861.0254 100.2000 -31495.5838 99999999.9999 0.0000 0.0000 8300.5294 99999999.9999 296.3684 99999999.9999 99999999.9999 299.3750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153100 3.34269e+13 -2.73278e+08 1807.71 -4.69634e+13 7.70911e+07 -614.549 3.72944e+13 3.95002e+07 14265.3 GPRESSURE: 153100 3.34269e+13 -2.73278e+08 1862.23 -4.69634e+13 7.70912e+07 -630.562 3.72944e+13 3.95003e+07 14261.6 PRESSAVG: 153100 3.34269e+13 -2.73279e+08 1709.15 -4.69634e+13 7.70916e+07 -1197.16 3.72944e+13 3.94994e+07 14228.7 GPRESSAVG: 153100 3.34269e+13 -2.73279e+08 1714 -4.69634e+13 7.70916e+07 -1194.03 3.72944e+13 3.94994e+07 14225.9 ENERGY: 153100 7185.3727 13044.9866 5848.0927 94.7464 -31487.7149 99999999.9999 0.0000 0.0000 8378.9245 99999999.9999 299.1675 99999999.9999 99999999.9999 298.4794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153150 3.34269e+13 -2.73279e+08 1588.81 -4.69634e+13 7.70913e+07 -1318.64 3.72944e+13 3.94995e+07 14397.7 GPRESSURE: 153150 3.34269e+13 -2.73279e+08 1480.61 -4.69634e+13 7.70913e+07 -1404.32 3.72944e+13 3.94994e+07 14444.3 PRESSAVG: 153150 3.34269e+13 -2.73279e+08 2033.87 -4.69634e+13 7.70912e+07 -1218.85 3.72944e+13 3.94995e+07 14282 GPRESSAVG: 153150 3.34269e+13 -2.73279e+08 2027.03 -4.69634e+13 7.70912e+07 -1221.14 3.72944e+13 3.94995e+07 14276.7 ENERGY: 153150 7211.1428 12978.3655 5835.0371 90.4052 -31475.0960 99999999.9999 0.0000 0.0000 8322.9297 99999999.9999 297.1682 99999999.9999 99999999.9999 298.6026 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153200 3.34269e+13 -2.73279e+08 1863.05 -4.69634e+13 7.70906e+07 -1233.39 3.72944e+13 3.9498e+07 14812.8 GPRESSURE: 153200 3.34269e+13 -2.73279e+08 1868.76 -4.69634e+13 7.70906e+07 -1372.76 3.72944e+13 3.94981e+07 14748.9 PRESSAVG: 153200 3.34269e+13 -2.73279e+08 1690.37 -4.69634e+13 7.70916e+07 -1119.3 3.72944e+13 3.94993e+07 14423.4 GPRESSAVG: 153200 3.34269e+13 -2.73279e+08 1695 -4.69634e+13 7.70916e+07 -1115.71 3.72944e+13 3.94993e+07 14421 ENERGY: 153200 7169.0607 13014.3525 5834.7640 86.2172 -31450.2828 99999999.9999 0.0000 0.0000 8356.7270 99999999.9999 298.3749 99999999.9999 99999999.9999 297.5866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153250 3.34269e+13 -2.73279e+08 1817.14 -4.69634e+13 7.70921e+07 -1527.9 3.72944e+13 3.94979e+07 14616.3 GPRESSURE: 153250 3.34269e+13 -2.73279e+08 1786.63 -4.69634e+13 7.70921e+07 -1480.8 3.72944e+13 3.94979e+07 14615.7 PRESSAVG: 153250 3.34269e+13 -2.73278e+08 2179.26 -4.69634e+13 7.70914e+07 -1426.73 3.72944e+13 3.94997e+07 14410.6 GPRESSAVG: 153250 3.34269e+13 -2.73278e+08 2179.25 -4.69634e+13 7.70913e+07 -1430.96 3.72944e+13 3.94997e+07 14406.9 ENERGY: 153250 7158.4517 12913.3980 5821.2804 100.6412 -31490.5186 99999999.9999 0.0000 0.0000 8331.0878 99999999.9999 297.4595 99999999.9999 99999999.9999 297.1299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153300 3.34269e+13 -2.73278e+08 2562.36 -4.69634e+13 7.70916e+07 -1811.24 3.72944e+13 3.94997e+07 14066.7 GPRESSURE: 153300 3.34269e+13 -2.73278e+08 2461.15 -4.69634e+13 7.70915e+07 -1740.35 3.72944e+13 3.94997e+07 14128.9 PRESSAVG: 153300 3.34269e+13 -2.73279e+08 1880.05 -4.69634e+13 7.70917e+07 -1181.25 3.72944e+13 3.94994e+07 14322.7 GPRESSAVG: 153300 3.34269e+13 -2.73279e+08 1873.8 -4.69634e+13 7.70917e+07 -1179.69 3.72944e+13 3.94994e+07 14317.8 ENERGY: 153300 7181.7403 12981.7969 5829.7799 97.2736 -31473.2100 99999999.9999 0.0000 0.0000 8352.8411 99999999.9999 298.2362 99999999.9999 99999999.9999 296.6018 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153350 3.34269e+13 -2.73279e+08 1813.97 -4.69634e+13 7.70916e+07 -996.886 3.72944e+13 3.95008e+07 13390.7 GPRESSURE: 153350 3.34269e+13 -2.73279e+08 1793.17 -4.69634e+13 7.70915e+07 -956.889 3.72944e+13 3.95007e+07 13348.2 PRESSAVG: 153350 3.34269e+13 -2.73278e+08 1872.38 -4.69634e+13 7.70914e+07 -1124.3 3.72944e+13 3.94992e+07 14064.8 GPRESSAVG: 153350 3.34269e+13 -2.73278e+08 1876.91 -4.69634e+13 7.70914e+07 -1123.64 3.72944e+13 3.94992e+07 14063.4 ENERGY: 153350 7199.5556 13012.2673 5849.2996 96.6694 -31498.7958 99999999.9999 0.0000 0.0000 8373.6295 99999999.9999 298.9784 99999999.9999 99999999.9999 298.6689 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153400 3.34269e+13 -2.73279e+08 1758.84 -4.69634e+13 7.70917e+07 -1747.77 3.72944e+13 3.94998e+07 13848.7 GPRESSURE: 153400 3.34269e+13 -2.73279e+08 1769.53 -4.69634e+13 7.70917e+07 -1758.32 3.72944e+13 3.94997e+07 13839.4 PRESSAVG: 153400 3.34269e+13 -2.73279e+08 1819.52 -4.69634e+13 7.70913e+07 -1316.17 3.72944e+13 3.94996e+07 14399.3 GPRESSAVG: 153400 3.34269e+13 -2.73279e+08 1819.9 -4.69634e+13 7.70913e+07 -1318.32 3.72944e+13 3.94996e+07 14391 ENERGY: 153400 7178.7892 12998.1015 5823.9550 90.9386 -31484.1121 99999999.9999 0.0000 0.0000 8406.5797 99999999.9999 300.1549 99999999.9999 99999999.9999 297.8148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153450 3.34269e+13 -2.73279e+08 1454.31 -4.69634e+13 7.70913e+07 -1546.49 3.72944e+13 3.94994e+07 14296.7 GPRESSURE: 153450 3.34269e+13 -2.73279e+08 1377.49 -4.69634e+13 7.70913e+07 -1462.23 3.72944e+13 3.94995e+07 14278.8 PRESSAVG: 153450 3.34269e+13 -2.73279e+08 2157.73 -4.69634e+13 7.70911e+07 -1329.52 3.72944e+13 3.94992e+07 14146.7 GPRESSAVG: 153450 3.34269e+13 -2.73279e+08 2161.88 -4.69634e+13 7.70911e+07 -1324.77 3.72944e+13 3.94992e+07 14147.4 ENERGY: 153450 7243.7418 12994.2341 5804.9992 93.1911 -31476.4031 99999999.9999 0.0000 0.0000 8431.2335 99999999.9999 301.0352 99999999.9999 99999999.9999 299.1981 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153500 3.34269e+13 -2.73278e+08 1743.11 -4.69634e+13 7.70916e+07 -1316.57 3.72944e+13 3.94998e+07 15037.9 GPRESSURE: 153500 3.34269e+13 -2.73278e+08 1788.12 -4.69634e+13 7.70915e+07 -1326.94 3.72944e+13 3.94998e+07 15056.2 PRESSAVG: 153500 3.34269e+13 -2.73279e+08 1917.29 -4.69634e+13 7.70916e+07 -1380.67 3.72944e+13 3.94993e+07 14197.8 GPRESSAVG: 153500 3.34269e+13 -2.73279e+08 1912.87 -4.69634e+13 7.70916e+07 -1380.18 3.72944e+13 3.94993e+07 14191.5 TIMING: 153500 CPU: 5161.31, 0.0335097/step Wall: 5161.31, 0.0335097/step, 0.907555 hours remaining, 71683 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 153500 7176.6441 12999.5528 5833.1475 93.1807 -31490.3114 99999999.9999 0.0000 0.0000 8468.6894 99999999.9999 302.3725 99999999.9999 99999999.9999 300.0307 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153550 3.34269e+13 -2.73278e+08 2033.13 -4.69634e+13 7.70915e+07 -643.628 3.72944e+13 3.94989e+07 13779.8 GPRESSURE: 153550 3.34269e+13 -2.73278e+08 2123.84 -4.69634e+13 7.70916e+07 -601.35 3.72944e+13 3.94989e+07 13737.5 PRESSAVG: 153550 3.34269e+13 -2.73278e+08 2014 -4.69634e+13 7.70913e+07 -1433.88 3.72944e+13 3.94991e+07 14533.5 GPRESSAVG: 153550 3.34269e+13 -2.73278e+08 2015.33 -4.69634e+13 7.70913e+07 -1440.81 3.72944e+13 3.94991e+07 14528.3 ENERGY: 153550 7175.7873 12933.7099 5837.1034 83.9365 -31452.2760 99999999.9999 0.0000 0.0000 8443.7468 99999999.9999 301.4820 99999999.9999 99999999.9999 299.9487 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153600 3.34269e+13 -2.73279e+08 1756.27 -4.69634e+13 7.70914e+07 -413.179 3.72944e+13 3.94982e+07 14848.4 GPRESSURE: 153600 3.34269e+13 -2.73279e+08 1749 -4.69634e+13 7.70914e+07 -329.895 3.72944e+13 3.94983e+07 14799.7 PRESSAVG: 153600 3.34269e+13 -2.73279e+08 2038.04 -4.69634e+13 7.70916e+07 -1068.97 3.72944e+13 3.94995e+07 13984.5 GPRESSAVG: 153600 3.34269e+13 -2.73279e+08 2043.01 -4.69634e+13 7.70916e+07 -1064.04 3.72944e+13 3.94995e+07 13976.4 ENERGY: 153600 7270.1974 13013.3792 5853.7763 95.9910 -31497.5188 99999999.9999 0.0000 0.0000 8372.1270 99999999.9999 298.9248 99999999.9999 99999999.9999 300.2916 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153650 3.34269e+13 -2.73279e+08 1128.33 -4.69634e+13 7.70915e+07 -699.778 3.72944e+13 3.94993e+07 14432 GPRESSURE: 153650 3.34269e+13 -2.73279e+08 1092.03 -4.69634e+13 7.70914e+07 -766.653 3.72944e+13 3.94993e+07 14478.6 PRESSAVG: 153650 3.34269e+13 -2.73279e+08 1638.92 -4.69634e+13 7.70916e+07 -1093.27 3.72944e+13 3.94992e+07 14389.5 GPRESSAVG: 153650 3.34269e+13 -2.73279e+08 1634.13 -4.69634e+13 7.70916e+07 -1099.25 3.72944e+13 3.94992e+07 14389.3 ENERGY: 153650 7213.1716 12928.5772 5844.2446 93.6616 -31471.8425 99999999.9999 0.0000 0.0000 8531.1850 99999999.9999 304.6039 99999999.9999 99999999.9999 300.8274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153700 3.34269e+13 -2.73278e+08 1593.08 -4.69634e+13 7.70909e+07 -1285.7 3.72944e+13 3.94998e+07 13847.2 GPRESSURE: 153700 3.34269e+13 -2.73278e+08 1645.88 -4.69634e+13 7.70908e+07 -1337.59 3.72944e+13 3.94998e+07 13858.9 PRESSAVG: 153700 3.34269e+13 -2.73279e+08 1948.34 -4.69634e+13 7.70916e+07 -1285.5 3.72944e+13 3.94994e+07 13977.8 GPRESSAVG: 153700 3.34269e+13 -2.73279e+08 1949.71 -4.69634e+13 7.70916e+07 -1286.11 3.72944e+13 3.94994e+07 13972.3 ENERGY: 153700 7242.2568 13052.6513 5876.3683 91.8508 -31465.3835 99999999.9999 0.0000 0.0000 8296.5435 99999999.9999 296.2261 99999999.9999 99999999.9999 300.3202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153750 3.34269e+13 -2.73278e+08 2053.68 -4.69634e+13 7.70916e+07 -1520.17 3.72944e+13 3.95006e+07 14815.6 GPRESSURE: 153750 3.34269e+13 -2.73278e+08 2066.46 -4.69634e+13 7.70916e+07 -1510.12 3.72944e+13 3.95007e+07 14848.7 PRESSAVG: 153750 3.34269e+13 -2.73278e+08 2195.42 -4.69634e+13 7.70916e+07 -1515.33 3.72944e+13 3.94996e+07 14275.7 GPRESSAVG: 153750 3.34269e+13 -2.73278e+08 2191.83 -4.69634e+13 7.70916e+07 -1519.4 3.72944e+13 3.94996e+07 14274.2 ENERGY: 153750 7154.6493 13102.0879 5868.5987 99.4642 -31468.3168 99999999.9999 0.0000 0.0000 8411.8343 99999999.9999 300.3425 99999999.9999 99999999.9999 300.0457 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153800 3.34269e+13 -2.73278e+08 2297.29 -4.69634e+13 7.7091e+07 -1384.38 3.72944e+13 3.9499e+07 14236.8 GPRESSURE: 153800 3.34269e+13 -2.73278e+08 2262.5 -4.69634e+13 7.7091e+07 -1409.04 3.72944e+13 3.9499e+07 14212 PRESSAVG: 153800 3.34269e+13 -2.73279e+08 1744.71 -4.69634e+13 7.7091e+07 -1004.68 3.72944e+13 3.94992e+07 14306.5 GPRESSAVG: 153800 3.34269e+13 -2.73279e+08 1744.1 -4.69634e+13 7.7091e+07 -1006.07 3.72944e+13 3.94992e+07 14302.8 ENERGY: 153800 7207.0322 13091.0758 5831.9164 89.9291 -31455.1223 99999999.9999 0.0000 0.0000 8351.5340 99999999.9999 298.1895 99999999.9999 99999999.9999 299.5286 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153850 3.34269e+13 -2.73279e+08 1992.63 -4.69634e+13 7.70921e+07 -1023.02 3.72944e+13 3.95e+07 12786.3 GPRESSURE: 153850 3.34269e+13 -2.73279e+08 2073.55 -4.69634e+13 7.7092e+07 -1036.99 3.72944e+13 3.95e+07 12848.7 PRESSAVG: 153850 3.34269e+13 -2.73279e+08 1978.28 -4.69634e+13 7.70912e+07 -1578.18 3.72944e+13 3.94995e+07 14271.4 GPRESSAVG: 153850 3.34269e+13 -2.73279e+08 1982.44 -4.69634e+13 7.70912e+07 -1570.11 3.72944e+13 3.94995e+07 14266.7 ENERGY: 153850 7155.8244 13043.4615 5882.0923 85.2192 -31449.2703 99999999.9999 0.0000 0.0000 8363.6698 99999999.9999 298.6228 99999999.9999 99999999.9999 299.4721 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153900 3.34269e+13 -2.73279e+08 2364.48 -4.69634e+13 7.70914e+07 -1375.62 3.72944e+13 3.95e+07 14132.4 GPRESSURE: 153900 3.34269e+13 -2.73279e+08 2325.54 -4.69634e+13 7.70914e+07 -1501.15 3.72944e+13 3.95e+07 14153.5 PRESSAVG: 153900 3.34269e+13 -2.73279e+08 1667.18 -4.69634e+13 7.70919e+07 -1207.61 3.72944e+13 3.94997e+07 14399.6 GPRESSAVG: 153900 3.34269e+13 -2.73279e+08 1664.98 -4.69634e+13 7.70919e+07 -1214.14 3.72944e+13 3.94997e+07 14395.3 ENERGY: 153900 7171.8372 13015.1262 5869.9806 98.2714 -31452.3459 99999999.9999 0.0000 0.0000 8374.9564 99999999.9999 299.0258 99999999.9999 99999999.9999 298.0195 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 153950 3.34269e+13 -2.73279e+08 1885.49 -4.69634e+13 7.70914e+07 -942.959 3.72944e+13 3.94977e+07 13876 GPRESSURE: 153950 3.34269e+13 -2.73279e+08 1912.4 -4.69634e+13 7.70915e+07 -817.789 3.72944e+13 3.94977e+07 13841.2 PRESSAVG: 153950 3.34269e+13 -2.73279e+08 2158.21 -4.69634e+13 7.70917e+07 -1092.05 3.72944e+13 3.94992e+07 14214.7 GPRESSAVG: 153950 3.34269e+13 -2.73279e+08 2161.82 -4.69634e+13 7.70917e+07 -1084.77 3.72944e+13 3.94992e+07 14211.1 ENERGY: 153950 7134.1543 13081.8415 5870.2433 88.6509 -31461.2579 99999999.9999 0.0000 0.0000 8320.7824 99999999.9999 297.0915 99999999.9999 99999999.9999 298.9400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154000 3.34269e+13 -2.73279e+08 1756.51 -4.69634e+13 7.70905e+07 -2013.51 3.72944e+13 3.94973e+07 14207.7 GPRESSURE: 154000 3.34269e+13 -2.73279e+08 1751.92 -4.69634e+13 7.70905e+07 -2039 3.72944e+13 3.94973e+07 14256 PRESSAVG: 154000 3.34269e+13 -2.73279e+08 1813.27 -4.69634e+13 7.70912e+07 -1478.37 3.72944e+13 3.94995e+07 14381.6 GPRESSAVG: 154000 3.34269e+13 -2.73279e+08 1815.52 -4.69634e+13 7.70912e+07 -1479.13 3.72944e+13 3.94995e+07 14375.6 TIMING: 154000 CPU: 5178.03, 0.0334416/step Wall: 5178.03, 0.0334416/step, 0.901065 hours remaining, 71743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154000 7181.0707 13023.4221 5819.6805 97.0493 -31455.5145 99999999.9999 0.0000 0.0000 8354.9716 99999999.9999 298.3123 99999999.9999 99999999.9999 298.9863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154050 3.34269e+13 -2.73279e+08 2130 -4.69634e+13 7.70913e+07 -1286.66 3.72944e+13 3.94982e+07 14101.2 GPRESSURE: 154050 3.34269e+13 -2.73279e+08 2027.57 -4.69634e+13 7.70913e+07 -1282.57 3.72944e+13 3.94983e+07 14071.6 PRESSAVG: 154050 3.34269e+13 -2.73278e+08 1776.75 -4.69634e+13 7.70914e+07 -1236.6 3.72944e+13 3.94991e+07 14247.1 GPRESSAVG: 154050 3.34269e+13 -2.73278e+08 1774.8 -4.69634e+13 7.70914e+07 -1241.76 3.72944e+13 3.94991e+07 14243.9 ENERGY: 154050 7187.1871 13024.7689 5864.0686 94.3417 -31481.1579 99999999.9999 0.0000 0.0000 8369.3423 99999999.9999 298.8254 99999999.9999 99999999.9999 299.1101 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154100 3.34269e+13 -2.73279e+08 1644.35 -4.69634e+13 7.70916e+07 -957.737 3.72944e+13 3.94992e+07 14045.5 GPRESSURE: 154100 3.34269e+13 -2.73279e+08 1614.11 -4.69634e+13 7.70916e+07 -954.499 3.72944e+13 3.94992e+07 14090.4 PRESSAVG: 154100 3.34269e+13 -2.73278e+08 2176.76 -4.69634e+13 7.70914e+07 -1167.28 3.72944e+13 3.94995e+07 14234.6 GPRESSAVG: 154100 3.34269e+13 -2.73278e+08 2177.67 -4.69634e+13 7.70914e+07 -1168.22 3.72944e+13 3.94995e+07 14232 ENERGY: 154100 7192.9038 13100.6466 5824.5518 88.1966 -31471.3861 99999999.9999 0.0000 0.0000 8407.4465 99999999.9999 300.1859 99999999.9999 99999999.9999 300.7542 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154150 3.34269e+13 -2.73279e+08 1258.22 -4.69634e+13 7.70914e+07 -1745.89 3.72944e+13 3.95002e+07 14147.8 GPRESSURE: 154150 3.34269e+13 -2.73279e+08 1301.3 -4.69634e+13 7.70913e+07 -1649.85 3.72944e+13 3.95001e+07 14102.5 PRESSAVG: 154150 3.34269e+13 -2.73279e+08 2063.99 -4.69634e+13 7.70914e+07 -906.687 3.72944e+13 3.94994e+07 14024.2 GPRESSAVG: 154150 3.34269e+13 -2.73279e+08 2066.84 -4.69634e+13 7.70914e+07 -908.149 3.72944e+13 3.94994e+07 14020 ENERGY: 154150 7223.2559 12914.2706 5822.7971 106.6236 -31480.4360 99999999.9999 0.0000 0.0000 8476.4924 99999999.9999 302.6511 99999999.9999 99999999.9999 300.4532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154200 3.34269e+13 -2.73278e+08 1241.3 -4.69634e+13 7.70916e+07 -1880.75 3.72944e+13 3.94987e+07 14073.7 GPRESSURE: 154200 3.34269e+13 -2.73278e+08 1246.64 -4.69634e+13 7.70916e+07 -1856.87 3.72944e+13 3.94987e+07 13993.9 PRESSAVG: 154200 3.34269e+13 -2.73279e+08 1854.62 -4.69634e+13 7.70916e+07 -1413.03 3.72944e+13 3.94992e+07 14516.8 GPRESSAVG: 154200 3.34269e+13 -2.73279e+08 1853.83 -4.69634e+13 7.70916e+07 -1410.38 3.72944e+13 3.94992e+07 14511.9 ENERGY: 154200 7198.5993 13087.7963 5835.4386 91.2257 -31493.7843 99999999.9999 0.0000 0.0000 8349.6032 99999999.9999 298.1206 99999999.9999 99999999.9999 300.1212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154250 3.34269e+13 -2.73279e+08 1272.2 -4.69634e+13 7.70918e+07 -1298.88 3.72944e+13 3.95004e+07 13867 GPRESSURE: 154250 3.34269e+13 -2.73279e+08 1290.13 -4.69634e+13 7.70919e+07 -1346.33 3.72944e+13 3.95004e+07 13893.4 PRESSAVG: 154250 3.34269e+13 -2.73279e+08 1687.11 -4.69634e+13 7.7092e+07 -1591.06 3.72944e+13 3.94993e+07 14006.4 GPRESSAVG: 154250 3.34269e+13 -2.73279e+08 1686.95 -4.69634e+13 7.7092e+07 -1595.86 3.72944e+13 3.94993e+07 14006.3 ENERGY: 154250 7215.4761 13051.0956 5792.6894 91.0907 -31459.6163 99999999.9999 0.0000 0.0000 8445.3691 99999999.9999 301.5399 99999999.9999 99999999.9999 300.2191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154300 3.34269e+13 -2.73279e+08 2462.6 -4.69634e+13 7.70906e+07 -713.334 3.72944e+13 3.94989e+07 13756.1 GPRESSURE: 154300 3.34269e+13 -2.73279e+08 2430.09 -4.69634e+13 7.70906e+07 -705.518 3.72944e+13 3.9499e+07 13752.1 PRESSAVG: 154300 3.34269e+13 -2.73279e+08 1862.75 -4.69634e+13 7.70914e+07 -1248.72 3.72944e+13 3.94989e+07 14266.9 GPRESSAVG: 154300 3.34269e+13 -2.73279e+08 1866.89 -4.69634e+13 7.70914e+07 -1245.03 3.72944e+13 3.94989e+07 14260.8 ENERGY: 154300 7260.5839 13078.7625 5821.2501 96.5860 -31471.6438 99999999.9999 0.0000 0.0000 8383.9978 99999999.9999 299.3486 99999999.9999 99999999.9999 300.6988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154350 3.34269e+13 -2.73278e+08 2202.97 -4.69634e+13 7.7091e+07 -1444.46 3.72944e+13 3.94995e+07 14549.3 GPRESSURE: 154350 3.34269e+13 -2.73278e+08 2135.01 -4.69634e+13 7.7091e+07 -1523.2 3.72944e+13 3.94995e+07 14564.3 PRESSAVG: 154350 3.34269e+13 -2.73279e+08 1862.38 -4.69634e+13 7.70913e+07 -1298.31 3.72944e+13 3.94996e+07 14262.3 GPRESSAVG: 154350 3.34269e+13 -2.73279e+08 1859.05 -4.69634e+13 7.70913e+07 -1303.67 3.72944e+13 3.94996e+07 14262.6 ENERGY: 154350 7269.2697 13118.3347 5817.4661 89.9250 -31492.5205 99999999.9999 0.0000 0.0000 8283.1330 99999999.9999 295.7473 99999999.9999 99999999.9999 299.3389 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154400 3.34269e+13 -2.73279e+08 2231.73 -4.69634e+13 7.70919e+07 -1193.32 3.72944e+13 3.94996e+07 14873 GPRESSURE: 154400 3.34269e+13 -2.73279e+08 2220.79 -4.69634e+13 7.70918e+07 -1176.31 3.72944e+13 3.94997e+07 14875.5 PRESSAVG: 154400 3.34269e+13 -2.73278e+08 1763.08 -4.69634e+13 7.70914e+07 -1341.13 3.72944e+13 3.9499e+07 14312.1 GPRESSAVG: 154400 3.34269e+13 -2.73278e+08 1760.94 -4.69634e+13 7.70914e+07 -1334.89 3.72944e+13 3.9499e+07 14304.7 ENERGY: 154400 7164.4336 13050.9304 5763.4310 91.4191 -31481.9983 99999999.9999 0.0000 0.0000 8496.3179 99999999.9999 303.3590 99999999.9999 99999999.9999 301.0173 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154450 3.34269e+13 -2.73278e+08 2061.45 -4.69634e+13 7.70921e+07 -1336.69 3.72944e+13 3.94995e+07 13703 GPRESSURE: 154450 3.34269e+13 -2.73278e+08 2052.7 -4.69634e+13 7.7092e+07 -1356.63 3.72944e+13 3.94995e+07 13762.9 PRESSAVG: 154450 3.34269e+13 -2.73278e+08 1852.54 -4.69634e+13 7.70914e+07 -1108.98 3.72944e+13 3.94991e+07 14138.9 GPRESSAVG: 154450 3.34269e+13 -2.73278e+08 1857.88 -4.69634e+13 7.70914e+07 -1110.76 3.72944e+13 3.94991e+07 14136.5 ENERGY: 154450 7226.6952 13120.3741 5872.2175 96.7991 -31498.0302 99999999.9999 0.0000 0.0000 8235.3627 99999999.9999 294.0417 99999999.9999 99999999.9999 299.3349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154500 3.34269e+13 -2.73278e+08 2171.99 -4.69634e+13 7.70918e+07 -1079.66 3.72944e+13 3.94989e+07 15363.4 GPRESSURE: 154500 3.34269e+13 -2.73278e+08 2154.76 -4.69634e+13 7.70918e+07 -1027.17 3.72944e+13 3.94988e+07 15352.6 PRESSAVG: 154500 3.34269e+13 -2.73278e+08 1907.54 -4.69634e+13 7.70918e+07 -1331.52 3.72944e+13 3.94993e+07 14586 GPRESSAVG: 154500 3.34269e+13 -2.73278e+08 1899.51 -4.69634e+13 7.70918e+07 -1332.79 3.72944e+13 3.94993e+07 14583.9 TIMING: 154500 CPU: 5194.76, 0.0334651/step Wall: 5194.76, 0.0334651/step, 0.897052 hours remaining, 71600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154500 7244.5582 13158.6125 5808.4722 93.3356 -31488.7977 99999999.9999 0.0000 0.0000 8317.5990 99999999.9999 296.9779 99999999.9999 99999999.9999 300.3367 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154550 3.34269e+13 -2.73278e+08 1999.63 -4.69634e+13 7.7092e+07 -730.414 3.72944e+13 3.9499e+07 13792.5 GPRESSURE: 154550 3.34269e+13 -2.73278e+08 1994.84 -4.69634e+13 7.70921e+07 -699.554 3.72944e+13 3.9499e+07 13732.8 PRESSAVG: 154550 3.34269e+13 -2.73279e+08 2081.81 -4.69634e+13 7.70919e+07 -1216.29 3.72944e+13 3.94996e+07 14378.5 GPRESSAVG: 154550 3.34269e+13 -2.73279e+08 2088.7 -4.69634e+13 7.70919e+07 -1216.09 3.72944e+13 3.94996e+07 14371.5 ENERGY: 154550 7219.3709 13001.0911 5815.3885 96.2736 -31488.4620 99999999.9999 0.0000 0.0000 8483.5223 99999999.9999 302.9021 99999999.9999 99999999.9999 301.4043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154600 3.34269e+13 -2.73279e+08 1958.7 -4.69634e+13 7.70905e+07 -1579.36 3.72944e+13 3.94995e+07 15363.1 GPRESSURE: 154600 3.34269e+13 -2.73279e+08 1945.83 -4.69634e+13 7.70905e+07 -1502.6 3.72944e+13 3.94995e+07 15314.9 PRESSAVG: 154600 3.34269e+13 -2.73279e+08 1823.71 -4.69634e+13 7.70913e+07 -976.807 3.72944e+13 3.9499e+07 14329.6 GPRESSAVG: 154600 3.34269e+13 -2.73279e+08 1821.5 -4.69634e+13 7.70913e+07 -972.466 3.72944e+13 3.9499e+07 14328.5 ENERGY: 154600 7191.6884 13059.3796 5771.4336 86.4467 -31463.1788 99999999.9999 0.0000 0.0000 8451.1969 99999999.9999 301.7480 99999999.9999 99999999.9999 301.6032 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154650 3.34269e+13 -2.73279e+08 1380.69 -4.69634e+13 7.70916e+07 -1624.44 3.72944e+13 3.95e+07 14910.8 GPRESSURE: 154650 3.34269e+13 -2.73279e+08 1378.07 -4.69634e+13 7.70915e+07 -1660.02 3.72944e+13 3.94999e+07 14929.1 PRESSAVG: 154650 3.34269e+13 -2.73279e+08 1875.79 -4.69634e+13 7.70914e+07 -1114.13 3.72944e+13 3.94998e+07 14137.7 GPRESSAVG: 154650 3.34269e+13 -2.73279e+08 1877.95 -4.69634e+13 7.70914e+07 -1113.44 3.72944e+13 3.94998e+07 14129.9 ENERGY: 154650 7215.9946 12959.6226 5858.2274 95.6878 -31472.8660 99999999.9999 0.0000 0.0000 8425.0331 99999999.9999 300.8138 99999999.9999 99999999.9999 300.9703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154700 3.34269e+13 -2.73278e+08 2708.95 -4.69634e+13 7.7091e+07 -1718.39 3.72944e+13 3.94993e+07 13934.5 GPRESSURE: 154700 3.34269e+13 -2.73278e+08 2610.16 -4.69634e+13 7.70909e+07 -1708.07 3.72944e+13 3.94993e+07 13930.1 PRESSAVG: 154700 3.34269e+13 -2.73278e+08 2043.1 -4.69634e+13 7.70913e+07 -1578.4 3.72944e+13 3.94994e+07 14379.6 GPRESSAVG: 154700 3.34269e+13 -2.73278e+08 2040.9 -4.69634e+13 7.70912e+07 -1585.72 3.72944e+13 3.94994e+07 14381.8 ENERGY: 154700 7215.9174 13121.0688 5822.8834 95.0123 -31475.0000 99999999.9999 0.0000 0.0000 8414.6478 99999999.9999 300.4430 99999999.9999 99999999.9999 301.9334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154750 3.34269e+13 -2.73279e+08 1154.63 -4.69634e+13 7.70913e+07 -1491.5 3.72944e+13 3.9499e+07 14917.5 GPRESSURE: 154750 3.34269e+13 -2.73279e+08 1208.06 -4.69634e+13 7.70913e+07 -1413.14 3.72944e+13 3.9499e+07 14953.9 PRESSAVG: 154750 3.34269e+13 -2.73278e+08 1807.04 -4.69634e+13 7.70914e+07 -1523.52 3.72944e+13 3.94995e+07 14212.6 GPRESSAVG: 154750 3.34269e+13 -2.73278e+08 1807.37 -4.69634e+13 7.70914e+07 -1515.67 3.72944e+13 3.94995e+07 14210.2 ENERGY: 154750 7238.7541 13072.7915 5831.1216 88.8431 -31459.8356 99999999.9999 0.0000 0.0000 8454.9098 99999999.9999 301.8805 99999999.9999 99999999.9999 302.3110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154800 3.34269e+13 -2.7328e+08 1605.4 -4.69634e+13 7.70915e+07 -854.716 3.72944e+13 3.94997e+07 13203.3 GPRESSURE: 154800 3.34269e+13 -2.7328e+08 1597.7 -4.69634e+13 7.70916e+07 -789.575 3.72944e+13 3.94996e+07 13177.3 PRESSAVG: 154800 3.34269e+13 -2.73279e+08 1797.63 -4.69634e+13 7.70916e+07 -1202.33 3.72944e+13 3.94992e+07 14086.1 GPRESSAVG: 154800 3.34269e+13 -2.73279e+08 1803.66 -4.69634e+13 7.70916e+07 -1207.12 3.72944e+13 3.94992e+07 14083.3 ENERGY: 154800 7254.7363 13084.3861 5833.8374 93.7483 -31446.5390 99999999.9999 0.0000 0.0000 8427.3261 99999999.9999 300.8957 99999999.9999 99999999.9999 301.8437 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154850 3.34269e+13 -2.73278e+08 2086.12 -4.69634e+13 7.70914e+07 -1249.69 3.72944e+13 3.94993e+07 14353.8 GPRESSURE: 154850 3.34269e+13 -2.73278e+08 2121.11 -4.69634e+13 7.70914e+07 -1185.85 3.72944e+13 3.94994e+07 14336.6 PRESSAVG: 154850 3.34269e+13 -2.73278e+08 1962.11 -4.69634e+13 7.70912e+07 -1129.71 3.72944e+13 3.94989e+07 14438.2 GPRESSAVG: 154850 3.34269e+13 -2.73278e+08 1955.94 -4.69634e+13 7.70912e+07 -1131.08 3.72944e+13 3.94989e+07 14431.4 ENERGY: 154850 7262.8628 13044.3403 5809.8919 92.9335 -31487.9888 99999999.9999 0.0000 0.0000 8471.4674 99999999.9999 302.4717 99999999.9999 99999999.9999 302.4447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154900 3.34269e+13 -2.73278e+08 1932.31 -4.69634e+13 7.70919e+07 -1362.68 3.72944e+13 3.94986e+07 13600.1 GPRESSURE: 154900 3.34269e+13 -2.73278e+08 1932.57 -4.69634e+13 7.70919e+07 -1337.72 3.72944e+13 3.94986e+07 13677.5 PRESSAVG: 154900 3.34269e+13 -2.73279e+08 1851.78 -4.69634e+13 7.70917e+07 -1251.31 3.72944e+13 3.94991e+07 14072.6 GPRESSAVG: 154900 3.34269e+13 -2.73279e+08 1853.85 -4.69634e+13 7.70917e+07 -1251.65 3.72944e+13 3.94991e+07 14071.8 ENERGY: 154900 7172.6199 13041.7498 5868.1740 88.9358 -31482.8838 99999999.9999 0.0000 0.0000 8486.2288 99999999.9999 302.9988 99999999.9999 99999999.9999 302.0063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 154950 3.34269e+13 -2.73278e+08 2182.8 -4.69634e+13 7.70912e+07 -1529.59 3.72944e+13 3.94984e+07 15156.9 GPRESSURE: 154950 3.34269e+13 -2.73279e+08 2194.09 -4.69634e+13 7.70913e+07 -1550.66 3.72944e+13 3.94983e+07 15134.7 PRESSAVG: 154950 3.34269e+13 -2.73278e+08 1983.07 -4.69634e+13 7.70912e+07 -969.677 3.72944e+13 3.94992e+07 14484.2 GPRESSAVG: 154950 3.34269e+13 -2.73278e+08 1978.62 -4.69634e+13 7.70912e+07 -973.005 3.72944e+13 3.94992e+07 14483.3 ENERGY: 154950 7199.2084 13140.7910 5843.9884 89.7871 -31529.4231 99999999.9999 0.0000 0.0000 8415.5435 99999999.9999 300.4750 99999999.9999 99999999.9999 301.9853 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155000 3.34269e+13 -2.73279e+08 1903.57 -4.69634e+13 7.70915e+07 -1075.02 3.72944e+13 3.95e+07 13866.9 GPRESSURE: 155000 3.34269e+13 -2.73279e+08 1938.05 -4.69634e+13 7.70914e+07 -1082.82 3.72944e+13 3.95e+07 13877.9 PRESSAVG: 155000 3.34269e+13 -2.73278e+08 1898.78 -4.69634e+13 7.70913e+07 -1580.96 3.72944e+13 3.94991e+07 14273.4 GPRESSAVG: 155000 3.34269e+13 -2.73278e+08 1903.18 -4.69634e+13 7.70913e+07 -1583.35 3.72944e+13 3.94991e+07 14264.6 TIMING: 155000 CPU: 5211.53, 0.0335236/step Wall: 5211.53, 0.0335236/step, 0.893963 hours remaining, 71737 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 155000 7230.4627 13056.8792 5828.0593 104.9047 -31467.9805 99999999.9999 0.0000 0.0000 8428.6443 99999999.9999 300.9427 99999999.9999 99999999.9999 301.5548 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155050 3.34269e+13 -2.73279e+08 2773.92 -4.69634e+13 7.70913e+07 -1032.21 3.72944e+13 3.9499e+07 13549.7 GPRESSURE: 155050 3.34269e+13 -2.73279e+08 2821.19 -4.69634e+13 7.70913e+07 -954.134 3.72944e+13 3.9499e+07 13521.5 PRESSAVG: 155050 3.34269e+13 -2.73279e+08 1861.26 -4.69634e+13 7.70914e+07 -1107.88 3.72944e+13 3.94995e+07 14429 GPRESSAVG: 155050 3.34269e+13 -2.73279e+08 1864.25 -4.69634e+13 7.70914e+07 -1105.55 3.72944e+13 3.94995e+07 14429.2 ENERGY: 155050 7177.8260 13028.9249 5829.9255 93.7847 -31493.2467 99999999.9999 0.0000 0.0000 8504.4355 99999999.9999 303.6488 99999999.9999 99999999.9999 300.8940 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155100 3.34269e+13 -2.73278e+08 2616.3 -4.69634e+13 7.70907e+07 -414.876 3.72944e+13 3.94998e+07 15659.1 GPRESSURE: 155100 3.34269e+13 -2.73278e+08 2599.14 -4.69634e+13 7.70907e+07 -393.718 3.72944e+13 3.94998e+07 15658.7 PRESSAVG: 155100 3.34269e+13 -2.73279e+08 1974.6 -4.69634e+13 7.70915e+07 -1096.49 3.72944e+13 3.94987e+07 14035.5 GPRESSAVG: 155100 3.34269e+13 -2.73279e+08 1973.67 -4.69634e+13 7.70915e+07 -1098.59 3.72944e+13 3.94987e+07 14033.2 ENERGY: 155100 7197.1669 13112.0962 5853.0005 85.7283 -31484.6811 99999999.9999 0.0000 0.0000 8445.7542 99999999.9999 301.5536 99999999.9999 99999999.9999 300.9230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155150 3.34269e+13 -2.73278e+08 1242.7 -4.69634e+13 7.70912e+07 -1126.44 3.72944e+13 3.94994e+07 13821.1 GPRESSURE: 155150 3.34269e+13 -2.73278e+08 1284.14 -4.69634e+13 7.70913e+07 -1108.44 3.72944e+13 3.94994e+07 13747.9 PRESSAVG: 155150 3.34269e+13 -2.73279e+08 2048.32 -4.69634e+13 7.70913e+07 -1346.01 3.72944e+13 3.94997e+07 14356.3 GPRESSAVG: 155150 3.34269e+13 -2.73279e+08 2048.15 -4.69634e+13 7.70913e+07 -1345.88 3.72944e+13 3.94997e+07 14348.7 ENERGY: 155150 7209.5589 13088.3957 5818.5448 96.8283 -31485.0546 99999999.9999 0.0000 0.0000 8459.3473 99999999.9999 302.0390 99999999.9999 99999999.9999 301.6430 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155200 3.34269e+13 -2.73278e+08 2413.65 -4.69634e+13 7.70908e+07 -1414.36 3.72944e+13 3.94993e+07 15060.2 GPRESSURE: 155200 3.34269e+13 -2.73279e+08 2404.09 -4.69634e+13 7.70909e+07 -1403.29 3.72944e+13 3.94992e+07 15012.8 PRESSAVG: 155200 3.34269e+13 -2.73278e+08 2148.11 -4.69634e+13 7.70913e+07 -1490.5 3.72944e+13 3.94994e+07 14207.1 GPRESSAVG: 155200 3.34269e+13 -2.73278e+08 2147.91 -4.69634e+13 7.70912e+07 -1490.32 3.72944e+13 3.94994e+07 14199.3 ENERGY: 155200 7230.2684 13066.4189 5805.8069 84.5442 -31439.8758 99999999.9999 0.0000 0.0000 8429.8021 99999999.9999 300.9841 99999999.9999 99999999.9999 302.2828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155250 3.34269e+13 -2.73279e+08 1854.44 -4.69634e+13 7.70915e+07 -1536.13 3.72944e+13 3.95005e+07 14561.6 GPRESSURE: 155250 3.34269e+13 -2.73279e+08 1840.86 -4.69634e+13 7.70915e+07 -1540.44 3.72944e+13 3.95004e+07 14588.8 PRESSAVG: 155250 3.34269e+13 -2.73279e+08 1898.61 -4.69634e+13 7.70915e+07 -1297.77 3.72944e+13 3.94992e+07 14279.2 GPRESSAVG: 155250 3.34269e+13 -2.73279e+08 1898.62 -4.69634e+13 7.70914e+07 -1298.07 3.72944e+13 3.94992e+07 14275.9 ENERGY: 155250 7249.5733 13029.1119 5799.9275 83.8938 -31467.3880 99999999.9999 0.0000 0.0000 8469.8837 99999999.9999 302.4152 99999999.9999 99999999.9999 300.6875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155300 3.34269e+13 -2.73279e+08 1075.2 -4.69634e+13 7.70909e+07 -782.087 3.72944e+13 3.94996e+07 14263.5 GPRESSURE: 155300 3.34269e+13 -2.73279e+08 1064.7 -4.69634e+13 7.70909e+07 -852.011 3.72944e+13 3.94996e+07 14251.8 PRESSAVG: 155300 3.34269e+13 -2.73278e+08 1945.98 -4.69634e+13 7.70913e+07 -1266.73 3.72944e+13 3.94997e+07 14281 GPRESSAVG: 155300 3.34269e+13 -2.73278e+08 1944.64 -4.69634e+13 7.70913e+07 -1273.24 3.72944e+13 3.94997e+07 14277.3 ENERGY: 155300 7219.1411 13044.4639 5847.2686 96.4905 -31465.6534 99999999.9999 0.0000 0.0000 8344.7988 99999999.9999 297.9490 99999999.9999 99999999.9999 300.4005 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155350 3.34269e+13 -2.73279e+08 1506.83 -4.69634e+13 7.70919e+07 -391.348 3.72944e+13 3.94972e+07 14992.7 GPRESSURE: 155350 3.34269e+13 -2.73279e+08 1508.97 -4.69634e+13 7.7092e+07 -426.197 3.72944e+13 3.94972e+07 14993.2 PRESSAVG: 155350 3.34269e+13 -2.73279e+08 1603.17 -4.69634e+13 7.7091e+07 -1051.04 3.72944e+13 3.94994e+07 14303 GPRESSAVG: 155350 3.34269e+13 -2.73279e+08 1601.86 -4.69634e+13 7.7091e+07 -1046.86 3.72944e+13 3.94994e+07 14302.4 ENERGY: 155350 7235.0481 12986.5504 5778.8543 100.1671 -31466.3115 99999999.9999 0.0000 0.0000 8364.9785 99999999.9999 298.6696 99999999.9999 99999999.9999 300.0169 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155400 3.34269e+13 -2.73279e+08 2097.14 -4.69634e+13 7.70918e+07 -1369.11 3.72944e+13 3.94994e+07 13831.2 GPRESSURE: 155400 3.34269e+13 -2.73279e+08 2063.65 -4.69634e+13 7.70918e+07 -1333.8 3.72944e+13 3.94993e+07 13841.6 PRESSAVG: 155400 3.34269e+13 -2.73279e+08 1882.71 -4.69634e+13 7.70915e+07 -1227.72 3.72944e+13 3.94992e+07 14438.7 GPRESSAVG: 155400 3.34269e+13 -2.73279e+08 1883.44 -4.69634e+13 7.70915e+07 -1228.48 3.72944e+13 3.94992e+07 14434.2 ENERGY: 155400 7186.5337 13129.9680 5816.1814 90.6840 -31474.1040 99999999.9999 0.0000 0.0000 8426.5454 99999999.9999 300.8678 99999999.9999 99999999.9999 300.3197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155450 3.34269e+13 -2.73279e+08 2121.1 -4.69634e+13 7.70913e+07 -1267.91 3.72944e+13 3.94994e+07 14029.1 GPRESSURE: 155450 3.34269e+13 -2.73279e+08 2162.6 -4.69634e+13 7.70913e+07 -1249.02 3.72944e+13 3.94995e+07 14069.8 PRESSAVG: 155450 3.34269e+13 -2.73279e+08 1900.43 -4.69634e+13 7.70913e+07 -1168.54 3.72944e+13 3.94996e+07 14521.4 GPRESSAVG: 155450 3.34269e+13 -2.73279e+08 1901.5 -4.69634e+13 7.70913e+07 -1169.47 3.72944e+13 3.94996e+07 14518.5 ENERGY: 155450 7199.0781 13145.0727 5824.9436 96.7745 -31520.3019 99999999.9999 0.0000 0.0000 8431.2651 99999999.9999 301.0363 99999999.9999 99999999.9999 301.7656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155500 3.34269e+13 -2.73279e+08 2119.51 -4.69634e+13 7.70919e+07 -1178.73 3.72944e+13 3.94987e+07 13082.3 GPRESSURE: 155500 3.34269e+13 -2.73279e+08 2035.01 -4.69634e+13 7.70919e+07 -1197.3 3.72944e+13 3.94987e+07 13091.4 PRESSAVG: 155500 3.34269e+13 -2.73279e+08 1972.88 -4.69634e+13 7.70914e+07 -1141.45 3.72944e+13 3.94992e+07 13989.3 GPRESSAVG: 155500 3.34269e+13 -2.73279e+08 1971.62 -4.69634e+13 7.70914e+07 -1144.55 3.72944e+13 3.94992e+07 13986.8 TIMING: 155500 CPU: 5228.28, 0.0335038/step Wall: 5228.28, 0.0335038/step, 0.888782 hours remaining, 71532 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 155500 7251.4929 13043.8608 5823.2145 93.6211 -31464.7842 99999999.9999 0.0000 0.0000 8433.8599 99999999.9999 301.1289 99999999.9999 99999999.9999 301.7785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155550 3.34269e+13 -2.73279e+08 2249.67 -4.69634e+13 7.70923e+07 -1418.78 3.72944e+13 3.94998e+07 13940.8 GPRESSURE: 155550 3.34269e+13 -2.73279e+08 2259.13 -4.69634e+13 7.70922e+07 -1411.84 3.72944e+13 3.94999e+07 13980.9 PRESSAVG: 155550 3.34269e+13 -2.73279e+08 2008.85 -4.69634e+13 7.70917e+07 -977.084 3.72944e+13 3.94993e+07 14223.7 GPRESSAVG: 155550 3.34269e+13 -2.73279e+08 2009.42 -4.69634e+13 7.70917e+07 -975.105 3.72944e+13 3.94993e+07 14218.4 ENERGY: 155550 7180.2481 13125.0578 5793.1309 85.2856 -31503.6538 99999999.9999 0.0000 0.0000 8450.8266 99999999.9999 301.7347 99999999.9999 99999999.9999 301.2970 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155600 3.34269e+13 -2.73278e+08 2489.46 -4.69634e+13 7.70917e+07 -1872.18 3.72944e+13 3.95e+07 13887.5 GPRESSURE: 155600 3.34269e+13 -2.73278e+08 2499.25 -4.69634e+13 7.70917e+07 -1856.92 3.72944e+13 3.95e+07 13927.6 PRESSAVG: 155600 3.34269e+13 -2.73279e+08 1952.63 -4.69634e+13 7.70915e+07 -1401.54 3.72944e+13 3.9499e+07 14292.7 GPRESSAVG: 155600 3.34269e+13 -2.73279e+08 1951.64 -4.69634e+13 7.70915e+07 -1397.47 3.72944e+13 3.9499e+07 14291.2 ENERGY: 155600 7176.2555 13067.0515 5803.8816 91.7290 -31484.6004 99999999.9999 0.0000 0.0000 8435.2992 99999999.9999 301.1803 99999999.9999 99999999.9999 300.4568 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155650 3.34269e+13 -2.73278e+08 1553.31 -4.69634e+13 7.70912e+07 -1259.78 3.72944e+13 3.95002e+07 13958.7 GPRESSURE: 155650 3.34269e+13 -2.73278e+08 1554.62 -4.69634e+13 7.70913e+07 -1300.42 3.72944e+13 3.95001e+07 13930.8 PRESSAVG: 155650 3.34269e+13 -2.73278e+08 1670.15 -4.69634e+13 7.70913e+07 -1168.63 3.72944e+13 3.94999e+07 14310.7 GPRESSAVG: 155650 3.34269e+13 -2.73278e+08 1671.74 -4.69634e+13 7.70913e+07 -1173.22 3.72944e+13 3.94999e+07 14303 ENERGY: 155650 7187.5028 13112.6524 5798.1936 85.3655 -31481.1155 99999999.9999 0.0000 0.0000 8399.2245 99999999.9999 299.8923 99999999.9999 99999999.9999 302.4404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155700 3.34269e+13 -2.73279e+08 2086.57 -4.69634e+13 7.70918e+07 -1237.23 3.72944e+13 3.95e+07 14914.8 GPRESSURE: 155700 3.34269e+13 -2.73279e+08 2044.57 -4.69634e+13 7.70918e+07 -1282.69 3.72944e+13 3.95e+07 14844.6 PRESSAVG: 155700 3.34269e+13 -2.73279e+08 2048.17 -4.69634e+13 7.70916e+07 -1254.49 3.72944e+13 3.94993e+07 14338.5 GPRESSAVG: 155700 3.34269e+13 -2.73279e+08 2047.25 -4.69634e+13 7.70915e+07 -1251.91 3.72944e+13 3.94993e+07 14332.2 ENERGY: 155700 7135.9574 12975.7716 5815.5670 86.2645 -31454.9378 99999999.9999 0.0000 0.0000 8566.2507 99999999.9999 305.8559 99999999.9999 99999999.9999 301.7027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155750 3.34269e+13 -2.73279e+08 1934.83 -4.69634e+13 7.70918e+07 -1769.36 3.72944e+13 3.9499e+07 14392.4 GPRESSURE: 155750 3.34269e+13 -2.73279e+08 1937.14 -4.69634e+13 7.70918e+07 -1766.97 3.72944e+13 3.9499e+07 14363.5 PRESSAVG: 155750 3.34269e+13 -2.73279e+08 1887.2 -4.69634e+13 7.7091e+07 -1127.01 3.72944e+13 3.94991e+07 14227.7 GPRESSAVG: 155750 3.34269e+13 -2.73279e+08 1883.11 -4.69634e+13 7.7091e+07 -1129.16 3.72944e+13 3.94991e+07 14223.6 ENERGY: 155750 7193.2114 13131.7866 5866.8275 96.6010 -31478.6178 99999999.9999 0.0000 0.0000 8365.4483 99999999.9999 298.6863 99999999.9999 99999999.9999 301.1768 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155800 3.34269e+13 -2.73279e+08 1047.91 -4.69634e+13 7.70913e+07 -1583.27 3.72944e+13 3.95002e+07 14811.6 GPRESSURE: 155800 3.34269e+13 -2.73279e+08 1055.29 -4.69634e+13 7.70913e+07 -1693.02 3.72944e+13 3.95002e+07 14865 PRESSAVG: 155800 3.34269e+13 -2.73279e+08 1582.83 -4.69634e+13 7.70915e+07 -1523.35 3.72944e+13 3.9499e+07 14526.1 GPRESSAVG: 155800 3.34269e+13 -2.73279e+08 1586.73 -4.69634e+13 7.70915e+07 -1523.56 3.72944e+13 3.9499e+07 14523.9 ENERGY: 155800 7203.6939 13120.7007 5805.2140 97.9405 -31447.6636 99999999.9999 0.0000 0.0000 8475.4981 99999999.9999 302.6156 99999999.9999 99999999.9999 302.6735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155850 3.34269e+13 -2.73278e+08 1722.82 -4.69634e+13 7.70919e+07 -584.353 3.72944e+13 3.94983e+07 14248.4 GPRESSURE: 155850 3.34269e+13 -2.73278e+08 1705.82 -4.69634e+13 7.70919e+07 -575.949 3.72944e+13 3.94983e+07 14266.7 PRESSAVG: 155850 3.34269e+13 -2.73278e+08 1836.58 -4.69634e+13 7.70916e+07 -1096.17 3.72944e+13 3.94995e+07 14115.9 GPRESSAVG: 155850 3.34269e+13 -2.73278e+08 1835.67 -4.69634e+13 7.70916e+07 -1098.85 3.72944e+13 3.94995e+07 14111.5 ENERGY: 155850 7173.3447 13098.7925 5829.8019 99.0044 -31466.2411 99999999.9999 0.0000 0.0000 8510.8826 99999999.9999 303.8790 99999999.9999 99999999.9999 302.8152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155900 3.34269e+13 -2.7328e+08 1870.1 -4.69634e+13 7.70911e+07 -1157.66 3.72944e+13 3.94981e+07 13876.5 GPRESSURE: 155900 3.34269e+13 -2.7328e+08 1898.14 -4.69634e+13 7.70911e+07 -1108.42 3.72944e+13 3.94981e+07 13872.8 PRESSAVG: 155900 3.34269e+13 -2.73278e+08 2142.2 -4.69634e+13 7.7091e+07 -1184.66 3.72944e+13 3.94993e+07 14129.3 GPRESSAVG: 155900 3.34269e+13 -2.73278e+08 2140.5 -4.69634e+13 7.7091e+07 -1183.65 3.72944e+13 3.94993e+07 14126.9 ENERGY: 155900 7193.9488 13052.2209 5825.6126 95.7037 -31479.4631 99999999.9999 0.0000 0.0000 8434.9169 99999999.9999 301.1667 99999999.9999 99999999.9999 301.0876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 155950 3.34269e+13 -2.73279e+08 1350.16 -4.69634e+13 7.70912e+07 -1108.69 3.72944e+13 3.95e+07 14249.6 GPRESSURE: 155950 3.34269e+13 -2.73279e+08 1254.87 -4.69634e+13 7.70912e+07 -1068.17 3.72944e+13 3.95001e+07 14216.5 PRESSAVG: 155950 3.34269e+13 -2.73279e+08 1494.36 -4.69634e+13 7.70915e+07 -1496.47 3.72944e+13 3.94994e+07 14306.5 GPRESSAVG: 155950 3.34269e+13 -2.73279e+08 1497.57 -4.69634e+13 7.70915e+07 -1491.33 3.72944e+13 3.94994e+07 14303.5 ENERGY: 155950 7192.4699 13092.0477 5807.5167 93.7028 -31434.9820 99999999.9999 0.0000 0.0000 8352.3959 99999999.9999 298.2203 99999999.9999 99999999.9999 300.4399 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156000 3.34269e+13 -2.73279e+08 1755.73 -4.69634e+13 7.70916e+07 -1001.48 3.72944e+13 3.94993e+07 15530.8 GPRESSURE: 156000 3.34269e+13 -2.73279e+08 1713.06 -4.69634e+13 7.70916e+07 -1103.17 3.72944e+13 3.94993e+07 15507.5 PRESSAVG: 156000 3.34269e+13 -2.73279e+08 1953.89 -4.69634e+13 7.70912e+07 -1226.11 3.72944e+13 3.94995e+07 14198.3 GPRESSAVG: 156000 3.34269e+13 -2.73279e+08 1950.47 -4.69634e+13 7.70912e+07 -1228.57 3.72944e+13 3.94995e+07 14193.2 TIMING: 156000 CPU: 5245.03, 0.0335005/step Wall: 5245.03, 0.0335005/step, 0.88404 hours remaining, 71745 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156000 7196.5316 13004.9044 5816.9417 93.1751 -31454.6867 99999999.9999 0.0000 0.0000 8334.9581 99999999.9999 297.5977 99999999.9999 99999999.9999 299.7119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156050 3.34269e+13 -2.73279e+08 1838.96 -4.69634e+13 7.70916e+07 -1277.54 3.72944e+13 3.94992e+07 13768.8 GPRESSURE: 156050 3.34269e+13 -2.73279e+08 1768.88 -4.69634e+13 7.70916e+07 -1301.6 3.72944e+13 3.94992e+07 13813.9 PRESSAVG: 156050 3.34269e+13 -2.73279e+08 1990.9 -4.69634e+13 7.70915e+07 -1091.36 3.72944e+13 3.94995e+07 14341.8 GPRESSAVG: 156050 3.34269e+13 -2.73279e+08 1990.16 -4.69634e+13 7.70915e+07 -1093.56 3.72944e+13 3.94995e+07 14341.8 ENERGY: 156050 7227.6396 13125.0338 5840.3820 94.6713 -31483.7550 99999999.9999 0.0000 0.0000 8339.0361 99999999.9999 297.7433 99999999.9999 99999999.9999 299.7501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156100 3.34269e+13 -2.73279e+08 2026.09 -4.69634e+13 7.70918e+07 -1504.7 3.72944e+13 3.94996e+07 13835.5 GPRESSURE: 156100 3.34269e+13 -2.73279e+08 2015.58 -4.69634e+13 7.70918e+07 -1507.57 3.72944e+13 3.94996e+07 13855.3 PRESSAVG: 156100 3.34269e+13 -2.73279e+08 2106.17 -4.69634e+13 7.70912e+07 -1380.42 3.72944e+13 3.94993e+07 14477.8 GPRESSAVG: 156100 3.34269e+13 -2.73279e+08 2101.77 -4.69634e+13 7.70911e+07 -1378.51 3.72944e+13 3.94993e+07 14474.6 ENERGY: 156100 7229.9089 13053.0674 5819.7216 93.8304 -31459.5269 99999999.9999 0.0000 0.0000 8304.4421 99999999.9999 296.5081 99999999.9999 99999999.9999 299.8819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156150 3.34269e+13 -2.73279e+08 1763.82 -4.69634e+13 7.70916e+07 -1390.68 3.72944e+13 3.94999e+07 13709 GPRESSURE: 156150 3.34269e+13 -2.73279e+08 1798.84 -4.69634e+13 7.70916e+07 -1373.74 3.72944e+13 3.94998e+07 13681.7 PRESSAVG: 156150 3.34269e+13 -2.73278e+08 1988.7 -4.69634e+13 7.70918e+07 -1325.8 3.72944e+13 3.94994e+07 14193.8 GPRESSAVG: 156150 3.34269e+13 -2.73278e+08 1995.67 -4.69634e+13 7.70918e+07 -1324.06 3.72944e+13 3.94994e+07 14189.5 ENERGY: 156150 7195.0194 13058.7012 5821.5131 80.7884 -31443.5337 99999999.9999 0.0000 0.0000 8285.2526 99999999.9999 295.8230 99999999.9999 99999999.9999 297.8176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156200 3.34269e+13 -2.73279e+08 2523.06 -4.69634e+13 7.7092e+07 -1137.64 3.72944e+13 3.95003e+07 15082.9 GPRESSURE: 156200 3.34269e+13 -2.73279e+08 2549.32 -4.69634e+13 7.7092e+07 -1112.93 3.72944e+13 3.95002e+07 15113.9 PRESSAVG: 156200 3.34269e+13 -2.73279e+08 2001.99 -4.69634e+13 7.70914e+07 -1327.31 3.72944e+13 3.9499e+07 14001.3 GPRESSAVG: 156200 3.34269e+13 -2.73279e+08 2002.34 -4.69634e+13 7.70914e+07 -1324.47 3.72944e+13 3.9499e+07 13997.1 ENERGY: 156200 7152.9741 13084.2361 5815.5459 87.8629 -31500.8032 99999999.9999 0.0000 0.0000 8393.7213 99999999.9999 299.6958 99999999.9999 99999999.9999 297.2860 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156250 3.34269e+13 -2.73278e+08 2383.66 -4.69634e+13 7.70919e+07 -1737.07 3.72944e+13 3.94987e+07 14335.8 GPRESSURE: 156250 3.34269e+13 -2.73278e+08 2365.83 -4.69634e+13 7.70919e+07 -1728.53 3.72944e+13 3.94987e+07 14334.6 PRESSAVG: 156250 3.34269e+13 -2.73278e+08 1953.04 -4.69634e+13 7.70915e+07 -1275.67 3.72944e+13 3.94995e+07 14226.1 GPRESSAVG: 156250 3.34269e+13 -2.73278e+08 1951.55 -4.69634e+13 7.70915e+07 -1284.02 3.72944e+13 3.94995e+07 14221.3 ENERGY: 156250 7115.5252 13143.7121 5835.6770 85.1497 -31490.0052 99999999.9999 0.0000 0.0000 8277.7621 99999999.9999 295.5555 99999999.9999 99999999.9999 297.9292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156300 3.34269e+13 -2.73278e+08 1934.9 -4.69634e+13 7.70917e+07 -1276.02 3.72944e+13 3.9498e+07 13657.8 GPRESSURE: 156300 3.34269e+13 -2.73278e+08 2025.39 -4.69634e+13 7.70916e+07 -1281.08 3.72944e+13 3.9498e+07 13736.8 PRESSAVG: 156300 3.34269e+13 -2.73278e+08 1897.38 -4.69634e+13 7.70913e+07 -1043.49 3.72944e+13 3.94989e+07 14555.2 GPRESSAVG: 156300 3.34269e+13 -2.73278e+08 1903.81 -4.69634e+13 7.70913e+07 -1042.02 3.72944e+13 3.94989e+07 14556.2 ENERGY: 156300 7138.7320 13007.8657 5845.2222 101.4132 -31473.6060 99999999.9999 0.0000 0.0000 8372.9065 99999999.9999 298.9526 99999999.9999 99999999.9999 297.6395 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156350 3.34269e+13 -2.73279e+08 1231.41 -4.69634e+13 7.70919e+07 -1802.15 3.72944e+13 3.94979e+07 14207.5 GPRESSURE: 156350 3.34269e+13 -2.73278e+08 1191.86 -4.69634e+13 7.70919e+07 -1853.01 3.72944e+13 3.94979e+07 14243.1 PRESSAVG: 156350 3.34269e+13 -2.73279e+08 1778.7 -4.69634e+13 7.70917e+07 -1178.59 3.72944e+13 3.9499e+07 13962.4 GPRESSAVG: 156350 3.34269e+13 -2.73279e+08 1777.55 -4.69634e+13 7.70917e+07 -1175.35 3.72944e+13 3.9499e+07 13956.2 ENERGY: 156350 7133.6571 12975.0373 5811.7965 99.6121 -31483.3297 99999999.9999 0.0000 0.0000 8404.3309 99999999.9999 300.0746 99999999.9999 99999999.9999 298.3239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5284.44 LOAD: AVG 3.02217 MAX 3.25493 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.983684 LDB: TIME 5284.44 LOAD: AVG 3.02217 MAX 3.08253 PROXIES: TOTAL 468 MAXPE 14 MAXPATCH 8 Refine 0.983684 PRESSURE: 156400 3.34269e+13 -2.73279e+08 2770.61 -4.69634e+13 7.70921e+07 -1373.53 3.72944e+13 3.94992e+07 14248.7 GPRESSURE: 156400 3.34269e+13 -2.73279e+08 2783.73 -4.69634e+13 7.70921e+07 -1306.8 3.72944e+13 3.94993e+07 14316.2 PRESSAVG: 156400 3.34269e+13 -2.73279e+08 2002.82 -4.69634e+13 7.70915e+07 -1452.21 3.72944e+13 3.94992e+07 14255 GPRESSAVG: 156400 3.34269e+13 -2.73279e+08 1998.25 -4.69634e+13 7.70915e+07 -1449.96 3.72944e+13 3.94992e+07 14253.6 ENERGY: 156400 7159.2071 13019.1804 5777.6945 87.2634 -31443.1297 99999999.9999 0.0000 0.0000 8489.8027 99999999.9999 303.1264 99999999.9999 99999999.9999 299.8151 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156450 3.34269e+13 -2.73279e+08 2536.02 -4.69634e+13 7.70917e+07 -1609.69 3.72944e+13 3.94977e+07 14940.6 GPRESSURE: 156450 3.34269e+13 -2.73279e+08 2500.26 -4.69634e+13 7.70917e+07 -1599.28 3.72944e+13 3.94978e+07 14973.9 PRESSAVG: 156450 3.34269e+13 -2.73279e+08 2080.86 -4.69634e+13 7.70917e+07 -1621.81 3.72944e+13 3.94991e+07 14556.1 GPRESSAVG: 156450 3.34269e+13 -2.73279e+08 2081.15 -4.69634e+13 7.70917e+07 -1621.74 3.72944e+13 3.94991e+07 14554.1 ENERGY: 156450 7186.5985 13111.9421 5792.8164 92.0768 -31457.8433 99999999.9999 0.0000 0.0000 8348.3994 99999999.9999 298.0776 99999999.9999 99999999.9999 300.3788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156500 3.34269e+13 -2.73278e+08 2110.17 -4.69634e+13 7.70906e+07 -1882.3 3.72944e+13 3.95e+07 13786.3 GPRESSURE: 156500 3.34269e+13 -2.73278e+08 2058.22 -4.69634e+13 7.70906e+07 -1906.99 3.72944e+13 3.95e+07 13757.2 PRESSAVG: 156500 3.34269e+13 -2.73278e+08 1840.31 -4.69634e+13 7.70912e+07 -1186.45 3.72944e+13 3.94991e+07 14270.7 GPRESSAVG: 156500 3.34269e+13 -2.73278e+08 1840.65 -4.69634e+13 7.70912e+07 -1189.3 3.72944e+13 3.94991e+07 14265.4 TIMING: 156500 CPU: 5261.81, 0.0335707/step Wall: 5261.81, 0.0335707/step, 0.881232 hours remaining, 71422 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156500 7204.2325 12969.2407 5794.1431 97.9631 -31451.5560 99999999.9999 0.0000 0.0000 8468.0375 99999999.9999 302.3492 99999999.9999 99999999.9999 299.9112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156550 3.34269e+13 -2.73278e+08 1673.17 -4.69634e+13 7.70918e+07 -1213.07 3.72944e+13 3.95001e+07 13333.1 GPRESSURE: 156550 3.34269e+13 -2.73278e+08 1623.73 -4.69634e+13 7.70917e+07 -1169.66 3.72944e+13 3.95002e+07 13421 PRESSAVG: 156550 3.34269e+13 -2.73278e+08 1912.49 -4.69634e+13 7.70916e+07 -1058.13 3.72944e+13 3.94995e+07 14394.8 GPRESSAVG: 156550 3.34269e+13 -2.73278e+08 1915.18 -4.69634e+13 7.70916e+07 -1057.38 3.72944e+13 3.94995e+07 14391.6 ENERGY: 156550 7188.3465 13044.4768 5877.8046 84.5844 -31471.8617 99999999.9999 0.0000 0.0000 8307.1576 99999999.9999 296.6051 99999999.9999 99999999.9999 299.4552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156600 3.34269e+13 -2.73278e+08 2093.69 -4.69634e+13 7.70916e+07 -1343.62 3.72944e+13 3.94999e+07 13412.4 GPRESSURE: 156600 3.34269e+13 -2.73278e+08 2047.7 -4.69634e+13 7.70916e+07 -1283.86 3.72944e+13 3.94999e+07 13430.5 PRESSAVG: 156600 3.34269e+13 -2.73278e+08 1952.71 -4.69634e+13 7.70912e+07 -1231.02 3.72944e+13 3.9499e+07 14203.9 GPRESSAVG: 156600 3.34269e+13 -2.73278e+08 1951.09 -4.69634e+13 7.70912e+07 -1228.15 3.72944e+13 3.9499e+07 14201.4 ENERGY: 156600 7222.8888 13097.3548 5828.9627 88.8665 -31475.6410 99999999.9999 0.0000 0.0000 8375.1145 99999999.9999 299.0315 99999999.9999 99999999.9999 299.1423 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156650 3.34269e+13 -2.73279e+08 1869.52 -4.69634e+13 7.7092e+07 -1215.08 3.72944e+13 3.94997e+07 14964.5 GPRESSURE: 156650 3.34269e+13 -2.73279e+08 1864.28 -4.69634e+13 7.7092e+07 -1230.2 3.72944e+13 3.94996e+07 14876 PRESSAVG: 156650 3.34269e+13 -2.73279e+08 2048.55 -4.69634e+13 7.70915e+07 -1277.19 3.72944e+13 3.94991e+07 14261.5 GPRESSAVG: 156650 3.34269e+13 -2.73279e+08 2048.55 -4.69634e+13 7.70914e+07 -1279.68 3.72944e+13 3.94991e+07 14259.3 ENERGY: 156650 7174.6927 13089.6210 5837.7969 88.0822 -31472.7726 99999999.9999 0.0000 0.0000 8466.9767 99999999.9999 302.3114 99999999.9999 99999999.9999 301.1694 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156700 3.34269e+13 -2.73278e+08 1671.67 -4.69634e+13 7.70909e+07 -601.86 3.72944e+13 3.95003e+07 15929 GPRESSURE: 156700 3.34269e+13 -2.73278e+08 1661.07 -4.69634e+13 7.70909e+07 -622.13 3.72944e+13 3.95002e+07 15885 PRESSAVG: 156700 3.34269e+13 -2.73279e+08 1805.32 -4.69634e+13 7.70915e+07 -1120.61 3.72944e+13 3.94994e+07 14470.1 GPRESSAVG: 156700 3.34269e+13 -2.73279e+08 1804.78 -4.69634e+13 7.70915e+07 -1116.7 3.72944e+13 3.94994e+07 14461.8 ENERGY: 156700 7237.4728 13035.7397 5840.2162 89.6889 -31492.7941 99999999.9999 0.0000 0.0000 8477.7640 99999999.9999 302.6965 99999999.9999 99999999.9999 301.1418 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156750 3.34269e+13 -2.73278e+08 1691.61 -4.69634e+13 7.70914e+07 -2134.81 3.72944e+13 3.94993e+07 14476.6 GPRESSURE: 156750 3.34269e+13 -2.73278e+08 1658.34 -4.69634e+13 7.70914e+07 -2128.04 3.72944e+13 3.94992e+07 14519.6 PRESSAVG: 156750 3.34269e+13 -2.73279e+08 1801.68 -4.69634e+13 7.70912e+07 -1532.02 3.72944e+13 3.9499e+07 13886.2 GPRESSAVG: 156750 3.34269e+13 -2.73279e+08 1802.66 -4.69634e+13 7.70912e+07 -1533.96 3.72944e+13 3.9499e+07 13887.8 ENERGY: 156750 7202.9357 13110.6770 5852.1076 93.7114 -31453.6365 99999999.9999 0.0000 0.0000 8419.0020 99999999.9999 300.5984 99999999.9999 99999999.9999 303.6391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156800 3.34269e+13 -2.73278e+08 2451.67 -4.69634e+13 7.70902e+07 -451.491 3.72944e+13 3.95003e+07 13617.1 GPRESSURE: 156800 3.34269e+13 -2.73278e+08 2459.48 -4.69634e+13 7.70902e+07 -493.576 3.72944e+13 3.95002e+07 13569 PRESSAVG: 156800 3.34269e+13 -2.73279e+08 2057 -4.69634e+13 7.70911e+07 -1243.37 3.72944e+13 3.95e+07 14420.3 GPRESSAVG: 156800 3.34269e+13 -2.73279e+08 2061.56 -4.69634e+13 7.70911e+07 -1240.89 3.72944e+13 3.95e+07 14412.3 ENERGY: 156800 7184.2658 13030.3499 5862.7028 96.5303 -31464.2344 99999999.9999 0.0000 0.0000 8467.7947 99999999.9999 302.3406 99999999.9999 99999999.9999 302.6362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156850 3.34269e+13 -2.73278e+08 2019.54 -4.69634e+13 7.70908e+07 -923.796 3.72944e+13 3.9499e+07 14492.9 GPRESSURE: 156850 3.34269e+13 -2.73278e+08 2042.64 -4.69634e+13 7.70907e+07 -992.821 3.72944e+13 3.94989e+07 14498.7 PRESSAVG: 156850 3.34269e+13 -2.73278e+08 1874.17 -4.69634e+13 7.70914e+07 -1276.42 3.72944e+13 3.94996e+07 14192.2 GPRESSAVG: 156850 3.34269e+13 -2.73278e+08 1877.27 -4.69634e+13 7.70914e+07 -1281.69 3.72944e+13 3.94996e+07 14187.1 ENERGY: 156850 7166.4133 13090.4976 5891.7807 80.9778 -31484.6376 99999999.9999 0.0000 0.0000 8413.8100 99999999.9999 300.4131 99999999.9999 99999999.9999 301.1848 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156900 3.34269e+13 -2.73279e+08 2038.51 -4.69634e+13 7.70912e+07 -442.73 3.72944e+13 3.95e+07 14422.7 GPRESSURE: 156900 3.34269e+13 -2.73279e+08 2071.92 -4.69634e+13 7.70911e+07 -413.286 3.72944e+13 3.95e+07 14477.5 PRESSAVG: 156900 3.34269e+13 -2.73279e+08 2013.75 -4.69634e+13 7.70916e+07 -1290.63 3.72944e+13 3.94993e+07 14546 GPRESSAVG: 156900 3.34269e+13 -2.73279e+08 2009.24 -4.69634e+13 7.70916e+07 -1283.57 3.72944e+13 3.94993e+07 14544.4 ENERGY: 156900 7227.3977 13036.5078 5836.9394 92.8007 -31453.4731 99999999.9999 0.0000 0.0000 8470.9319 99999999.9999 302.4526 99999999.9999 99999999.9999 300.8582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 156950 3.34269e+13 -2.73279e+08 2285.14 -4.69634e+13 7.70922e+07 -893.198 3.72944e+13 3.95e+07 13769.1 GPRESSURE: 156950 3.34269e+13 -2.73279e+08 2264.94 -4.69634e+13 7.70922e+07 -965.881 3.72944e+13 3.94999e+07 13731.1 PRESSAVG: 156950 3.34269e+13 -2.73279e+08 2155.79 -4.69634e+13 7.70916e+07 -1079.65 3.72944e+13 3.94999e+07 14303.5 GPRESSAVG: 156950 3.34269e+13 -2.73279e+08 2156.06 -4.69634e+13 7.70916e+07 -1083.51 3.72944e+13 3.94999e+07 14298.4 ENERGY: 156950 7190.1237 13071.0845 5866.4365 95.2158 -31469.8673 99999999.9999 0.0000 0.0000 8462.9621 99999999.9999 302.1680 99999999.9999 99999999.9999 301.1173 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157000 3.34269e+13 -2.73278e+08 1739.86 -4.69634e+13 7.70918e+07 -1276.16 3.72944e+13 3.94991e+07 14727.2 GPRESSURE: 157000 3.34269e+13 -2.73278e+08 1748.69 -4.69634e+13 7.70918e+07 -1299.02 3.72944e+13 3.94992e+07 14703.3 PRESSAVG: 157000 3.34269e+13 -2.73278e+08 1887.33 -4.69634e+13 7.70915e+07 -1219.6 3.72944e+13 3.94996e+07 14386.7 GPRESSAVG: 157000 3.34269e+13 -2.73278e+08 1891.25 -4.69634e+13 7.70915e+07 -1222.77 3.72944e+13 3.94996e+07 14381.8 TIMING: 157000 CPU: 5278.45, 0.0332843/step Wall: 5278.45, 0.0332843/step, 0.869091 hours remaining, 71598 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 157000 7174.8595 12948.3160 5884.4567 91.5680 -31436.5344 99999999.9999 0.0000 0.0000 8438.7094 99999999.9999 301.3021 99999999.9999 99999999.9999 300.5038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157050 3.34269e+13 -2.73278e+08 1816.17 -4.69634e+13 7.70919e+07 -1487.8 3.72944e+13 3.94998e+07 15260.7 GPRESSURE: 157050 3.34269e+13 -2.73278e+08 1822.45 -4.69634e+13 7.70919e+07 -1456.12 3.72944e+13 3.94999e+07 15205.2 PRESSAVG: 157050 3.34269e+13 -2.73278e+08 1748.72 -4.69634e+13 7.70917e+07 -1287.18 3.72944e+13 3.94998e+07 14750.5 GPRESSAVG: 157050 3.34269e+13 -2.73278e+08 1744.56 -4.69634e+13 7.70917e+07 -1283.53 3.72944e+13 3.94998e+07 14745.1 ENERGY: 157050 7170.8376 13051.7142 5812.0539 93.8951 -31408.5230 99999999.9999 0.0000 0.0000 8374.4883 99999999.9999 299.0091 99999999.9999 99999999.9999 299.8209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157100 3.34269e+13 -2.73279e+08 1486.96 -4.69634e+13 7.70921e+07 -1344.33 3.72944e+13 3.94991e+07 12550.8 GPRESSURE: 157100 3.34269e+13 -2.73279e+08 1524.1 -4.69634e+13 7.70921e+07 -1339 3.72944e+13 3.94992e+07 12578.5 PRESSAVG: 157100 3.34269e+13 -2.73278e+08 1886.98 -4.69634e+13 7.70912e+07 -1161.15 3.72944e+13 3.94997e+07 13542.2 GPRESSAVG: 157100 3.34269e+13 -2.73278e+08 1889.86 -4.69634e+13 7.70912e+07 -1161.51 3.72944e+13 3.94997e+07 13539.3 ENERGY: 157100 7191.5336 13021.5660 5833.0067 94.9976 -31468.2668 99999999.9999 0.0000 0.0000 8309.4682 99999999.9999 296.6876 99999999.9999 99999999.9999 299.3278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157150 3.34269e+13 -2.73278e+08 2587.97 -4.69634e+13 7.7091e+07 -1278.11 3.72944e+13 3.95e+07 15151.5 GPRESSURE: 157150 3.34269e+13 -2.73278e+08 2608.69 -4.69634e+13 7.7091e+07 -1329.44 3.72944e+13 3.95e+07 15114.3 PRESSAVG: 157150 3.34269e+13 -2.73279e+08 2188.95 -4.69634e+13 7.70913e+07 -1514.17 3.72944e+13 3.94991e+07 14580.2 GPRESSAVG: 157150 3.34269e+13 -2.73279e+08 2191.1 -4.69634e+13 7.70913e+07 -1513.58 3.72944e+13 3.94991e+07 14573 ENERGY: 157150 7192.6733 13201.8702 5849.8793 100.9534 -31476.1041 99999999.9999 0.0000 0.0000 8315.7429 99999999.9999 296.9116 99999999.9999 99999999.9999 300.4958 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157200 3.34269e+13 -2.73279e+08 934.505 -4.69634e+13 7.70903e+07 -1352.94 3.72944e+13 3.95002e+07 13523 GPRESSURE: 157200 3.34269e+13 -2.73279e+08 967.654 -4.69634e+13 7.70903e+07 -1360.8 3.72944e+13 3.95001e+07 13473.3 PRESSAVG: 157200 3.34269e+13 -2.73279e+08 1891.67 -4.69634e+13 7.70914e+07 -1386.44 3.72944e+13 3.94994e+07 14386.8 GPRESSAVG: 157200 3.34269e+13 -2.73279e+08 1889.4 -4.69634e+13 7.70913e+07 -1389.56 3.72944e+13 3.94994e+07 14383.7 ENERGY: 157200 7185.7168 13100.5607 5838.5386 97.5341 -31475.9113 99999999.9999 0.0000 0.0000 8473.1116 99999999.9999 302.5304 99999999.9999 99999999.9999 300.1823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157250 3.34269e+13 -2.73278e+08 1474.02 -4.69634e+13 7.70904e+07 -538.504 3.72944e+13 3.94987e+07 13490.1 GPRESSURE: 157250 3.34269e+13 -2.73278e+08 1579.31 -4.69634e+13 7.70904e+07 -608.411 3.72944e+13 3.94988e+07 13508.7 PRESSAVG: 157250 3.34269e+13 -2.73278e+08 1799.57 -4.69634e+13 7.70911e+07 -1127.78 3.72944e+13 3.9499e+07 14240.7 GPRESSAVG: 157250 3.34269e+13 -2.73278e+08 1801.81 -4.69634e+13 7.70911e+07 -1126.26 3.72944e+13 3.9499e+07 14238.5 ENERGY: 157250 7223.0286 13088.3177 5830.7645 93.2143 -31460.9073 99999999.9999 0.0000 0.0000 8384.1518 99999999.9999 299.3541 99999999.9999 99999999.9999 300.7640 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157300 3.34269e+13 -2.73279e+08 1063.22 -4.69634e+13 7.70917e+07 -1491.93 3.72944e+13 3.94993e+07 15205 GPRESSURE: 157300 3.34269e+13 -2.73279e+08 1083.39 -4.69634e+13 7.70917e+07 -1590.29 3.72944e+13 3.94994e+07 15225.4 PRESSAVG: 157300 3.34269e+13 -2.73278e+08 1791.1 -4.69634e+13 7.70913e+07 -1162.93 3.72944e+13 3.9499e+07 14470 GPRESSAVG: 157300 3.34269e+13 -2.73278e+08 1787.1 -4.69634e+13 7.70913e+07 -1167.58 3.72944e+13 3.9499e+07 14468.2 ENERGY: 157300 7242.4915 13115.1234 5870.7806 102.5826 -31450.9270 99999999.9999 0.0000 0.0000 8307.4023 99999999.9999 296.6138 99999999.9999 99999999.9999 300.4268 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157350 3.34269e+13 -2.73279e+08 1805.42 -4.69634e+13 7.70923e+07 -955.78 3.72944e+13 3.94985e+07 13683.2 GPRESSURE: 157350 3.34269e+13 -2.73279e+08 1872.11 -4.69634e+13 7.70923e+07 -981.765 3.72944e+13 3.94985e+07 13622.5 PRESSAVG: 157350 3.34269e+13 -2.73279e+08 1694.41 -4.69634e+13 7.70916e+07 -1277.45 3.72944e+13 3.94989e+07 14008.5 GPRESSAVG: 157350 3.34269e+13 -2.73279e+08 1701.54 -4.69634e+13 7.70915e+07 -1276.79 3.72944e+13 3.94989e+07 14003.7 ENERGY: 157350 7247.5097 13087.6562 5837.6541 97.6721 -31467.7478 99999999.9999 0.0000 0.0000 8380.7741 99999999.9999 299.2335 99999999.9999 99999999.9999 300.1743 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157400 3.34269e+13 -2.73279e+08 1468.44 -4.69634e+13 7.70919e+07 -1308.88 3.72944e+13 3.94977e+07 14796.5 GPRESSURE: 157400 3.34269e+13 -2.73279e+08 1446.64 -4.69634e+13 7.70919e+07 -1282.11 3.72944e+13 3.94977e+07 14848.6 PRESSAVG: 157400 3.34269e+13 -2.73279e+08 2057.68 -4.69634e+13 7.70914e+07 -1200.34 3.72944e+13 3.94993e+07 14410.7 GPRESSAVG: 157400 3.34269e+13 -2.73279e+08 2055.66 -4.69634e+13 7.70914e+07 -1198.2 3.72944e+13 3.94993e+07 14408.5 ENERGY: 157400 7257.9065 13032.6062 5865.4196 93.2790 -31454.5591 99999999.9999 0.0000 0.0000 8330.5759 99999999.9999 297.4412 99999999.9999 99999999.9999 299.5995 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157450 3.34269e+13 -2.73279e+08 2238.01 -4.69634e+13 7.70909e+07 -1115.72 3.72944e+13 3.94999e+07 14241.8 GPRESSURE: 157450 3.34269e+13 -2.73279e+08 2231.04 -4.69634e+13 7.70909e+07 -1038.42 3.72944e+13 3.94998e+07 14273.3 PRESSAVG: 157450 3.34269e+13 -2.73279e+08 1735.54 -4.69634e+13 7.70914e+07 -1070.09 3.72944e+13 3.94991e+07 14428.4 GPRESSAVG: 157450 3.34269e+13 -2.73279e+08 1735.03 -4.69634e+13 7.70914e+07 -1066.06 3.72944e+13 3.94991e+07 14425.5 ENERGY: 157450 7196.8198 13030.7964 5807.2139 87.1965 -31468.9473 99999999.9999 0.0000 0.0000 8418.9105 99999999.9999 300.5952 99999999.9999 99999999.9999 300.0867 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157500 3.34269e+13 -2.73278e+08 1877.32 -4.69634e+13 7.70913e+07 -1869.19 3.72944e+13 3.95003e+07 15116.3 GPRESSURE: 157500 3.34269e+13 -2.73279e+08 1850.34 -4.69634e+13 7.70912e+07 -1923.4 3.72944e+13 3.95003e+07 15154.4 PRESSAVG: 157500 3.34269e+13 -2.73278e+08 2047.69 -4.69634e+13 7.70915e+07 -1344.8 3.72944e+13 3.94992e+07 13987.4 GPRESSAVG: 157500 3.34269e+13 -2.73278e+08 2043.2 -4.69634e+13 7.70915e+07 -1351.17 3.72944e+13 3.94992e+07 13985.2 TIMING: 157500 CPU: 5295.19, 0.0334775/step Wall: 5295.19, 0.0334775/step, 0.869486 hours remaining, 71767 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 157500 7191.4364 13122.8785 5814.7907 86.5587 -31500.0910 99999999.9999 0.0000 0.0000 8333.5486 99999999.9999 297.5474 99999999.9999 99999999.9999 299.1297 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157550 3.34269e+13 -2.73279e+08 1642.82 -4.69634e+13 7.70908e+07 -379.972 3.72944e+13 3.95002e+07 13628.3 GPRESSURE: 157550 3.34269e+13 -2.73279e+08 1658.95 -4.69634e+13 7.70908e+07 -407.197 3.72944e+13 3.95001e+07 13539.7 PRESSAVG: 157550 3.34269e+13 -2.73279e+08 1778.64 -4.69634e+13 7.70917e+07 -1462.98 3.72944e+13 3.94998e+07 14489.9 GPRESSAVG: 157550 3.34269e+13 -2.73279e+08 1778.31 -4.69634e+13 7.70917e+07 -1460.59 3.72944e+13 3.94998e+07 14482.1 ENERGY: 157550 7209.0794 12992.0847 5829.0389 93.0353 -31471.8637 99999999.9999 0.0000 0.0000 8345.4614 99999999.9999 297.9727 99999999.9999 99999999.9999 299.3833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157600 3.34269e+13 -2.73279e+08 2173.02 -4.69634e+13 7.70906e+07 -1410.16 3.72944e+13 3.94995e+07 14792 GPRESSURE: 157600 3.34269e+13 -2.73279e+08 2233.76 -4.69634e+13 7.70907e+07 -1414.84 3.72944e+13 3.94995e+07 14730.6 PRESSAVG: 157600 3.34269e+13 -2.73279e+08 1728.63 -4.69634e+13 7.70915e+07 -1143.38 3.72944e+13 3.94996e+07 14104.2 GPRESSAVG: 157600 3.34269e+13 -2.73279e+08 1734.33 -4.69634e+13 7.70915e+07 -1143.07 3.72944e+13 3.94996e+07 14103.3 ENERGY: 157600 7165.5069 13021.4371 5822.7197 96.2097 -31476.9206 99999999.9999 0.0000 0.0000 8396.4583 99999999.9999 299.7935 99999999.9999 99999999.9999 298.9448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157650 3.34269e+13 -2.73278e+08 1923 -4.69634e+13 7.70918e+07 -1141.67 3.72944e+13 3.94992e+07 14390.3 GPRESSURE: 157650 3.34269e+13 -2.73278e+08 1986.06 -4.69634e+13 7.70919e+07 -1166.6 3.72944e+13 3.94992e+07 14388.9 PRESSAVG: 157650 3.34269e+13 -2.73278e+08 2408.81 -4.69634e+13 7.70913e+07 -1145.04 3.72944e+13 3.94994e+07 14303.2 GPRESSAVG: 157650 3.34269e+13 -2.73278e+08 2407.58 -4.69634e+13 7.70913e+07 -1145.95 3.72944e+13 3.94994e+07 14297.5 ENERGY: 157650 7223.8961 13121.3520 5828.8614 96.7158 -31443.6904 99999999.9999 0.0000 0.0000 8304.3281 99999999.9999 296.5040 99999999.9999 99999999.9999 298.6819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157700 3.34269e+13 -2.73279e+08 1886.67 -4.69634e+13 7.70919e+07 -1502.05 3.72944e+13 3.94998e+07 13160.2 GPRESSURE: 157700 3.34269e+13 -2.73279e+08 2003.88 -4.69634e+13 7.70919e+07 -1442.07 3.72944e+13 3.94998e+07 13185.5 PRESSAVG: 157700 3.34269e+13 -2.73279e+08 1750.94 -4.69634e+13 7.70912e+07 -1352.49 3.72944e+13 3.94996e+07 14540.3 GPRESSAVG: 157700 3.34269e+13 -2.73279e+08 1748.99 -4.69634e+13 7.70911e+07 -1350.55 3.72944e+13 3.94996e+07 14540.1 ENERGY: 157700 7232.6254 13089.6722 5806.9377 89.0196 -31436.9492 99999999.9999 0.0000 0.0000 8304.0913 99999999.9999 296.4956 99999999.9999 99999999.9999 299.3414 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157750 3.34269e+13 -2.73279e+08 2131.73 -4.69634e+13 7.7091e+07 -1768.72 3.72944e+13 3.9498e+07 14359.4 GPRESSURE: 157750 3.34269e+13 -2.73279e+08 2206.57 -4.69634e+13 7.7091e+07 -1789.37 3.72944e+13 3.94981e+07 14401.2 PRESSAVG: 157750 3.34269e+13 -2.73279e+08 2051.6 -4.69634e+13 7.70916e+07 -1375.03 3.72944e+13 3.94989e+07 13846.8 GPRESSAVG: 157750 3.34269e+13 -2.73279e+08 2052.93 -4.69634e+13 7.70916e+07 -1376.38 3.72944e+13 3.94989e+07 13840.3 ENERGY: 157750 7227.5461 13085.7227 5830.5069 85.2556 -31491.9192 99999999.9999 0.0000 0.0000 8454.5195 99999999.9999 301.8666 99999999.9999 99999999.9999 301.8066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157800 3.34269e+13 -2.73279e+08 1791.73 -4.69634e+13 7.70917e+07 -1527.83 3.72944e+13 3.94986e+07 13890.5 GPRESSURE: 157800 3.34269e+13 -2.73279e+08 1839.78 -4.69634e+13 7.70917e+07 -1482.75 3.72944e+13 3.94986e+07 13888.3 PRESSAVG: 157800 3.34269e+13 -2.73279e+08 1757.99 -4.69634e+13 7.70916e+07 -1341.89 3.72944e+13 3.9499e+07 14363.9 GPRESSAVG: 157800 3.34269e+13 -2.73279e+08 1759.53 -4.69634e+13 7.70916e+07 -1342.43 3.72944e+13 3.9499e+07 14357.8 ENERGY: 157800 7145.0937 13052.2737 5832.4998 90.8670 -31474.1723 99999999.9999 0.0000 0.0000 8534.8052 99999999.9999 304.7332 99999999.9999 99999999.9999 302.0927 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157850 3.34269e+13 -2.73279e+08 1927.98 -4.69634e+13 7.70909e+07 -1065.42 3.72944e+13 3.94986e+07 13617.9 GPRESSURE: 157850 3.34269e+13 -2.73279e+08 1914.79 -4.69634e+13 7.7091e+07 -1050.68 3.72944e+13 3.94985e+07 13686.9 PRESSAVG: 157850 3.34269e+13 -2.73279e+08 1809.69 -4.69634e+13 7.70915e+07 -1385.36 3.72944e+13 3.94994e+07 14305.8 GPRESSAVG: 157850 3.34269e+13 -2.73279e+08 1806.3 -4.69634e+13 7.70915e+07 -1387.16 3.72944e+13 3.94994e+07 14305.7 ENERGY: 157850 7231.4660 13097.8278 5840.6126 91.5049 -31484.7960 99999999.9999 0.0000 0.0000 8429.0311 99999999.9999 300.9565 99999999.9999 99999999.9999 301.3771 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157900 3.34269e+13 -2.73278e+08 2417.77 -4.69634e+13 7.70912e+07 -1007.57 3.72944e+13 3.94984e+07 14247.3 GPRESSURE: 157900 3.34269e+13 -2.73278e+08 2455.63 -4.69634e+13 7.70911e+07 -972.766 3.72944e+13 3.94984e+07 14216.8 PRESSAVG: 157900 3.34269e+13 -2.73279e+08 1899.94 -4.69634e+13 7.70914e+07 -1061.88 3.72944e+13 3.94989e+07 14383.9 GPRESSAVG: 157900 3.34269e+13 -2.73279e+08 1903.13 -4.69634e+13 7.70914e+07 -1060.69 3.72944e+13 3.94989e+07 14378.9 ENERGY: 157900 7185.3005 13059.4900 5799.6358 96.9055 -31475.2034 99999999.9999 0.0000 0.0000 8465.3172 99999999.9999 302.2521 99999999.9999 99999999.9999 301.1964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 157950 3.34269e+13 -2.73279e+08 1950.99 -4.69634e+13 7.70911e+07 -892.586 3.72944e+13 3.94988e+07 15632.7 GPRESSURE: 157950 3.34269e+13 -2.73279e+08 1926.48 -4.69634e+13 7.7091e+07 -870.8 3.72944e+13 3.94988e+07 15586.1 PRESSAVG: 157950 3.34269e+13 -2.73279e+08 2135.37 -4.69634e+13 7.70915e+07 -1276.38 3.72944e+13 3.94989e+07 14169.4 GPRESSAVG: 157950 3.34269e+13 -2.73279e+08 2135.88 -4.69634e+13 7.70915e+07 -1273.49 3.72944e+13 3.94989e+07 14163.1 ENERGY: 157950 7193.4153 13095.1988 5827.4010 96.3880 -31494.6774 99999999.9999 0.0000 0.0000 8442.2376 99999999.9999 301.4281 99999999.9999 99999999.9999 301.6240 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158000 3.34269e+13 -2.73278e+08 1357.31 -4.69634e+13 7.70911e+07 -1153.89 3.72944e+13 3.94994e+07 13869.4 GPRESSURE: 158000 3.34269e+13 -2.73278e+08 1374.29 -4.69634e+13 7.70912e+07 -1184.21 3.72944e+13 3.94994e+07 13802.3 PRESSAVG: 158000 3.34269e+13 -2.73278e+08 1744.96 -4.69634e+13 7.70913e+07 -1003.87 3.72944e+13 3.94995e+07 14220.6 GPRESSAVG: 158000 3.34269e+13 -2.73278e+08 1741.39 -4.69634e+13 7.70913e+07 -1005.74 3.72944e+13 3.94995e+07 14213.1 TIMING: 158000 CPU: 5311.9, 0.0334206/step Wall: 5311.9, 0.0334206/step, 0.863366 hours remaining, 71617 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158000 7186.1147 13085.1472 5873.0528 80.2485 -31455.7921 99999999.9999 0.0000 0.0000 8420.3407 99999999.9999 300.6462 99999999.9999 99999999.9999 300.8505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158050 3.34269e+13 -2.73279e+08 2144.52 -4.69634e+13 7.70921e+07 -1920.52 3.72944e+13 3.95003e+07 14206.6 GPRESSURE: 158050 3.34269e+13 -2.73279e+08 2127.55 -4.69634e+13 7.70921e+07 -1817.76 3.72944e+13 3.95003e+07 14216.2 PRESSAVG: 158050 3.34269e+13 -2.73279e+08 1909.67 -4.69634e+13 7.70915e+07 -1460.33 3.72944e+13 3.94999e+07 14277.1 GPRESSAVG: 158050 3.34269e+13 -2.73279e+08 1916.23 -4.69634e+13 7.70915e+07 -1463.62 3.72944e+13 3.94999e+07 14277.6 ENERGY: 158050 7211.5265 13128.1684 5819.0087 93.2113 -31456.1609 99999999.9999 0.0000 0.0000 8458.7048 99999999.9999 302.0160 99999999.9999 99999999.9999 301.4591 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158100 3.34269e+13 -2.73279e+08 2753.92 -4.69634e+13 7.70918e+07 -1056.66 3.72944e+13 3.94978e+07 13286 GPRESSURE: 158100 3.34269e+13 -2.73279e+08 2779.73 -4.69634e+13 7.70919e+07 -1032.04 3.72944e+13 3.94979e+07 13317.6 PRESSAVG: 158100 3.34269e+13 -2.73279e+08 1869.9 -4.69634e+13 7.70914e+07 -1502.3 3.72944e+13 3.9499e+07 14464.2 GPRESSAVG: 158100 3.34269e+13 -2.73279e+08 1866.88 -4.69634e+13 7.70914e+07 -1496.78 3.72944e+13 3.9499e+07 14464 ENERGY: 158100 7190.6062 13068.8986 5840.8159 92.3036 -31431.0951 99999999.9999 0.0000 0.0000 8484.5453 99999999.9999 302.9387 99999999.9999 99999999.9999 302.2723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158150 3.34269e+13 -2.73278e+08 1582.21 -4.69634e+13 7.70914e+07 -891.486 3.72944e+13 3.94993e+07 15423.5 GPRESSURE: 158150 3.34269e+13 -2.73279e+08 1597.81 -4.69634e+13 7.70914e+07 -961.445 3.72944e+13 3.94994e+07 15387.8 PRESSAVG: 158150 3.34269e+13 -2.73279e+08 1724.52 -4.69634e+13 7.70916e+07 -1371.04 3.72944e+13 3.94994e+07 14180.9 GPRESSAVG: 158150 3.34269e+13 -2.73279e+08 1727.02 -4.69634e+13 7.70916e+07 -1372.06 3.72944e+13 3.94994e+07 14172.9 ENERGY: 158150 7156.3193 13039.0995 5851.2449 92.9889 -31446.5204 99999999.9999 0.0000 0.0000 8529.9320 99999999.9999 304.5592 99999999.9999 99999999.9999 302.4678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158200 3.34269e+13 -2.73279e+08 1983.87 -4.69634e+13 7.70918e+07 -1450.94 3.72944e+13 3.94998e+07 13430.6 GPRESSURE: 158200 3.34269e+13 -2.73279e+08 2041.13 -4.69634e+13 7.70917e+07 -1427.69 3.72944e+13 3.94998e+07 13465.2 PRESSAVG: 158200 3.34269e+13 -2.73279e+08 1950.12 -4.69634e+13 7.70917e+07 -1082.21 3.72944e+13 3.94993e+07 14345.5 GPRESSAVG: 158200 3.34269e+13 -2.73279e+08 1951.29 -4.69634e+13 7.70917e+07 -1087.58 3.72944e+13 3.94993e+07 14343.6 ENERGY: 158200 7171.0691 13015.7981 5825.0614 91.3658 -31417.9880 99999999.9999 0.0000 0.0000 8411.7521 99999999.9999 300.3396 99999999.9999 99999999.9999 300.3509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158250 3.34269e+13 -2.73278e+08 1671.69 -4.69634e+13 7.70915e+07 -1119.88 3.72944e+13 3.94993e+07 14602.5 GPRESSURE: 158250 3.34269e+13 -2.73278e+08 1711.31 -4.69634e+13 7.70915e+07 -1174.01 3.72944e+13 3.94993e+07 14567 PRESSAVG: 158250 3.34269e+13 -2.73278e+08 2057.34 -4.69634e+13 7.70918e+07 -1184.76 3.72944e+13 3.94993e+07 14278.8 GPRESSAVG: 158250 3.34269e+13 -2.73278e+08 2063.24 -4.69634e+13 7.70918e+07 -1182.71 3.72944e+13 3.94993e+07 14272.7 ENERGY: 158250 7160.5273 13070.5029 5836.5528 95.1399 -31461.6056 99999999.9999 0.0000 0.0000 8452.4008 99999999.9999 301.7909 99999999.9999 99999999.9999 301.2942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158300 3.34269e+13 -2.73278e+08 2472.94 -4.69634e+13 7.70916e+07 -1656.82 3.72944e+13 3.94991e+07 14737 GPRESSURE: 158300 3.34269e+13 -2.73278e+08 2421.13 -4.69634e+13 7.70917e+07 -1630.78 3.72944e+13 3.94991e+07 14705.1 PRESSAVG: 158300 3.34269e+13 -2.73279e+08 1867.59 -4.69634e+13 7.70915e+07 -1275.49 3.72944e+13 3.94992e+07 14253.6 GPRESSAVG: 158300 3.34269e+13 -2.73279e+08 1866.04 -4.69634e+13 7.70915e+07 -1274.92 3.72944e+13 3.94992e+07 14252 ENERGY: 158300 7213.1755 13143.3803 5811.4718 86.9445 -31475.1129 99999999.9999 0.0000 0.0000 8375.0259 99999999.9999 299.0283 99999999.9999 99999999.9999 300.7259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158350 3.34269e+13 -2.73279e+08 2175.75 -4.69634e+13 7.70918e+07 -1612.01 3.72944e+13 3.94999e+07 13565.1 GPRESSURE: 158350 3.34269e+13 -2.73279e+08 2228.45 -4.69634e+13 7.70917e+07 -1566.12 3.72944e+13 3.94999e+07 13564.3 PRESSAVG: 158350 3.34269e+13 -2.73279e+08 2059.81 -4.69634e+13 7.70912e+07 -1264.95 3.72944e+13 3.94995e+07 14268.2 GPRESSAVG: 158350 3.34269e+13 -2.73279e+08 2059.38 -4.69634e+13 7.70912e+07 -1262.83 3.72944e+13 3.94995e+07 14267.3 ENERGY: 158350 7184.1536 13053.1609 5831.8705 90.7621 -31444.6916 99999999.9999 0.0000 0.0000 8444.1193 99999999.9999 301.4953 99999999.9999 99999999.9999 299.6757 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158400 3.34269e+13 -2.73279e+08 1604.7 -4.69634e+13 7.70908e+07 -792.853 3.72944e+13 3.95012e+07 14227.8 GPRESSURE: 158400 3.34269e+13 -2.73279e+08 1580.7 -4.69634e+13 7.70908e+07 -778.591 3.72944e+13 3.95012e+07 14199.1 PRESSAVG: 158400 3.34269e+13 -2.73279e+08 1687.59 -4.69634e+13 7.70911e+07 -1265.23 3.72944e+13 3.94993e+07 14275.1 GPRESSAVG: 158400 3.34269e+13 -2.73279e+08 1690.61 -4.69634e+13 7.70911e+07 -1267.01 3.72944e+13 3.94993e+07 14270 ENERGY: 158400 7178.2988 13090.8601 5792.9782 97.3277 -31450.1004 99999999.9999 0.0000 0.0000 8429.5416 99999999.9999 300.9748 99999999.9999 99999999.9999 299.9404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158450 3.34269e+13 -2.73278e+08 1826.28 -4.69634e+13 7.70915e+07 -771.304 3.72944e+13 3.94993e+07 14093.5 GPRESSURE: 158450 3.34269e+13 -2.73278e+08 1791.22 -4.69634e+13 7.70915e+07 -671.134 3.72944e+13 3.94994e+07 14141.7 PRESSAVG: 158450 3.34269e+13 -2.73278e+08 1962.14 -4.69634e+13 7.70913e+07 -1235.29 3.72944e+13 3.94992e+07 14360.1 GPRESSAVG: 158450 3.34269e+13 -2.73278e+08 1960.45 -4.69634e+13 7.70913e+07 -1231.85 3.72944e+13 3.94992e+07 14359.6 ENERGY: 158450 7187.6849 13066.8780 5839.0929 107.0394 -31467.9928 99999999.9999 0.0000 0.0000 8454.5705 99999999.9999 301.8684 99999999.9999 99999999.9999 301.0356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158500 3.34269e+13 -2.73279e+08 1519.03 -4.69634e+13 7.70914e+07 -1697.99 3.72944e+13 3.95004e+07 14028.1 GPRESSURE: 158500 3.34269e+13 -2.73279e+08 1516.74 -4.69634e+13 7.70914e+07 -1734.57 3.72944e+13 3.95004e+07 13992.9 PRESSAVG: 158500 3.34269e+13 -2.73279e+08 1959.12 -4.69634e+13 7.70913e+07 -1134.52 3.72944e+13 3.94994e+07 14701.5 GPRESSAVG: 158500 3.34269e+13 -2.73279e+08 1958.06 -4.69634e+13 7.70913e+07 -1136.69 3.72944e+13 3.94994e+07 14697.8 TIMING: 158500 CPU: 5328.48, 0.0331496/step Wall: 5328.48, 0.0331496/step, 0.85176 hours remaining, 71525 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158500 7224.1139 13025.0727 5852.1333 90.3674 -31456.5761 99999999.9999 0.0000 0.0000 8350.8452 99999999.9999 298.1649 99999999.9999 99999999.9999 300.2925 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158550 3.34269e+13 -2.73279e+08 1218.36 -4.69634e+13 7.70912e+07 -1413.02 3.72944e+13 3.94981e+07 14519.8 GPRESSURE: 158550 3.34269e+13 -2.73279e+08 1270.95 -4.69634e+13 7.70912e+07 -1395.2 3.72944e+13 3.94981e+07 14563.7 PRESSAVG: 158550 3.34269e+13 -2.73279e+08 1858.42 -4.69634e+13 7.70917e+07 -1316.35 3.72944e+13 3.94994e+07 14099.6 GPRESSAVG: 158550 3.34269e+13 -2.73279e+08 1859.68 -4.69634e+13 7.70917e+07 -1312.01 3.72944e+13 3.94994e+07 14096.6 ENERGY: 158550 7219.7816 13009.7574 5850.9648 93.1746 -31467.1617 99999999.9999 0.0000 0.0000 8303.2483 99999999.9999 296.4655 99999999.9999 99999999.9999 298.2604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158600 3.34269e+13 -2.73279e+08 1067.56 -4.69634e+13 7.70911e+07 -1957.54 3.72944e+13 3.94994e+07 15341.4 GPRESSURE: 158600 3.34269e+13 -2.73279e+08 1017.28 -4.69634e+13 7.70911e+07 -1944.48 3.72944e+13 3.94994e+07 15305 PRESSAVG: 158600 3.34269e+13 -2.73279e+08 1779.41 -4.69634e+13 7.70916e+07 -1263.91 3.72944e+13 3.94993e+07 14337.3 GPRESSAVG: 158600 3.34269e+13 -2.73279e+08 1778.3 -4.69634e+13 7.70916e+07 -1266.4 3.72944e+13 3.94993e+07 14333.4 ENERGY: 158600 7188.9097 13030.4374 5795.1000 100.1140 -31444.9212 99999999.9999 0.0000 0.0000 8363.0419 99999999.9999 298.6004 99999999.9999 99999999.9999 298.8314 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158650 3.34269e+13 -2.73278e+08 1572.33 -4.69634e+13 7.70911e+07 -1443.23 3.72944e+13 3.94985e+07 14039.2 GPRESSURE: 158650 3.34269e+13 -2.73279e+08 1545.71 -4.69634e+13 7.70911e+07 -1397.33 3.72944e+13 3.94984e+07 14056.1 PRESSAVG: 158650 3.34269e+13 -2.73278e+08 1897.65 -4.69634e+13 7.70915e+07 -1422.69 3.72944e+13 3.94994e+07 14554.1 GPRESSAVG: 158650 3.34269e+13 -2.73278e+08 1897.72 -4.69634e+13 7.70915e+07 -1424.56 3.72944e+13 3.94994e+07 14556.3 ENERGY: 158650 7213.6484 12952.5003 5835.7831 90.7017 -31431.8232 99999999.9999 0.0000 0.0000 8285.3501 99999999.9999 295.8264 99999999.9999 99999999.9999 299.0357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158700 3.34269e+13 -2.73279e+08 2444.84 -4.69634e+13 7.70908e+07 -686.696 3.72944e+13 3.94979e+07 14632.2 GPRESSURE: 158700 3.34269e+13 -2.73279e+08 2449.78 -4.69634e+13 7.70908e+07 -684.476 3.72944e+13 3.94978e+07 14602.6 PRESSAVG: 158700 3.34269e+13 -2.73279e+08 1767.08 -4.69634e+13 7.70914e+07 -1311.16 3.72944e+13 3.94995e+07 14371.9 GPRESSAVG: 158700 3.34269e+13 -2.73279e+08 1767.83 -4.69634e+13 7.70914e+07 -1311.46 3.72944e+13 3.94995e+07 14365.6 ENERGY: 158700 7208.0010 12979.7678 5863.5770 90.7161 -31489.5699 99999999.9999 0.0000 0.0000 8326.0969 99999999.9999 297.2813 99999999.9999 99999999.9999 297.8361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158750 3.34269e+13 -2.73279e+08 1880.68 -4.69634e+13 7.70909e+07 -1833.36 3.72944e+13 3.94992e+07 14545.6 GPRESSURE: 158750 3.34269e+13 -2.73279e+08 1783.48 -4.69634e+13 7.70908e+07 -1878.37 3.72944e+13 3.94991e+07 14567.7 PRESSAVG: 158750 3.34269e+13 -2.73278e+08 2137.96 -4.69634e+13 7.70915e+07 -1402.91 3.72944e+13 3.94989e+07 13864.2 GPRESSAVG: 158750 3.34269e+13 -2.73278e+08 2140.72 -4.69634e+13 7.70915e+07 -1402.1 3.72944e+13 3.94989e+07 13861.5 ENERGY: 158750 7211.4183 12993.8150 5815.6841 85.8720 -31445.8648 99999999.9999 0.0000 0.0000 8374.7540 99999999.9999 299.0186 99999999.9999 99999999.9999 297.3464 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158800 3.34269e+13 -2.73279e+08 1964.8 -4.69634e+13 7.70911e+07 -1819.12 3.72944e+13 3.9499e+07 14077.6 GPRESSURE: 158800 3.34269e+13 -2.73279e+08 1930.03 -4.69634e+13 7.70912e+07 -1840.02 3.72944e+13 3.9499e+07 14046.6 PRESSAVG: 158800 3.34269e+13 -2.73279e+08 1646.46 -4.69634e+13 7.70915e+07 -1641.05 3.72944e+13 3.94996e+07 14157.1 GPRESSAVG: 158800 3.34269e+13 -2.73279e+08 1639.8 -4.69634e+13 7.70915e+07 -1639.61 3.72944e+13 3.94996e+07 14155.9 ENERGY: 158800 7195.1142 12871.9471 5811.9465 90.7654 -31439.7328 99999999.9999 0.0000 0.0000 8396.3615 99999999.9999 299.7901 99999999.9999 99999999.9999 297.5329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158850 3.34269e+13 -2.73279e+08 2124.94 -4.69634e+13 7.70918e+07 -1515.97 3.72944e+13 3.94997e+07 13482.7 GPRESSURE: 158850 3.34269e+13 -2.73279e+08 2133.51 -4.69634e+13 7.70918e+07 -1557.49 3.72944e+13 3.94997e+07 13493.7 PRESSAVG: 158850 3.34269e+13 -2.73278e+08 1992.2 -4.69634e+13 7.70915e+07 -1309.05 3.72944e+13 3.94991e+07 14284.6 GPRESSAVG: 158850 3.34269e+13 -2.73278e+08 1993.3 -4.69634e+13 7.70915e+07 -1310.33 3.72944e+13 3.94991e+07 14279.3 ENERGY: 158850 7183.7839 12923.1450 5816.2346 93.0743 -31468.5910 99999999.9999 0.0000 0.0000 8307.2792 99999999.9999 296.6094 99999999.9999 99999999.9999 295.6126 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158900 3.34269e+13 -2.73279e+08 1728.6 -4.69634e+13 7.70912e+07 -1897.03 3.72944e+13 3.94998e+07 13361.6 GPRESSURE: 158900 3.34269e+13 -2.73279e+08 1727.48 -4.69634e+13 7.70913e+07 -1912.33 3.72944e+13 3.94998e+07 13358.4 PRESSAVG: 158900 3.34269e+13 -2.73279e+08 1614.13 -4.69634e+13 7.70914e+07 -1487.08 3.72944e+13 3.94996e+07 13845.6 GPRESSAVG: 158900 3.34269e+13 -2.73279e+08 1617.99 -4.69634e+13 7.70914e+07 -1487.54 3.72944e+13 3.94996e+07 13845.2 ENERGY: 158900 7153.6763 13067.6579 5787.5071 96.0209 -31447.4063 99999999.9999 0.0000 0.0000 8308.2458 99999999.9999 296.6439 99999999.9999 99999999.9999 296.7310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 158950 3.34269e+13 -2.73279e+08 2217.83 -4.69634e+13 7.70905e+07 -1067.19 3.72944e+13 3.94993e+07 13087.2 GPRESSURE: 158950 3.34269e+13 -2.73279e+08 2208.6 -4.69634e+13 7.70904e+07 -1025.77 3.72944e+13 3.94992e+07 13081 PRESSAVG: 158950 3.34269e+13 -2.73279e+08 1743.3 -4.69634e+13 7.70913e+07 -963.1 3.72944e+13 3.94997e+07 14352.7 GPRESSAVG: 158950 3.34269e+13 -2.73279e+08 1744.71 -4.69634e+13 7.70913e+07 -966.414 3.72944e+13 3.94997e+07 14347.3 ENERGY: 158950 7102.2674 12899.1148 5804.9072 93.2839 -31429.4459 99999999.9999 0.0000 0.0000 8402.0870 99999999.9999 299.9945 99999999.9999 99999999.9999 298.0124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159000 3.34269e+13 -2.73278e+08 1438.96 -4.69634e+13 7.70916e+07 -911.287 3.72944e+13 3.94988e+07 14608.2 GPRESSURE: 159000 3.34269e+13 -2.73278e+08 1462.15 -4.69634e+13 7.70917e+07 -955.42 3.72944e+13 3.94988e+07 14632.8 PRESSAVG: 159000 3.34269e+13 -2.73279e+08 2073.27 -4.69634e+13 7.70917e+07 -1212.66 3.72944e+13 3.94992e+07 14261.6 GPRESSAVG: 159000 3.34269e+13 -2.73279e+08 2070.92 -4.69634e+13 7.70917e+07 -1213.02 3.72944e+13 3.94992e+07 14256.1 TIMING: 159000 CPU: 5345.19, 0.0334174/step Wall: 5345.19, 0.0334174/step, 0.854001 hours remaining, 71650 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 159000 7165.4758 13046.3688 5826.8535 90.0183 -31419.9202 99999999.9999 0.0000 0.0000 8277.5404 99999999.9999 295.5476 99999999.9999 99999999.9999 297.6627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159050 3.34269e+13 -2.73279e+08 2355.9 -4.69634e+13 7.70913e+07 -1310.12 3.72944e+13 3.95002e+07 15377.8 GPRESSURE: 159050 3.34269e+13 -2.73279e+08 2388.28 -4.69634e+13 7.70914e+07 -1334.6 3.72944e+13 3.95002e+07 15287.4 PRESSAVG: 159050 3.34269e+13 -2.73278e+08 1964.27 -4.69634e+13 7.70913e+07 -1626.47 3.72944e+13 3.94991e+07 14544.2 GPRESSAVG: 159050 3.34269e+13 -2.73278e+08 1968.18 -4.69634e+13 7.70913e+07 -1627.56 3.72944e+13 3.94991e+07 14543 ENERGY: 159050 7180.1849 13064.2899 5774.6504 94.9653 -31462.2150 99999999.9999 0.0000 0.0000 8364.6370 99999999.9999 298.6574 99999999.9999 99999999.9999 297.6604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159100 3.34269e+13 -2.73278e+08 1897.32 -4.69634e+13 7.70919e+07 -952.009 3.72944e+13 3.9499e+07 14129.1 GPRESSURE: 159100 3.34269e+13 -2.73278e+08 1892.55 -4.69634e+13 7.70919e+07 -974.828 3.72944e+13 3.94989e+07 14175 PRESSAVG: 159100 3.34269e+13 -2.73279e+08 2102.88 -4.69634e+13 7.70917e+07 -1036.46 3.72944e+13 3.94997e+07 14343.7 GPRESSAVG: 159100 3.34269e+13 -2.73279e+08 2100.32 -4.69634e+13 7.70917e+07 -1029.89 3.72944e+13 3.94997e+07 14339.3 ENERGY: 159100 7189.0515 12972.6198 5806.6581 81.1959 -31462.6916 99999999.9999 0.0000 0.0000 8429.4566 99999999.9999 300.9717 99999999.9999 99999999.9999 298.6770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159150 3.34269e+13 -2.73279e+08 1865.95 -4.69634e+13 7.70912e+07 -1635.33 3.72944e+13 3.94984e+07 13606.9 GPRESSURE: 159150 3.34269e+13 -2.73279e+08 1897.8 -4.69634e+13 7.70912e+07 -1648.16 3.72944e+13 3.94984e+07 13624.4 PRESSAVG: 159150 3.34269e+13 -2.73279e+08 1755.73 -4.69634e+13 7.70912e+07 -1228.08 3.72944e+13 3.94992e+07 14211 GPRESSAVG: 159150 3.34269e+13 -2.73279e+08 1754.72 -4.69634e+13 7.70912e+07 -1230.05 3.72944e+13 3.94992e+07 14209.8 ENERGY: 159150 7241.4509 12953.4976 5801.0022 88.8939 -31456.5170 99999999.9999 0.0000 0.0000 8533.1360 99999999.9999 304.6736 99999999.9999 99999999.9999 300.3039 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159200 3.34269e+13 -2.73279e+08 876.856 -4.69634e+13 7.70912e+07 -1120.91 3.72944e+13 3.95017e+07 14207.6 GPRESSURE: 159200 3.34269e+13 -2.73279e+08 820.296 -4.69634e+13 7.70912e+07 -1141.19 3.72944e+13 3.95016e+07 14230.5 PRESSAVG: 159200 3.34269e+13 -2.73278e+08 1593.19 -4.69634e+13 7.70915e+07 -1178.18 3.72944e+13 3.94992e+07 14172.5 GPRESSAVG: 159200 3.34269e+13 -2.73278e+08 1592.19 -4.69634e+13 7.70915e+07 -1179.19 3.72944e+13 3.94993e+07 14166.7 ENERGY: 159200 7245.7308 13088.3308 5790.3576 94.7309 -31474.1195 99999999.9999 0.0000 0.0000 8444.3939 99999999.9999 301.5051 99999999.9999 99999999.9999 300.7637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159250 3.34269e+13 -2.73278e+08 2151.2 -4.69634e+13 7.70911e+07 -1281.67 3.72944e+13 3.9498e+07 13835.4 GPRESSURE: 159250 3.34269e+13 -2.73278e+08 2150.82 -4.69634e+13 7.7091e+07 -1228.67 3.72944e+13 3.9498e+07 13915.4 PRESSAVG: 159250 3.34269e+13 -2.73278e+08 1872.95 -4.69634e+13 7.70916e+07 -1133.03 3.72944e+13 3.94996e+07 14560.6 GPRESSAVG: 159250 3.34269e+13 -2.73278e+08 1871.87 -4.69634e+13 7.70916e+07 -1129.67 3.72944e+13 3.94996e+07 14558.1 ENERGY: 159250 7195.1981 13025.5194 5789.2164 88.0863 -31452.7653 99999999.9999 0.0000 0.0000 8436.7336 99999999.9999 301.2316 99999999.9999 99999999.9999 300.0531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159300 3.34269e+13 -2.73278e+08 2299.6 -4.69634e+13 7.70918e+07 -1417.01 3.72944e+13 3.94992e+07 14615 GPRESSURE: 159300 3.34269e+13 -2.73278e+08 2248.05 -4.69634e+13 7.70918e+07 -1452.3 3.72944e+13 3.94991e+07 14652.2 PRESSAVG: 159300 3.34269e+13 -2.73279e+08 2112.78 -4.69634e+13 7.70918e+07 -1308.38 3.72944e+13 3.94992e+07 14462.3 GPRESSAVG: 159300 3.34269e+13 -2.73279e+08 2113.52 -4.69634e+13 7.70918e+07 -1311.75 3.72944e+13 3.94992e+07 14459.8 ENERGY: 159300 7136.0555 12965.2652 5824.0020 87.8394 -31439.0639 99999999.9999 0.0000 0.0000 8447.3017 99999999.9999 301.6089 99999999.9999 99999999.9999 299.0342 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159350 3.34269e+13 -2.73279e+08 1817.61 -4.69634e+13 7.70907e+07 -860.37 3.72944e+13 3.95e+07 14966.2 GPRESSURE: 159350 3.34269e+13 -2.73279e+08 1863.81 -4.69634e+13 7.70906e+07 -809.646 3.72944e+13 3.94999e+07 14996.6 PRESSAVG: 159350 3.34269e+13 -2.73279e+08 1802.13 -4.69634e+13 7.70916e+07 -1115.48 3.72944e+13 3.94996e+07 14101.2 GPRESSAVG: 159350 3.34269e+13 -2.73279e+08 1796.81 -4.69634e+13 7.70916e+07 -1111.79 3.72944e+13 3.94996e+07 14096.8 ENERGY: 159350 7199.4666 12953.0553 5795.7824 84.8813 -31474.8454 99999999.9999 0.0000 0.0000 8406.2456 99999999.9999 300.1430 99999999.9999 99999999.9999 298.6535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159400 3.34269e+13 -2.73279e+08 1162.34 -4.69634e+13 7.7092e+07 -1074.77 3.72944e+13 3.94999e+07 15000.8 GPRESSURE: 159400 3.34269e+13 -2.73279e+08 1146.41 -4.69634e+13 7.7092e+07 -1084.5 3.72944e+13 3.94999e+07 15007.5 PRESSAVG: 159400 3.34269e+13 -2.73278e+08 1833.47 -4.69634e+13 7.70914e+07 -1289.97 3.72944e+13 3.94993e+07 14313.1 GPRESSAVG: 159400 3.34269e+13 -2.73278e+08 1841.59 -4.69634e+13 7.70914e+07 -1287.67 3.72944e+13 3.94993e+07 14308 ENERGY: 159400 7258.9380 13119.0216 5787.7077 86.7230 -31452.6379 99999999.9999 0.0000 0.0000 8232.9558 99999999.9999 293.9557 99999999.9999 99999999.9999 298.9230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159450 3.34269e+13 -2.73279e+08 1969.07 -4.69634e+13 7.7092e+07 -609.125 3.72944e+13 3.94998e+07 12962.4 GPRESSURE: 159450 3.34269e+13 -2.73279e+08 1974.73 -4.69634e+13 7.70919e+07 -631.752 3.72944e+13 3.94998e+07 13059.4 PRESSAVG: 159450 3.34269e+13 -2.73279e+08 2186.23 -4.69634e+13 7.70915e+07 -1175.59 3.72944e+13 3.94994e+07 14186.1 GPRESSAVG: 159450 3.34269e+13 -2.73279e+08 2182.49 -4.69634e+13 7.70915e+07 -1179.88 3.72944e+13 3.94994e+07 14183.3 ENERGY: 159450 7177.3437 12989.6636 5822.5262 105.3101 -31457.0022 99999999.9999 0.0000 0.0000 8320.9588 99999999.9999 297.0978 99999999.9999 99999999.9999 297.6670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159500 3.34269e+13 -2.73278e+08 1704.06 -4.69634e+13 7.70911e+07 -1612.22 3.72944e+13 3.9501e+07 15544.5 GPRESSURE: 159500 3.34269e+13 -2.73278e+08 1730.99 -4.69634e+13 7.70911e+07 -1679.45 3.72944e+13 3.9501e+07 15488.2 PRESSAVG: 159500 3.34269e+13 -2.73278e+08 2044.46 -4.69634e+13 7.70912e+07 -990.975 3.72944e+13 3.94992e+07 14294.5 GPRESSAVG: 159500 3.34269e+13 -2.73278e+08 2044.13 -4.69634e+13 7.70912e+07 -988.674 3.72944e+13 3.94992e+07 14294.4 TIMING: 159500 CPU: 5361.85, 0.0333252/step Wall: 5361.85, 0.0333252/step, 0.847016 hours remaining, 71509 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 159500 7174.4260 13056.8084 5805.7406 96.2340 -31454.8090 99999999.9999 0.0000 0.0000 8291.5156 99999999.9999 296.0466 99999999.9999 99999999.9999 297.8047 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159550 3.34269e+13 -2.73279e+08 2664.31 -4.69634e+13 7.70917e+07 -990.305 3.72944e+13 3.94995e+07 14560.2 GPRESSURE: 159550 3.34269e+13 -2.73279e+08 2602.39 -4.69634e+13 7.70917e+07 -997.754 3.72944e+13 3.94995e+07 14572.9 PRESSAVG: 159550 3.34269e+13 -2.73279e+08 1929.3 -4.69634e+13 7.70915e+07 -1230.86 3.72944e+13 3.94993e+07 14828 GPRESSAVG: 159550 3.34269e+13 -2.73279e+08 1927.93 -4.69634e+13 7.70915e+07 -1234.62 3.72944e+13 3.94993e+07 14821.4 ENERGY: 159550 7187.4220 12807.2723 5873.9687 83.9193 -31439.3814 99999999.9999 0.0000 0.0000 8383.0749 99999999.9999 299.3157 99999999.9999 99999999.9999 296.3777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159600 3.34269e+13 -2.73277e+08 1324.21 -4.69634e+13 7.70907e+07 -1246.87 3.72944e+13 3.94988e+07 14665.6 GPRESSURE: 159600 3.34269e+13 -2.73277e+08 1367.4 -4.69634e+13 7.70907e+07 -1234.29 3.72944e+13 3.94988e+07 14636.6 PRESSAVG: 159600 3.34269e+13 -2.73279e+08 1899.56 -4.69634e+13 7.70914e+07 -1217.99 3.72944e+13 3.94989e+07 14403.6 GPRESSAVG: 159600 3.34269e+13 -2.73279e+08 1896.54 -4.69634e+13 7.70914e+07 -1215.71 3.72944e+13 3.94989e+07 14400.2 ENERGY: 159600 7196.2673 12998.4925 5737.2330 89.9313 -31442.7819 99999999.9999 0.0000 0.0000 8343.6505 99999999.9999 297.9080 99999999.9999 99999999.9999 296.0844 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159650 3.34269e+13 -2.73279e+08 1941 -4.69634e+13 7.70911e+07 -780.758 3.72944e+13 3.94989e+07 14070.4 GPRESSURE: 159650 3.34269e+13 -2.73279e+08 1893.1 -4.69634e+13 7.70911e+07 -827.53 3.72944e+13 3.9499e+07 14048.7 PRESSAVG: 159650 3.34269e+13 -2.73279e+08 2188.07 -4.69634e+13 7.70914e+07 -1316.32 3.72944e+13 3.94993e+07 14187.9 GPRESSAVG: 159650 3.34269e+13 -2.73279e+08 2189.83 -4.69634e+13 7.70914e+07 -1320.98 3.72944e+13 3.94993e+07 14188.4 ENERGY: 159650 7241.3946 13085.3107 5814.2719 79.2046 -31470.5394 99999999.9999 0.0000 0.0000 8266.7329 99999999.9999 295.1617 99999999.9999 99999999.9999 298.2372 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159700 3.34269e+13 -2.73279e+08 1911.65 -4.69634e+13 7.70914e+07 -671.004 3.72944e+13 3.94989e+07 14286.2 GPRESSURE: 159700 3.34269e+13 -2.73279e+08 1885.94 -4.69634e+13 7.70913e+07 -643.07 3.72944e+13 3.94989e+07 14248.4 PRESSAVG: 159700 3.34269e+13 -2.73279e+08 1885.77 -4.69634e+13 7.70916e+07 -1171.65 3.72944e+13 3.94995e+07 14108.4 GPRESSAVG: 159700 3.34269e+13 -2.73279e+08 1883.4 -4.69634e+13 7.70916e+07 -1165.32 3.72944e+13 3.94995e+07 14097.3 ENERGY: 159700 7161.4312 12977.8608 5801.5686 90.7425 -31460.7790 99999999.9999 0.0000 0.0000 8406.5939 99999999.9999 300.1554 99999999.9999 99999999.9999 297.6208 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159750 3.34269e+13 -2.73278e+08 1308.45 -4.69634e+13 7.70916e+07 -2272.51 3.72944e+13 3.95009e+07 13102.3 GPRESSURE: 159750 3.34269e+13 -2.73278e+08 1231.99 -4.69634e+13 7.70916e+07 -2257.94 3.72944e+13 3.95009e+07 13148.6 PRESSAVG: 159750 3.34269e+13 -2.73279e+08 2113.47 -4.69634e+13 7.70914e+07 -1519.41 3.72944e+13 3.94989e+07 14176 GPRESSAVG: 159750 3.34269e+13 -2.73279e+08 2113.5 -4.69634e+13 7.70914e+07 -1520.25 3.72944e+13 3.94989e+07 14176.6 ENERGY: 159750 7177.8043 13002.1626 5823.3729 95.8192 -31473.9436 99999999.9999 0.0000 0.0000 8414.0860 99999999.9999 300.4229 99999999.9999 99999999.9999 299.3440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159800 3.34269e+13 -2.73278e+08 2346.25 -4.69634e+13 7.70923e+07 -1900.2 3.72944e+13 3.94989e+07 14334.9 GPRESSURE: 159800 3.34269e+13 -2.73278e+08 2400.21 -4.69634e+13 7.70923e+07 -1809.26 3.72944e+13 3.94988e+07 14315.8 PRESSAVG: 159800 3.34269e+13 -2.73278e+08 1700.6 -4.69634e+13 7.70912e+07 -1228.85 3.72944e+13 3.94997e+07 14193.8 GPRESSAVG: 159800 3.34269e+13 -2.73278e+08 1700.86 -4.69634e+13 7.70912e+07 -1227.03 3.72944e+13 3.94997e+07 14190.1 ENERGY: 159800 7208.4190 12977.9232 5777.9248 94.6970 -31467.4584 99999999.9999 0.0000 0.0000 8431.5277 99999999.9999 301.0457 99999999.9999 99999999.9999 300.0776 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159850 3.34269e+13 -2.73278e+08 1984.92 -4.69634e+13 7.70914e+07 -447.337 3.72944e+13 3.95006e+07 13659.6 GPRESSURE: 159850 3.34269e+13 -2.73278e+08 1949.13 -4.69634e+13 7.70914e+07 -497.551 3.72944e+13 3.95006e+07 13623.5 PRESSAVG: 159850 3.34269e+13 -2.73279e+08 1795.74 -4.69634e+13 7.70918e+07 -1109.07 3.72944e+13 3.94997e+07 14265.2 GPRESSAVG: 159850 3.34269e+13 -2.73279e+08 1791.73 -4.69634e+13 7.70918e+07 -1114.66 3.72944e+13 3.94997e+07 14261.7 ENERGY: 159850 7236.5410 13021.6817 5803.9580 91.0271 -31442.2882 99999999.9999 0.0000 0.0000 8404.6426 99999999.9999 300.0857 99999999.9999 99999999.9999 300.1365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159900 3.34269e+13 -2.73278e+08 2542.53 -4.69634e+13 7.70914e+07 -1779.48 3.72944e+13 3.95004e+07 13178.1 GPRESSURE: 159900 3.34269e+13 -2.73278e+08 2566.14 -4.69634e+13 7.70915e+07 -1829.17 3.72944e+13 3.95005e+07 13170.6 PRESSAVG: 159900 3.34269e+13 -2.73278e+08 1883.67 -4.69634e+13 7.70914e+07 -1179.73 3.72944e+13 3.94998e+07 13903.9 GPRESSAVG: 159900 3.34269e+13 -2.73278e+08 1888.23 -4.69634e+13 7.70914e+07 -1179.7 3.72944e+13 3.94998e+07 13898.3 ENERGY: 159900 7225.2348 13080.3684 5842.1222 101.9382 -31499.0229 99999999.9999 0.0000 0.0000 8399.7250 99999999.9999 299.9102 99999999.9999 99999999.9999 300.3276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 159950 3.34269e+13 -2.73278e+08 1614.82 -4.69634e+13 7.70922e+07 -938.428 3.72944e+13 3.94996e+07 14684.2 GPRESSURE: 159950 3.34269e+13 -2.73278e+08 1585.91 -4.69634e+13 7.70922e+07 -880.06 3.72944e+13 3.94996e+07 14704.7 PRESSAVG: 159950 3.34269e+13 -2.73279e+08 1955.27 -4.69634e+13 7.70915e+07 -1255.12 3.72944e+13 3.94998e+07 14139.2 GPRESSAVG: 159950 3.34269e+13 -2.73279e+08 1951.37 -4.69634e+13 7.70915e+07 -1251.35 3.72944e+13 3.94998e+07 14141.8 ENERGY: 159950 7216.7380 13042.4373 5817.2637 93.4870 -31464.9786 99999999.9999 0.0000 0.0000 8532.4464 99999999.9999 304.6490 99999999.9999 99999999.9999 303.1321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160000 3.34269e+13 -2.73279e+08 1923.09 -4.69634e+13 7.70918e+07 -960.865 3.72944e+13 3.95006e+07 12733.3 GPRESSURE: 160000 3.34269e+13 -2.73279e+08 1962.41 -4.69634e+13 7.70918e+07 -964.252 3.72944e+13 3.95006e+07 12715.4 PRESSAVG: 160000 3.34269e+13 -2.73279e+08 1748.86 -4.69634e+13 7.70918e+07 -1255.6 3.72944e+13 3.94991e+07 14302.2 GPRESSAVG: 160000 3.34269e+13 -2.73279e+08 1752.59 -4.69634e+13 7.70918e+07 -1256.12 3.72944e+13 3.94991e+07 14296.5 TIMING: 160000 CPU: 5378.49, 0.033283/step Wall: 5378.49, 0.033283/step, 0.841321 hours remaining, 71650 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 7228.9103 13073.4641 5754.1315 88.2126 -31392.9249 99999999.9999 0.0000 0.0000 8437.5402 99999999.9999 301.2604 99999999.9999 99999999.9999 302.5147 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160050 3.34269e+13 -2.73279e+08 2395.83 -4.69634e+13 7.70912e+07 -1134.83 3.72944e+13 3.9501e+07 14332.4 GPRESSURE: 160050 3.34269e+13 -2.73279e+08 2428.77 -4.69634e+13 7.70911e+07 -1229.71 3.72944e+13 3.9501e+07 14391.4 PRESSAVG: 160050 3.34269e+13 -2.73279e+08 1995.03 -4.69634e+13 7.70917e+07 -1367.23 3.72944e+13 3.94997e+07 14311.6 GPRESSAVG: 160050 3.34269e+13 -2.73279e+08 1994.89 -4.69634e+13 7.70917e+07 -1376.02 3.72944e+13 3.94997e+07 14306.3 ENERGY: 160050 7194.9399 13149.2982 5789.2897 82.6726 -31434.6605 99999999.9999 0.0000 0.0000 8400.0432 99999999.9999 299.9215 99999999.9999 99999999.9999 302.3121 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160100 3.34269e+13 -2.73279e+08 2161.16 -4.69634e+13 7.70914e+07 -639.568 3.72944e+13 3.94982e+07 13284.7 GPRESSURE: 160100 3.34269e+13 -2.73279e+08 2168.94 -4.69634e+13 7.70913e+07 -606.275 3.72944e+13 3.94982e+07 13290.2 PRESSAVG: 160100 3.34269e+13 -2.73279e+08 1960.93 -4.69634e+13 7.70911e+07 -1430.35 3.72944e+13 3.94992e+07 14338 GPRESSAVG: 160100 3.34269e+13 -2.73279e+08 1961.41 -4.69634e+13 7.70911e+07 -1424.12 3.72944e+13 3.94992e+07 14333.9 ENERGY: 160100 7219.6657 12957.8888 5830.1723 89.7157 -31448.4130 99999999.9999 0.0000 0.0000 8455.0990 99999999.9999 301.8873 99999999.9999 99999999.9999 301.4971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160150 3.34269e+13 -2.73278e+08 2206.73 -4.69634e+13 7.70912e+07 -1744.44 3.72944e+13 3.95001e+07 15291.6 GPRESSURE: 160150 3.34269e+13 -2.73278e+08 2241.19 -4.69634e+13 7.70912e+07 -1804.78 3.72944e+13 3.95002e+07 15317.8 PRESSAVG: 160150 3.34269e+13 -2.73279e+08 1814.87 -4.69634e+13 7.70914e+07 -1209.46 3.72944e+13 3.94991e+07 14035.1 GPRESSAVG: 160150 3.34269e+13 -2.73279e+08 1817.09 -4.69634e+13 7.70914e+07 -1209.3 3.72944e+13 3.94991e+07 14036.9 ENERGY: 160150 7265.7123 12983.9628 5853.5384 84.8157 -31449.0619 99999999.9999 0.0000 0.0000 8417.5067 99999999.9999 300.5451 99999999.9999 99999999.9999 300.7555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160200 3.34269e+13 -2.73279e+08 1981.3 -4.69634e+13 7.70922e+07 -1226.32 3.72944e+13 3.94991e+07 14577.7 GPRESSURE: 160200 3.34269e+13 -2.73279e+08 2056.08 -4.69634e+13 7.70921e+07 -1268.73 3.72944e+13 3.9499e+07 14578.2 PRESSAVG: 160200 3.34269e+13 -2.73278e+08 1989.84 -4.69634e+13 7.70917e+07 -1144.51 3.72944e+13 3.94993e+07 14520 GPRESSAVG: 160200 3.34269e+13 -2.73278e+08 1991.62 -4.69634e+13 7.70917e+07 -1152.79 3.72944e+13 3.94993e+07 14514.1 ENERGY: 160200 7168.7163 13067.0927 5826.1573 82.1061 -31475.6911 99999999.9999 0.0000 0.0000 8448.0491 99999999.9999 301.6356 99999999.9999 99999999.9999 300.9052 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160250 3.34269e+13 -2.73278e+08 2240.18 -4.69634e+13 7.70911e+07 -1832.2 3.72944e+13 3.95007e+07 14165.9 GPRESSURE: 160250 3.34269e+13 -2.73278e+08 2244.25 -4.69634e+13 7.70911e+07 -1757.59 3.72944e+13 3.95007e+07 14133.1 PRESSAVG: 160250 3.34269e+13 -2.73279e+08 1990.93 -4.69634e+13 7.70918e+07 -1424.41 3.72944e+13 3.94992e+07 14281.9 GPRESSAVG: 160250 3.34269e+13 -2.73279e+08 1992.37 -4.69634e+13 7.70918e+07 -1423.48 3.72944e+13 3.94992e+07 14278 ENERGY: 160250 7192.8046 13018.2507 5847.2919 98.3095 -31471.8230 99999999.9999 0.0000 0.0000 8413.2381 99999999.9999 300.3927 99999999.9999 99999999.9999 299.7077 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160300 3.34269e+13 -2.73279e+08 2496.28 -4.69634e+13 7.70907e+07 -1643.26 3.72944e+13 3.9499e+07 14619.3 GPRESSURE: 160300 3.34269e+13 -2.73279e+08 2487.79 -4.69634e+13 7.70907e+07 -1661.46 3.72944e+13 3.9499e+07 14663.2 PRESSAVG: 160300 3.34269e+13 -2.73279e+08 2113.88 -4.69634e+13 7.7091e+07 -1311.86 3.72944e+13 3.94993e+07 14273.6 GPRESSAVG: 160300 3.34269e+13 -2.73279e+08 2111.59 -4.69634e+13 7.7091e+07 -1306.4 3.72944e+13 3.94993e+07 14273.3 ENERGY: 160300 7207.3382 13067.0806 5824.7780 94.7161 -31493.1197 99999999.9999 0.0000 0.0000 8388.9089 99999999.9999 299.5240 99999999.9999 99999999.9999 299.4391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160350 3.34269e+13 -2.73278e+08 1801.28 -4.69634e+13 7.70915e+07 -1365.05 3.72944e+13 3.94996e+07 14239.2 GPRESSURE: 160350 3.34269e+13 -2.73279e+08 1769.15 -4.69634e+13 7.70915e+07 -1334.14 3.72944e+13 3.94994e+07 14237.1 PRESSAVG: 160350 3.34269e+13 -2.73279e+08 1861.38 -4.69634e+13 7.70912e+07 -1453.85 3.72944e+13 3.94994e+07 14491.1 GPRESSAVG: 160350 3.34269e+13 -2.73279e+08 1862.42 -4.69634e+13 7.70912e+07 -1454.24 3.72944e+13 3.94994e+07 14488.2 ENERGY: 160350 7177.4789 13090.5280 5858.3827 78.5318 -31441.9333 99999999.9999 0.0000 0.0000 8290.3637 99999999.9999 296.0054 99999999.9999 99999999.9999 298.8267 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5417.95 LOAD: AVG 3.01842 MAX 3.18742 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.984225 LDB: TIME 5417.95 LOAD: AVG 3.01842 MAX 3.0779 PROXIES: TOTAL 469 MAXPE 14 MAXPATCH 8 Refine 0.984225 PRESSURE: 160400 3.34269e+13 -2.73278e+08 1116.65 -4.69634e+13 7.7091e+07 -1667.2 3.72944e+13 3.94991e+07 12954.7 GPRESSURE: 160400 3.34269e+13 -2.73279e+08 1064.99 -4.69634e+13 7.7091e+07 -1626.65 3.72944e+13 3.94991e+07 12924.3 PRESSAVG: 160400 3.34269e+13 -2.73278e+08 1729.46 -4.69634e+13 7.70915e+07 -1183.31 3.72944e+13 3.94996e+07 13749.2 GPRESSAVG: 160400 3.34269e+13 -2.73278e+08 1729.52 -4.69634e+13 7.70915e+07 -1184.07 3.72944e+13 3.94996e+07 13745.2 ENERGY: 160400 7139.4302 12900.3853 5823.7302 92.9226 -31446.7027 99999999.9999 0.0000 0.0000 8497.3524 99999999.9999 303.3959 99999999.9999 99999999.9999 298.9627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160450 3.34269e+13 -2.73279e+08 2291.85 -4.69634e+13 7.70918e+07 -1233.65 3.72944e+13 3.95003e+07 13711.9 GPRESSURE: 160450 3.34269e+13 -2.73279e+08 2378.47 -4.69634e+13 7.70917e+07 -1171.63 3.72944e+13 3.95004e+07 13771.7 PRESSAVG: 160450 3.34269e+13 -2.73278e+08 2013.86 -4.69634e+13 7.70918e+07 -1437.37 3.72944e+13 3.94994e+07 14438.6 GPRESSAVG: 160450 3.34269e+13 -2.73278e+08 2008.57 -4.69634e+13 7.70918e+07 -1435.45 3.72944e+13 3.94994e+07 14438.1 ENERGY: 160450 7207.1745 13046.2862 5805.8623 91.8489 -31451.9835 99999999.9999 0.0000 0.0000 8397.3389 99999999.9999 299.8250 99999999.9999 99999999.9999 300.0535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160500 3.34269e+13 -2.73279e+08 2013.62 -4.69634e+13 7.70903e+07 -1154.18 3.72944e+13 3.94992e+07 13965.8 GPRESSURE: 160500 3.34269e+13 -2.73279e+08 2006.1 -4.69634e+13 7.70903e+07 -1181.42 3.72944e+13 3.94991e+07 13881.3 PRESSAVG: 160500 3.34269e+13 -2.73278e+08 1913.08 -4.69634e+13 7.70912e+07 -1116.66 3.72944e+13 3.94992e+07 14507.6 GPRESSAVG: 160500 3.34269e+13 -2.73278e+08 1918.32 -4.69634e+13 7.70912e+07 -1113.25 3.72944e+13 3.94992e+07 14501 TIMING: 160500 CPU: 5395.3, 0.0336183/step Wall: 5395.3, 0.0336183/step, 0.845126 hours remaining, 71603 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160500 7178.5491 13019.2098 5881.2082 94.2111 -31477.6464 99999999.9999 0.0000 0.0000 8412.7641 99999999.9999 300.3757 99999999.9999 99999999.9999 299.9131 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160550 3.34269e+13 -2.73279e+08 1906.19 -4.69634e+13 7.70905e+07 -1131.38 3.72944e+13 3.94998e+07 13615.8 GPRESSURE: 160550 3.34269e+13 -2.73279e+08 1908.6 -4.69634e+13 7.70905e+07 -1169.04 3.72944e+13 3.94998e+07 13590.8 PRESSAVG: 160550 3.34269e+13 -2.73279e+08 1933.75 -4.69634e+13 7.70915e+07 -1158.24 3.72944e+13 3.9499e+07 14143.1 GPRESSAVG: 160550 3.34269e+13 -2.73279e+08 1934.77 -4.69634e+13 7.70915e+07 -1161.5 3.72944e+13 3.9499e+07 14138.7 ENERGY: 160550 7189.7473 13089.7755 5829.0860 84.0150 -31452.4522 99999999.9999 0.0000 0.0000 8316.8341 99999999.9999 296.9506 99999999.9999 99999999.9999 299.2776 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160600 3.34269e+13 -2.73279e+08 2332.11 -4.69634e+13 7.7092e+07 -1170.98 3.72944e+13 3.95002e+07 14711.3 GPRESSURE: 160600 3.34269e+13 -2.73279e+08 2376.23 -4.69634e+13 7.7092e+07 -1209.44 3.72944e+13 3.95003e+07 14713.1 PRESSAVG: 160600 3.34269e+13 -2.73279e+08 2022.46 -4.69634e+13 7.7091e+07 -1166.61 3.72944e+13 3.94995e+07 14245.9 GPRESSAVG: 160600 3.34269e+13 -2.73279e+08 2018.99 -4.69634e+13 7.7091e+07 -1166.8 3.72944e+13 3.94995e+07 14244.2 ENERGY: 160600 7158.7184 13092.6327 5852.3826 87.1314 -31473.4801 99999999.9999 0.0000 0.0000 8420.0509 99999999.9999 300.6359 99999999.9999 99999999.9999 300.6201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160650 3.34269e+13 -2.73278e+08 1791.56 -4.69634e+13 7.70923e+07 -1922.43 3.72944e+13 3.94993e+07 14489.6 GPRESSURE: 160650 3.34269e+13 -2.73278e+08 1750.56 -4.69634e+13 7.70924e+07 -1921.06 3.72944e+13 3.94994e+07 14461.6 PRESSAVG: 160650 3.34269e+13 -2.73278e+08 1966.03 -4.69634e+13 7.70917e+07 -1374.92 3.72944e+13 3.94992e+07 14563.6 GPRESSAVG: 160650 3.34269e+13 -2.73278e+08 1965.12 -4.69634e+13 7.70917e+07 -1369.99 3.72944e+13 3.94992e+07 14559.8 ENERGY: 160650 7160.2246 13046.5792 5826.8150 88.1516 -31472.2123 99999999.9999 0.0000 0.0000 8459.5632 99999999.9999 302.0467 99999999.9999 99999999.9999 301.4237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160700 3.34269e+13 -2.73279e+08 1342.47 -4.69634e+13 7.70921e+07 -1133.32 3.72944e+13 3.95e+07 14594.8 GPRESSURE: 160700 3.34269e+13 -2.73279e+08 1363.76 -4.69634e+13 7.70921e+07 -1085.75 3.72944e+13 3.95e+07 14611.4 PRESSAVG: 160700 3.34269e+13 -2.73278e+08 1852.49 -4.69634e+13 7.70915e+07 -1474.94 3.72944e+13 3.94997e+07 14159.4 GPRESSAVG: 160700 3.34269e+13 -2.73278e+08 1850.18 -4.69634e+13 7.70915e+07 -1470.78 3.72944e+13 3.94997e+07 14157.8 ENERGY: 160700 7150.8552 13035.2128 5846.1655 96.8811 -31464.4441 99999999.9999 0.0000 0.0000 8390.2326 99999999.9999 299.5712 99999999.9999 99999999.9999 300.0745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160750 3.34269e+13 -2.73279e+08 1675.58 -4.69634e+13 7.70916e+07 -1018.81 3.72944e+13 3.94985e+07 15040.6 GPRESSURE: 160750 3.34269e+13 -2.73279e+08 1771 -4.69634e+13 7.70917e+07 -1044.87 3.72944e+13 3.94986e+07 15090.5 PRESSAVG: 160750 3.34269e+13 -2.73278e+08 1891.49 -4.69634e+13 7.70916e+07 -1030.07 3.72944e+13 3.9499e+07 14521.1 GPRESSAVG: 160750 3.34269e+13 -2.73278e+08 1896.74 -4.69634e+13 7.70916e+07 -1038.19 3.72944e+13 3.9499e+07 14517 ENERGY: 160750 7202.1887 13145.3327 5845.3273 97.4950 -31470.6308 99999999.9999 0.0000 0.0000 8322.8949 99999999.9999 297.1670 99999999.9999 99999999.9999 300.3633 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160800 3.34269e+13 -2.7328e+08 1502.61 -4.69634e+13 7.7092e+07 -1149.79 3.72944e+13 3.94995e+07 14256.1 GPRESSURE: 160800 3.34269e+13 -2.7328e+08 1462 -4.69634e+13 7.7092e+07 -1202.41 3.72944e+13 3.94996e+07 14271.5 PRESSAVG: 160800 3.34269e+13 -2.73279e+08 1888.4 -4.69634e+13 7.70918e+07 -1143.74 3.72944e+13 3.94997e+07 14232.1 GPRESSAVG: 160800 3.34269e+13 -2.73279e+08 1887.19 -4.69634e+13 7.70918e+07 -1143.07 3.72944e+13 3.94997e+07 14229.9 ENERGY: 160800 7138.6374 12986.5763 5774.7010 87.9274 -31440.7496 99999999.9999 0.0000 0.0000 8485.0862 99999999.9999 302.9580 99999999.9999 99999999.9999 299.2193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160850 3.34269e+13 -2.73279e+08 2146.17 -4.69634e+13 7.70914e+07 -808.88 3.72944e+13 3.94993e+07 13218 GPRESSURE: 160850 3.34269e+13 -2.73279e+08 2185.74 -4.69634e+13 7.70914e+07 -875.212 3.72944e+13 3.94993e+07 13300.9 PRESSAVG: 160850 3.34269e+13 -2.73279e+08 1958.37 -4.69634e+13 7.70913e+07 -1030.58 3.72944e+13 3.9499e+07 14021.2 GPRESSAVG: 160850 3.34269e+13 -2.73279e+08 1958.6 -4.69634e+13 7.70913e+07 -1028.58 3.72944e+13 3.9499e+07 14018.1 ENERGY: 160850 7206.8051 12995.5289 5819.3696 92.6850 -31444.9794 99999999.9999 0.0000 0.0000 8396.1770 99999999.9999 299.7835 99999999.9999 99999999.9999 300.1804 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160900 3.34269e+13 -2.7328e+08 1808.92 -4.69634e+13 7.70912e+07 -1024.17 3.72944e+13 3.94987e+07 14933 GPRESSURE: 160900 3.34269e+13 -2.7328e+08 1814.67 -4.69634e+13 7.70912e+07 -984.991 3.72944e+13 3.94987e+07 14863.8 PRESSAVG: 160900 3.34269e+13 -2.73279e+08 1901.73 -4.69634e+13 7.70914e+07 -1305.74 3.72944e+13 3.94994e+07 14229.1 GPRESSAVG: 160900 3.34269e+13 -2.73279e+08 1898.64 -4.69634e+13 7.70914e+07 -1303.62 3.72944e+13 3.94994e+07 14222.4 ENERGY: 160900 7241.9714 13055.9749 5784.8112 85.9830 -31471.1315 99999999.9999 0.0000 0.0000 8508.1082 99999999.9999 303.7800 99999999.9999 99999999.9999 301.0868 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 160950 3.34269e+13 -2.73279e+08 1927.95 -4.69634e+13 7.70909e+07 -1647.14 3.72944e+13 3.94992e+07 15265.7 GPRESSURE: 160950 3.34269e+13 -2.73279e+08 1909.39 -4.69634e+13 7.70909e+07 -1660.73 3.72944e+13 3.94992e+07 15328 PRESSAVG: 160950 3.34269e+13 -2.73279e+08 2074.3 -4.69634e+13 7.70916e+07 -1437.1 3.72944e+13 3.94994e+07 14258.9 GPRESSAVG: 160950 3.34269e+13 -2.73279e+08 2078.42 -4.69634e+13 7.70916e+07 -1438.31 3.72944e+13 3.94994e+07 14257.7 ENERGY: 160950 7249.7810 13090.8717 5797.9428 96.3473 -31455.5803 99999999.9999 0.0000 0.0000 8353.0824 99999999.9999 298.2448 99999999.9999 99999999.9999 301.9609 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161000 3.34269e+13 -2.73278e+08 1513.44 -4.69634e+13 7.70906e+07 -1436.04 3.72944e+13 3.94981e+07 14675.8 GPRESSURE: 161000 3.34269e+13 -2.73278e+08 1614.1 -4.69634e+13 7.70906e+07 -1446.82 3.72944e+13 3.94981e+07 14615 PRESSAVG: 161000 3.34269e+13 -2.73279e+08 1542.14 -4.69634e+13 7.70915e+07 -1049.97 3.72944e+13 3.94998e+07 14018.4 GPRESSAVG: 161000 3.34269e+13 -2.73279e+08 1541.27 -4.69634e+13 7.70915e+07 -1049.05 3.72944e+13 3.94998e+07 14014.1 TIMING: 161000 CPU: 5411.89, 0.0331817/step Wall: 5411.89, 0.0331817/step, 0.829542 hours remaining, 71794 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 161000 7172.7669 13106.1450 5780.1513 86.9689 -31477.2911 99999999.9999 0.0000 0.0000 8393.2121 99999999.9999 299.6776 99999999.9999 99999999.9999 300.5270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161050 3.34269e+13 -2.73278e+08 1419.47 -4.69634e+13 7.70914e+07 -648.157 3.72944e+13 3.94981e+07 13135.9 GPRESSURE: 161050 3.34269e+13 -2.73278e+08 1402.3 -4.69634e+13 7.70914e+07 -535.898 3.72944e+13 3.9498e+07 13188.4 PRESSAVG: 161050 3.34269e+13 -2.73278e+08 1883.47 -4.69634e+13 7.70915e+07 -1325.19 3.72944e+13 3.94991e+07 14473 GPRESSAVG: 161050 3.34269e+13 -2.73278e+08 1887.42 -4.69634e+13 7.70915e+07 -1321.67 3.72944e+13 3.94991e+07 14469.5 ENERGY: 161050 7184.9943 12941.0292 5810.4332 89.7416 -31485.7990 99999999.9999 0.0000 0.0000 8497.9381 99999999.9999 303.4168 99999999.9999 99999999.9999 301.1913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161100 3.34269e+13 -2.73279e+08 2293.76 -4.69634e+13 7.70902e+07 -328.248 3.72944e+13 3.94993e+07 15270.6 GPRESSURE: 161100 3.34269e+13 -2.73279e+08 2265.8 -4.69634e+13 7.70903e+07 -395.821 3.72944e+13 3.94993e+07 15230.1 PRESSAVG: 161100 3.34269e+13 -2.73279e+08 2105.95 -4.69634e+13 7.70914e+07 -1037.19 3.72944e+13 3.94993e+07 14218.9 GPRESSAVG: 161100 3.34269e+13 -2.73279e+08 2104.13 -4.69634e+13 7.70914e+07 -1040.38 3.72944e+13 3.94993e+07 14215.8 ENERGY: 161100 7225.4198 13060.4761 5842.3232 81.8887 -31462.5452 99999999.9999 0.0000 0.0000 8379.8839 99999999.9999 299.2017 99999999.9999 99999999.9999 300.2901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161150 3.34269e+13 -2.73279e+08 1853.44 -4.69634e+13 7.70916e+07 -1567.74 3.72944e+13 3.95001e+07 14225.4 GPRESSURE: 161150 3.34269e+13 -2.73279e+08 1870.81 -4.69634e+13 7.70915e+07 -1588.19 3.72944e+13 3.95e+07 14216 PRESSAVG: 161150 3.34269e+13 -2.73279e+08 2010.93 -4.69634e+13 7.70916e+07 -1547.06 3.72944e+13 3.95002e+07 14224.4 GPRESSAVG: 161150 3.34269e+13 -2.73279e+08 2016.54 -4.69634e+13 7.70916e+07 -1546.87 3.72944e+13 3.95002e+07 14217.4 ENERGY: 161150 7206.0572 13075.6324 5820.0697 83.0099 -31457.8052 99999999.9999 0.0000 0.0000 8474.4665 99999999.9999 302.5788 99999999.9999 99999999.9999 301.1051 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161200 3.34269e+13 -2.73279e+08 1740.2 -4.69634e+13 7.7092e+07 -1130.92 3.72944e+13 3.94986e+07 13313.5 GPRESSURE: 161200 3.34269e+13 -2.73279e+08 1715.54 -4.69634e+13 7.7092e+07 -1138.5 3.72944e+13 3.94987e+07 13318.1 PRESSAVG: 161200 3.34269e+13 -2.73278e+08 1885.5 -4.69634e+13 7.70914e+07 -1155.34 3.72944e+13 3.94993e+07 14202.2 GPRESSAVG: 161200 3.34269e+13 -2.73278e+08 1878.9 -4.69634e+13 7.70914e+07 -1153.51 3.72944e+13 3.94993e+07 14201.3 ENERGY: 161200 7265.2907 13060.3674 5862.6476 94.8321 -31448.9600 99999999.9999 0.0000 0.0000 8298.0998 99999999.9999 296.2817 99999999.9999 99999999.9999 301.6935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161250 3.34269e+13 -2.73277e+08 1710.05 -4.69634e+13 7.70919e+07 -1408.97 3.72944e+13 3.94994e+07 14967.1 GPRESSURE: 161250 3.34269e+13 -2.73278e+08 1730.6 -4.69634e+13 7.70919e+07 -1470.15 3.72944e+13 3.94994e+07 14997.4 PRESSAVG: 161250 3.34269e+13 -2.73278e+08 1790.07 -4.69634e+13 7.70915e+07 -1094.39 3.72944e+13 3.94991e+07 14226.4 GPRESSAVG: 161250 3.34269e+13 -2.73278e+08 1792.08 -4.69634e+13 7.70915e+07 -1093.84 3.72944e+13 3.94991e+07 14222.2 ENERGY: 161250 7224.2704 13087.5714 5777.1481 88.9911 -31491.5811 99999999.9999 0.0000 0.0000 8517.8593 99999999.9999 304.1281 99999999.9999 99999999.9999 301.4914 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161300 3.34269e+13 -2.73279e+08 2651.11 -4.69634e+13 7.70913e+07 -1225.41 3.72944e+13 3.94985e+07 13819.5 GPRESSURE: 161300 3.34269e+13 -2.73279e+08 2687.64 -4.69634e+13 7.70913e+07 -1228.9 3.72944e+13 3.94986e+07 13823.1 PRESSAVG: 161300 3.34269e+13 -2.73278e+08 1788 -4.69634e+13 7.70915e+07 -1316.07 3.72944e+13 3.94989e+07 14413.7 GPRESSAVG: 161300 3.34269e+13 -2.73278e+08 1788.05 -4.69634e+13 7.70915e+07 -1318.11 3.72944e+13 3.94989e+07 14410.2 ENERGY: 161300 7251.7245 13088.0948 5797.1773 99.1163 -31486.1991 99999999.9999 0.0000 0.0000 8456.0371 99999999.9999 301.9208 99999999.9999 99999999.9999 302.8118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161350 3.34269e+13 -2.73278e+08 679.617 -4.69634e+13 7.70914e+07 -1675.07 3.72944e+13 3.94998e+07 14156 GPRESSURE: 161350 3.34269e+13 -2.73278e+08 619.779 -4.69634e+13 7.70913e+07 -1787.77 3.72944e+13 3.94998e+07 14163.9 PRESSAVG: 161350 3.34269e+13 -2.73279e+08 1967.77 -4.69634e+13 7.70912e+07 -1426.61 3.72944e+13 3.94993e+07 14046.4 GPRESSAVG: 161350 3.34269e+13 -2.73279e+08 1969.01 -4.69634e+13 7.70912e+07 -1426.24 3.72944e+13 3.94993e+07 14047.1 ENERGY: 161350 7189.1437 13064.9522 5800.0468 93.2150 -31440.2383 99999999.9999 0.0000 0.0000 8457.7205 99999999.9999 301.9809 99999999.9999 99999999.9999 303.2128 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161400 3.34269e+13 -2.73278e+08 1637.09 -4.69634e+13 7.70912e+07 -1169.92 3.72944e+13 3.94997e+07 13140.7 GPRESSURE: 161400 3.34269e+13 -2.73278e+08 1737.14 -4.69634e+13 7.70911e+07 -1224.87 3.72944e+13 3.94997e+07 13171.6 PRESSAVG: 161400 3.34269e+13 -2.73279e+08 1968.99 -4.69634e+13 7.70916e+07 -1190.84 3.72944e+13 3.94992e+07 14365 GPRESSAVG: 161400 3.34269e+13 -2.73279e+08 1968.74 -4.69634e+13 7.70916e+07 -1187.26 3.72944e+13 3.94992e+07 14358.6 ENERGY: 161400 7224.7618 13198.8173 5784.9919 85.6917 -31433.6173 99999999.9999 0.0000 0.0000 8446.0972 99999999.9999 301.5659 99999999.9999 99999999.9999 302.7145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161450 3.34269e+13 -2.73279e+08 1390.35 -4.69634e+13 7.70907e+07 -162.187 3.72944e+13 3.9499e+07 14508.4 GPRESSURE: 161450 3.34269e+13 -2.73279e+08 1376.28 -4.69634e+13 7.70906e+07 -195.498 3.72944e+13 3.9499e+07 14515.4 PRESSAVG: 161450 3.34269e+13 -2.73279e+08 1952.77 -4.69634e+13 7.70914e+07 -893.106 3.72944e+13 3.94993e+07 14135.2 GPRESSAVG: 161450 3.34269e+13 -2.73279e+08 1951.25 -4.69634e+13 7.70914e+07 -897.445 3.72944e+13 3.94993e+07 14131.4 ENERGY: 161450 7203.8947 13060.7747 5799.7906 92.4429 -31443.1105 99999999.9999 0.0000 0.0000 8388.4571 99999999.9999 299.5079 99999999.9999 99999999.9999 301.4378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161500 3.34269e+13 -2.73278e+08 2470.21 -4.69634e+13 7.70911e+07 -1400.91 3.72944e+13 3.9498e+07 14603.7 GPRESSURE: 161500 3.34269e+13 -2.73278e+08 2470.79 -4.69634e+13 7.70911e+07 -1420.44 3.72944e+13 3.9498e+07 14581.5 PRESSAVG: 161500 3.34269e+13 -2.73279e+08 2239.95 -4.69634e+13 7.70918e+07 -1154.25 3.72944e+13 3.94992e+07 14046.5 GPRESSAVG: 161500 3.34269e+13 -2.73279e+08 2240.27 -4.69634e+13 7.70918e+07 -1152.78 3.72944e+13 3.94992e+07 14045.5 TIMING: 161500 CPU: 5428.5, 0.0332102/step Wall: 5428.5, 0.0332102/step, 0.825641 hours remaining, 71737 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 161500 7189.9432 13098.2663 5800.4238 88.7707 -31442.6336 99999999.9999 0.0000 0.0000 8452.6602 99999999.9999 301.8002 99999999.9999 99999999.9999 301.4918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161550 3.34269e+13 -2.73279e+08 1905 -4.69634e+13 7.70912e+07 -868.333 3.72944e+13 3.94985e+07 14246.5 GPRESSURE: 161550 3.34269e+13 -2.73279e+08 1878.33 -4.69634e+13 7.70912e+07 -853.505 3.72944e+13 3.94985e+07 14285.9 PRESSAVG: 161550 3.34269e+13 -2.73279e+08 1786.83 -4.69634e+13 7.70912e+07 -1485.57 3.72944e+13 3.94994e+07 14428.1 GPRESSAVG: 161550 3.34269e+13 -2.73279e+08 1788.34 -4.69634e+13 7.70912e+07 -1483.02 3.72944e+13 3.94994e+07 14423.6 ENERGY: 161550 7248.3261 13133.9805 5827.4323 89.0746 -31444.2385 99999999.9999 0.0000 0.0000 8388.3352 99999999.9999 299.5035 99999999.9999 99999999.9999 301.1096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161600 3.34269e+13 -2.73279e+08 1489.47 -4.69634e+13 7.70917e+07 -1395.16 3.72944e+13 3.9499e+07 13910.9 GPRESSURE: 161600 3.34269e+13 -2.73279e+08 1520.43 -4.69634e+13 7.70917e+07 -1338.52 3.72944e+13 3.9499e+07 13926.8 PRESSAVG: 161600 3.34269e+13 -2.73279e+08 1635.75 -4.69634e+13 7.70914e+07 -1175.34 3.72944e+13 3.94994e+07 14581.8 GPRESSAVG: 161600 3.34269e+13 -2.73279e+08 1636.81 -4.69634e+13 7.70913e+07 -1179.69 3.72944e+13 3.94994e+07 14579.7 ENERGY: 161600 7209.7577 13076.1280 5794.7171 79.9740 -31461.9366 99999999.9999 0.0000 0.0000 8455.0411 99999999.9999 301.8852 99999999.9999 99999999.9999 301.0228 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161650 3.34269e+13 -2.73279e+08 1888.17 -4.69634e+13 7.70925e+07 -1685.47 3.72944e+13 3.94994e+07 13811.5 GPRESSURE: 161650 3.34269e+13 -2.73278e+08 1823.14 -4.69634e+13 7.70924e+07 -1697.43 3.72944e+13 3.94995e+07 13818 PRESSAVG: 161650 3.34269e+13 -2.73279e+08 1752.27 -4.69634e+13 7.70912e+07 -1274.23 3.72944e+13 3.94994e+07 13895.6 GPRESSAVG: 161650 3.34269e+13 -2.73279e+08 1752.94 -4.69634e+13 7.70912e+07 -1273.18 3.72944e+13 3.94994e+07 13891.2 ENERGY: 161650 7224.7745 12988.7700 5809.0921 85.0006 -31440.0272 99999999.9999 0.0000 0.0000 8479.6929 99999999.9999 302.7654 99999999.9999 99999999.9999 301.4894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161700 3.34269e+13 -2.73279e+08 1412.36 -4.69634e+13 7.70917e+07 -987.889 3.72944e+13 3.94989e+07 13953.3 GPRESSURE: 161700 3.34269e+13 -2.73279e+08 1381.52 -4.69634e+13 7.70917e+07 -1019.57 3.72944e+13 3.94988e+07 13953 PRESSAVG: 161700 3.34269e+13 -2.73279e+08 2042.61 -4.69634e+13 7.70917e+07 -1310.67 3.72944e+13 3.94996e+07 14294.4 GPRESSAVG: 161700 3.34269e+13 -2.73279e+08 2039.01 -4.69634e+13 7.70917e+07 -1308.85 3.72944e+13 3.94996e+07 14293.4 ENERGY: 161700 7248.0661 13097.8193 5815.9640 91.0532 -31419.6169 99999999.9999 0.0000 0.0000 8391.6234 99999999.9999 299.6209 99999999.9999 99999999.9999 301.5821 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161750 3.34269e+13 -2.73279e+08 1821.68 -4.69634e+13 7.7091e+07 -1195.06 3.72944e+13 3.95004e+07 13721.3 GPRESSURE: 161750 3.34269e+13 -2.73279e+08 1884.8 -4.69634e+13 7.70911e+07 -1175.24 3.72944e+13 3.95003e+07 13696.5 PRESSAVG: 161750 3.34269e+13 -2.73278e+08 1720.7 -4.69634e+13 7.7091e+07 -1191.41 3.72944e+13 3.94997e+07 14317.4 GPRESSAVG: 161750 3.34269e+13 -2.73278e+08 1723.47 -4.69634e+13 7.7091e+07 -1192.32 3.72944e+13 3.94997e+07 14311.8 ENERGY: 161750 7207.6989 13070.9626 5806.4692 94.5901 -31446.5890 99999999.9999 0.0000 0.0000 8485.2038 99999999.9999 302.9622 99999999.9999 99999999.9999 301.9956 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161800 3.34269e+13 -2.73279e+08 2094.92 -4.69634e+13 7.7091e+07 -1324.87 3.72944e+13 3.94997e+07 13619.1 GPRESSURE: 161800 3.34269e+13 -2.73279e+08 2202.49 -4.69634e+13 7.70911e+07 -1305.63 3.72944e+13 3.94996e+07 13594.9 PRESSAVG: 161800 3.34269e+13 -2.73279e+08 2032.93 -4.69634e+13 7.70914e+07 -1265.17 3.72944e+13 3.9499e+07 14474.2 GPRESSAVG: 161800 3.34269e+13 -2.73279e+08 2034.99 -4.69634e+13 7.70914e+07 -1264.36 3.72944e+13 3.9499e+07 14470.4 ENERGY: 161800 7187.7230 13071.3925 5865.3761 87.3993 -31467.6791 99999999.9999 0.0000 0.0000 8438.3232 99999999.9999 301.2883 99999999.9999 99999999.9999 301.6472 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161850 3.34269e+13 -2.73278e+08 1230.99 -4.69634e+13 7.70918e+07 -368.792 3.72944e+13 3.94984e+07 15300.8 GPRESSURE: 161850 3.34269e+13 -2.73278e+08 1237.32 -4.69634e+13 7.70918e+07 -320.784 3.72944e+13 3.94986e+07 15268.7 PRESSAVG: 161850 3.34269e+13 -2.73278e+08 1881.02 -4.69634e+13 7.70915e+07 -1317.47 3.72944e+13 3.94992e+07 14186.6 GPRESSAVG: 161850 3.34269e+13 -2.73278e+08 1883.21 -4.69634e+13 7.70915e+07 -1313.82 3.72944e+13 3.94992e+07 14180.4 ENERGY: 161850 7177.2564 13151.9915 5881.5275 86.0167 -31411.2628 99999999.9999 0.0000 0.0000 8411.8999 99999999.9999 300.3449 99999999.9999 99999999.9999 301.8850 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161900 3.34269e+13 -2.73279e+08 1936.24 -4.69634e+13 7.70911e+07 -1808.51 3.72944e+13 3.94993e+07 12766.8 GPRESSURE: 161900 3.34269e+13 -2.73279e+08 2044.33 -4.69634e+13 7.70911e+07 -1891.12 3.72944e+13 3.94993e+07 12784.5 PRESSAVG: 161900 3.34269e+13 -2.73278e+08 1880.01 -4.69634e+13 7.70915e+07 -1563.23 3.72944e+13 3.94993e+07 14584.6 GPRESSAVG: 161900 3.34269e+13 -2.73278e+08 1878.82 -4.69634e+13 7.70915e+07 -1567.09 3.72944e+13 3.94993e+07 14582.3 ENERGY: 161900 7265.0799 13148.1789 5834.7639 93.2472 -31450.8011 99999999.9999 0.0000 0.0000 8519.6105 99999999.9999 304.1906 99999999.9999 99999999.9999 302.7892 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 161950 3.34269e+13 -2.73278e+08 2273.05 -4.69634e+13 7.7091e+07 -1576.05 3.72944e+13 3.94984e+07 16078.7 GPRESSURE: 161950 3.34269e+13 -2.73278e+08 2314.31 -4.69634e+13 7.70909e+07 -1600.77 3.72944e+13 3.94985e+07 16135.6 PRESSAVG: 161950 3.34269e+13 -2.73279e+08 2008.35 -4.69634e+13 7.70915e+07 -1304.76 3.72944e+13 3.94994e+07 14189.6 GPRESSAVG: 161950 3.34269e+13 -2.73279e+08 2007.68 -4.69634e+13 7.70915e+07 -1303.22 3.72944e+13 3.94994e+07 14188.3 ENERGY: 161950 7238.2071 13033.1445 5841.2627 96.2385 -31456.3067 99999999.9999 0.0000 0.0000 8561.2462 99999999.9999 305.6772 99999999.9999 99999999.9999 303.9112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162000 3.34269e+13 -2.73279e+08 1544.69 -4.69634e+13 7.70921e+07 -1443.16 3.72944e+13 3.95003e+07 13006.5 GPRESSURE: 162000 3.34269e+13 -2.73279e+08 1496.51 -4.69634e+13 7.70921e+07 -1354.52 3.72944e+13 3.95003e+07 12986.2 PRESSAVG: 162000 3.34269e+13 -2.73279e+08 1713.03 -4.69634e+13 7.70915e+07 -1138.95 3.72944e+13 3.94999e+07 14242.2 GPRESSAVG: 162000 3.34269e+13 -2.73279e+08 1713.15 -4.69634e+13 7.70914e+07 -1140.95 3.72944e+13 3.94999e+07 14238 TIMING: 162000 CPU: 5445.1, 0.0332019/step Wall: 5445.1, 0.0332019/step, 0.820824 hours remaining, 71786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162000 7161.5916 13047.0830 5839.6017 85.6638 -31423.3161 99999999.9999 0.0000 0.0000 8566.1102 99999999.9999 305.8509 99999999.9999 99999999.9999 303.4475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162050 3.34269e+13 -2.73279e+08 1404.17 -4.69634e+13 7.70916e+07 -1111.05 3.72944e+13 3.95002e+07 13864.8 GPRESSURE: 162050 3.34269e+13 -2.73279e+08 1406.53 -4.69634e+13 7.70915e+07 -1121.24 3.72944e+13 3.95001e+07 13841.9 PRESSAVG: 162050 3.34269e+13 -2.73279e+08 1758.84 -4.69634e+13 7.70915e+07 -1199.64 3.72944e+13 3.94992e+07 14191.4 GPRESSAVG: 162050 3.34269e+13 -2.73279e+08 1756.66 -4.69634e+13 7.70915e+07 -1199.66 3.72944e+13 3.94992e+07 14186.2 ENERGY: 162050 7196.3265 13048.1504 5878.8140 91.9244 -31471.9110 99999999.9999 0.0000 0.0000 8462.2477 99999999.9999 302.1425 99999999.9999 99999999.9999 302.5046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162100 3.34269e+13 -2.73278e+08 2587.2 -4.69634e+13 7.70918e+07 -1499.1 3.72944e+13 3.94976e+07 14431 GPRESSURE: 162100 3.34269e+13 -2.73278e+08 2457.57 -4.69634e+13 7.70918e+07 -1405.32 3.72944e+13 3.94976e+07 14514.7 PRESSAVG: 162100 3.34269e+13 -2.73278e+08 1711.19 -4.69634e+13 7.70914e+07 -1402.26 3.72944e+13 3.94993e+07 14093.7 GPRESSAVG: 162100 3.34269e+13 -2.73278e+08 1708.9 -4.69634e+13 7.70914e+07 -1404.28 3.72944e+13 3.94993e+07 14093.1 ENERGY: 162100 7248.0562 13065.3182 5828.5875 89.5109 -31471.4396 99999999.9999 0.0000 0.0000 8438.6007 99999999.9999 301.2982 99999999.9999 99999999.9999 301.5992 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162150 3.34269e+13 -2.73279e+08 2174.95 -4.69634e+13 7.70909e+07 -1309.93 3.72944e+13 3.95004e+07 15175.7 GPRESSURE: 162150 3.34269e+13 -2.73279e+08 2228.77 -4.69634e+13 7.70908e+07 -1282.15 3.72944e+13 3.95003e+07 15257.9 PRESSAVG: 162150 3.34269e+13 -2.73279e+08 1981.35 -4.69634e+13 7.70915e+07 -1572.67 3.72944e+13 3.94991e+07 14324.1 GPRESSAVG: 162150 3.34269e+13 -2.73279e+08 1983.76 -4.69634e+13 7.70915e+07 -1570.54 3.72944e+13 3.94991e+07 14323.7 ENERGY: 162150 7209.6443 13090.8348 5848.7677 95.0560 -31457.5258 99999999.9999 0.0000 0.0000 8488.9752 99999999.9999 303.0968 99999999.9999 99999999.9999 302.0378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162200 3.34269e+13 -2.73279e+08 1680.32 -4.69634e+13 7.70914e+07 -980.716 3.72944e+13 3.94995e+07 14405.3 GPRESSURE: 162200 3.34269e+13 -2.73279e+08 1713.94 -4.69634e+13 7.70913e+07 -990.457 3.72944e+13 3.94995e+07 14360.3 PRESSAVG: 162200 3.34269e+13 -2.73279e+08 2143.88 -4.69634e+13 7.70914e+07 -1233.18 3.72944e+13 3.94991e+07 14190.3 GPRESSAVG: 162200 3.34269e+13 -2.73279e+08 2147.51 -4.69634e+13 7.70914e+07 -1236.48 3.72944e+13 3.94991e+07 14180.8 ENERGY: 162200 7228.6755 12996.2129 5867.4884 99.4704 -31463.4461 99999999.9999 0.0000 0.0000 8514.5907 99999999.9999 304.0114 99999999.9999 99999999.9999 302.3727 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162250 3.34269e+13 -2.73279e+08 2348.38 -4.69634e+13 7.70916e+07 -801.85 3.72944e+13 3.94993e+07 13294.5 GPRESSURE: 162250 3.34269e+13 -2.73279e+08 2386.15 -4.69634e+13 7.70916e+07 -860.443 3.72944e+13 3.94993e+07 13289.6 PRESSAVG: 162250 3.34269e+13 -2.73279e+08 1706.38 -4.69634e+13 7.70916e+07 -760.105 3.72944e+13 3.94993e+07 14612.9 GPRESSAVG: 162250 3.34269e+13 -2.73279e+08 1705.42 -4.69634e+13 7.70916e+07 -757.862 3.72944e+13 3.94993e+07 14613.8 ENERGY: 162250 7195.4197 12999.6362 5867.2284 95.3584 -31478.4183 99999999.9999 0.0000 0.0000 8511.7620 99999999.9999 303.9104 99999999.9999 99999999.9999 301.6608 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162300 3.34269e+13 -2.73278e+08 1946.51 -4.69634e+13 7.70917e+07 -1416.46 3.72944e+13 3.94987e+07 13017.9 GPRESSURE: 162300 3.34269e+13 -2.73278e+08 1985.49 -4.69634e+13 7.70917e+07 -1356.59 3.72944e+13 3.94986e+07 12993.9 PRESSAVG: 162300 3.34269e+13 -2.73278e+08 1980.56 -4.69634e+13 7.70917e+07 -1353.44 3.72944e+13 3.94988e+07 14024 GPRESSAVG: 162300 3.34269e+13 -2.73278e+08 1978.94 -4.69634e+13 7.70917e+07 -1350.88 3.72944e+13 3.94988e+07 14020.5 ENERGY: 162300 7132.8791 12980.3247 5844.5307 85.7437 -31457.9826 99999999.9999 0.0000 0.0000 8471.0430 99999999.9999 302.4566 99999999.9999 99999999.9999 301.3811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162350 3.34269e+13 -2.73279e+08 2319.11 -4.69634e+13 7.70913e+07 -1769.31 3.72944e+13 3.94995e+07 15299.7 GPRESSURE: 162350 3.34269e+13 -2.73279e+08 2311.1 -4.69634e+13 7.70912e+07 -1612.08 3.72944e+13 3.94995e+07 15350.7 PRESSAVG: 162350 3.34269e+13 -2.73279e+08 2075.93 -4.69634e+13 7.70916e+07 -1336.44 3.72944e+13 3.94991e+07 14265.9 GPRESSAVG: 162350 3.34269e+13 -2.73279e+08 2077.9 -4.69634e+13 7.70916e+07 -1333.32 3.72944e+13 3.94991e+07 14260.2 ENERGY: 162350 7169.3694 13096.7028 5794.5417 89.6026 -31460.9656 99999999.9999 0.0000 0.0000 8363.4900 99999999.9999 298.6164 99999999.9999 99999999.9999 299.5505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162400 3.34269e+13 -2.73279e+08 1890.38 -4.69634e+13 7.70909e+07 -776.042 3.72944e+13 3.95005e+07 14391.3 GPRESSURE: 162400 3.34269e+13 -2.73279e+08 1894.44 -4.69634e+13 7.70909e+07 -826.04 3.72944e+13 3.95004e+07 14421.3 PRESSAVG: 162400 3.34269e+13 -2.73279e+08 1607.97 -4.69634e+13 7.70916e+07 -1418.5 3.72944e+13 3.94997e+07 14550.4 GPRESSAVG: 162400 3.34269e+13 -2.73279e+08 1606.26 -4.69634e+13 7.70916e+07 -1425.23 3.72944e+13 3.94997e+07 14551.3 ENERGY: 162400 7191.4689 13073.9555 5805.0668 85.2117 -31449.2438 99999999.9999 0.0000 0.0000 8440.9755 99999999.9999 301.3830 99999999.9999 99999999.9999 300.7090 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162450 3.34269e+13 -2.73278e+08 2045.66 -4.69634e+13 7.70915e+07 -903.75 3.72944e+13 3.94971e+07 14954.3 GPRESSURE: 162450 3.34269e+13 -2.73278e+08 2017.45 -4.69634e+13 7.70915e+07 -885.415 3.72944e+13 3.94971e+07 14955.5 PRESSAVG: 162450 3.34269e+13 -2.73279e+08 1805.57 -4.69634e+13 7.70915e+07 -1154.61 3.72944e+13 3.94991e+07 14166.9 GPRESSAVG: 162450 3.34269e+13 -2.73279e+08 1805.3 -4.69634e+13 7.70915e+07 -1155.82 3.72944e+13 3.94991e+07 14160.7 ENERGY: 162450 7194.6973 13048.5403 5798.1471 98.3120 -31453.5344 99999999.9999 0.0000 0.0000 8367.8590 99999999.9999 298.7724 99999999.9999 99999999.9999 300.2182 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162500 3.34269e+13 -2.73279e+08 1508.64 -4.69634e+13 7.70915e+07 -1359.38 3.72944e+13 3.94998e+07 13499.9 GPRESSURE: 162500 3.34269e+13 -2.73279e+08 1564.78 -4.69634e+13 7.70915e+07 -1427.67 3.72944e+13 3.94998e+07 13477.6 PRESSAVG: 162500 3.34269e+13 -2.73278e+08 1853.05 -4.69634e+13 7.70916e+07 -934.757 3.72944e+13 3.94995e+07 14624.8 GPRESSAVG: 162500 3.34269e+13 -2.73278e+08 1854.12 -4.69634e+13 7.70916e+07 -934.368 3.72944e+13 3.94995e+07 14624.6 TIMING: 162500 CPU: 5461.73, 0.0332596/step Wall: 5461.73, 0.0332595/step, 0.817631 hours remaining, 71678 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162500 7194.7314 13121.6101 5791.6909 87.9487 -31435.7343 99999999.9999 0.0000 0.0000 8317.8219 99999999.9999 296.9858 99999999.9999 99999999.9999 298.8186 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162550 3.34269e+13 -2.73279e+08 1863.87 -4.69634e+13 7.70913e+07 -1237.33 3.72944e+13 3.9499e+07 13614.6 GPRESSURE: 162550 3.34269e+13 -2.73279e+08 1904.01 -4.69634e+13 7.70912e+07 -1226.71 3.72944e+13 3.9499e+07 13619.9 PRESSAVG: 162550 3.34269e+13 -2.73279e+08 2079.7 -4.69634e+13 7.70913e+07 -1379.81 3.72944e+13 3.94991e+07 14389 GPRESSAVG: 162550 3.34269e+13 -2.73279e+08 2078.81 -4.69634e+13 7.70913e+07 -1378.59 3.72944e+13 3.94991e+07 14382.2 ENERGY: 162550 7208.6395 13102.3889 5835.9113 88.6394 -31491.3418 99999999.9999 0.0000 0.0000 8257.3564 99999999.9999 294.8269 99999999.9999 99999999.9999 298.3581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162600 3.34269e+13 -2.73278e+08 2151.14 -4.69634e+13 7.70918e+07 -867.158 3.72944e+13 3.94993e+07 13946 GPRESSURE: 162600 3.34269e+13 -2.73278e+08 2147.63 -4.69634e+13 7.70918e+07 -879.863 3.72944e+13 3.94993e+07 13926.1 PRESSAVG: 162600 3.34269e+13 -2.73279e+08 1958.16 -4.69634e+13 7.70913e+07 -1297.53 3.72944e+13 3.94993e+07 13873.1 GPRESSAVG: 162600 3.34269e+13 -2.73279e+08 1955.11 -4.69634e+13 7.70913e+07 -1294.31 3.72944e+13 3.94993e+07 13869.9 ENERGY: 162600 7174.5412 13066.2932 5772.6832 93.4166 -31508.6382 99999999.9999 0.0000 0.0000 8389.8205 99999999.9999 299.5565 99999999.9999 99999999.9999 299.0222 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162650 3.34269e+13 -2.73279e+08 2225.63 -4.69634e+13 7.70913e+07 -1745.87 3.72944e+13 3.94995e+07 13359.6 GPRESSURE: 162650 3.34269e+13 -2.73279e+08 2297.1 -4.69634e+13 7.70912e+07 -1806.23 3.72944e+13 3.94996e+07 13444.4 PRESSAVG: 162650 3.34269e+13 -2.73279e+08 2321.36 -4.69634e+13 7.70918e+07 -1450.89 3.72944e+13 3.94995e+07 14255.8 GPRESSAVG: 162650 3.34269e+13 -2.73279e+08 2324.98 -4.69634e+13 7.70918e+07 -1453.56 3.72944e+13 3.94995e+07 14256.4 ENERGY: 162650 7188.6437 13092.3451 5820.0466 84.3911 -31494.3456 99999999.9999 0.0000 0.0000 8307.6858 99999999.9999 296.6239 99999999.9999 99999999.9999 298.4412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162700 3.34269e+13 -2.73279e+08 1176.48 -4.69634e+13 7.70906e+07 -2025.98 3.72944e+13 3.95011e+07 14334.9 GPRESSURE: 162700 3.34269e+13 -2.73279e+08 1246.97 -4.69634e+13 7.70906e+07 -2049.51 3.72944e+13 3.95012e+07 14264.3 PRESSAVG: 162700 3.34269e+13 -2.73279e+08 1933.52 -4.69634e+13 7.7091e+07 -1311.39 3.72944e+13 3.94995e+07 14465.3 GPRESSAVG: 162700 3.34269e+13 -2.73279e+08 1926.86 -4.69634e+13 7.7091e+07 -1310.3 3.72944e+13 3.94995e+07 14455.9 ENERGY: 162700 7222.1587 12989.9869 5823.6605 93.9003 -31459.2108 99999999.9999 0.0000 0.0000 8439.7646 99999999.9999 301.3398 99999999.9999 99999999.9999 299.0875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162750 3.34269e+13 -2.73279e+08 2349.95 -4.69634e+13 7.7091e+07 -1115.44 3.72944e+13 3.94997e+07 13991.7 GPRESSURE: 162750 3.34269e+13 -2.73279e+08 2351.46 -4.69634e+13 7.7091e+07 -1184.12 3.72944e+13 3.94996e+07 13966.3 PRESSAVG: 162750 3.34269e+13 -2.73278e+08 1938.78 -4.69634e+13 7.70916e+07 -1153.92 3.72944e+13 3.94994e+07 14281.5 GPRESSAVG: 162750 3.34269e+13 -2.73278e+08 1942.44 -4.69634e+13 7.70916e+07 -1159.47 3.72944e+13 3.94994e+07 14280.2 ENERGY: 162750 7194.5247 13046.1486 5813.9554 96.9148 -31464.4724 99999999.9999 0.0000 0.0000 8461.7989 99999999.9999 302.1265 99999999.9999 99999999.9999 300.1167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162800 3.34269e+13 -2.73278e+08 2223.89 -4.69634e+13 7.70915e+07 -1358.44 3.72944e+13 3.94978e+07 15116.5 GPRESSURE: 162800 3.34269e+13 -2.73278e+08 2160.29 -4.69634e+13 7.70915e+07 -1376.82 3.72944e+13 3.94977e+07 15110.2 PRESSAVG: 162800 3.34269e+13 -2.73278e+08 2143.12 -4.69634e+13 7.70917e+07 -1168.23 3.72944e+13 3.94992e+07 14478.1 GPRESSAVG: 162800 3.34269e+13 -2.73278e+08 2142.23 -4.69634e+13 7.70917e+07 -1164.55 3.72944e+13 3.94992e+07 14473.5 ENERGY: 162800 7210.5230 13073.6584 5804.2244 100.3017 -31448.1095 99999999.9999 0.0000 0.0000 8380.6124 99999999.9999 299.2278 99999999.9999 99999999.9999 300.9902 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162850 3.34269e+13 -2.73278e+08 1612.72 -4.69634e+13 7.70915e+07 -958.18 3.72944e+13 3.94994e+07 14939.2 GPRESSURE: 162850 3.34269e+13 -2.73278e+08 1631.64 -4.69634e+13 7.70915e+07 -979.338 3.72944e+13 3.94994e+07 14910.7 PRESSAVG: 162850 3.34269e+13 -2.73279e+08 1923.01 -4.69634e+13 7.70918e+07 -1364.46 3.72944e+13 3.94994e+07 14273.9 GPRESSAVG: 162850 3.34269e+13 -2.73279e+08 1924.2 -4.69634e+13 7.70918e+07 -1363.25 3.72944e+13 3.94994e+07 14272.7 ENERGY: 162850 7196.2146 13025.9551 5822.8484 91.0130 -31458.6053 99999999.9999 0.0000 0.0000 8438.2767 99999999.9999 301.2866 99999999.9999 99999999.9999 300.3531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162900 3.34269e+13 -2.73278e+08 1568.46 -4.69634e+13 7.70913e+07 -1692.54 3.72944e+13 3.9498e+07 14108.6 GPRESSURE: 162900 3.34269e+13 -2.73278e+08 1578.98 -4.69634e+13 7.70913e+07 -1625.88 3.72944e+13 3.9498e+07 14101.6 PRESSAVG: 162900 3.34269e+13 -2.73278e+08 1761.79 -4.69634e+13 7.70915e+07 -1084.46 3.72944e+13 3.94988e+07 14265.6 GPRESSAVG: 162900 3.34269e+13 -2.73278e+08 1760.68 -4.69634e+13 7.70914e+07 -1089.19 3.72944e+13 3.94988e+07 14258.3 ENERGY: 162900 7198.7362 13082.8254 5770.5088 87.1202 -31481.1085 99999999.9999 0.0000 0.0000 8341.3798 99999999.9999 297.8270 99999999.9999 99999999.9999 300.6571 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 162950 3.34269e+13 -2.73278e+08 1878.28 -4.69634e+13 7.70919e+07 -1491.38 3.72944e+13 3.94992e+07 14508.6 GPRESSURE: 162950 3.34269e+13 -2.73278e+08 1825.17 -4.69634e+13 7.70919e+07 -1468.21 3.72944e+13 3.94991e+07 14471.4 PRESSAVG: 162950 3.34269e+13 -2.73279e+08 1936.45 -4.69634e+13 7.70917e+07 -1368.57 3.72944e+13 3.94987e+07 14219.5 GPRESSAVG: 162950 3.34269e+13 -2.73279e+08 1934.44 -4.69634e+13 7.70917e+07 -1362.66 3.72944e+13 3.94987e+07 14214.9 ENERGY: 162950 7177.1055 13072.8342 5808.2690 90.4841 -31465.0118 99999999.9999 0.0000 0.0000 8420.7164 99999999.9999 300.6597 99999999.9999 99999999.9999 300.9108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163000 3.34269e+13 -2.73279e+08 2628.79 -4.69634e+13 7.70913e+07 -1443.15 3.72944e+13 3.94996e+07 13869.1 GPRESSURE: 163000 3.34269e+13 -2.73279e+08 2607.22 -4.69634e+13 7.70912e+07 -1447.81 3.72944e+13 3.94997e+07 13884.5 PRESSAVG: 163000 3.34269e+13 -2.73279e+08 2013.85 -4.69634e+13 7.70916e+07 -1454.14 3.72944e+13 3.94996e+07 14296.2 GPRESSAVG: 163000 3.34269e+13 -2.73279e+08 2014.1 -4.69634e+13 7.70916e+07 -1459.18 3.72944e+13 3.94996e+07 14295.9 TIMING: 163000 CPU: 5478.33, 0.0331989/step Wall: 5478.33, 0.0331989/step, 0.811529 hours remaining, 71824 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 163000 7229.1620 12942.9522 5816.8752 88.8592 -31487.5982 99999999.9999 0.0000 0.0000 8411.0160 99999999.9999 300.3133 99999999.9999 99999999.9999 300.0181 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163050 3.34269e+13 -2.73278e+08 1797.41 -4.69634e+13 7.70917e+07 -1906.53 3.72944e+13 3.94991e+07 12639.6 GPRESSURE: 163050 3.34269e+13 -2.73279e+08 1806.72 -4.69634e+13 7.70917e+07 -1969.7 3.72944e+13 3.94991e+07 12566.9 PRESSAVG: 163050 3.34269e+13 -2.73279e+08 1775 -4.69634e+13 7.70915e+07 -1513.69 3.72944e+13 3.94993e+07 14109.1 GPRESSAVG: 163050 3.34269e+13 -2.73279e+08 1776.72 -4.69634e+13 7.70915e+07 -1511.16 3.72944e+13 3.94993e+07 14102.2 ENERGY: 163050 7208.0401 13029.2218 5824.2300 92.0181 -31481.4063 99999999.9999 0.0000 0.0000 8460.8049 99999999.9999 302.0910 99999999.9999 99999999.9999 300.1262 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163100 3.34269e+13 -2.73278e+08 1345.84 -4.69634e+13 7.70913e+07 -747.279 3.72944e+13 3.95008e+07 13172.9 GPRESSURE: 163100 3.34269e+13 -2.73278e+08 1330.09 -4.69634e+13 7.70913e+07 -781.545 3.72944e+13 3.95008e+07 13213.2 PRESSAVG: 163100 3.34269e+13 -2.73279e+08 1716.93 -4.69634e+13 7.70915e+07 -1181.12 3.72944e+13 3.94995e+07 14135.5 GPRESSAVG: 163100 3.34269e+13 -2.73279e+08 1713.34 -4.69634e+13 7.70915e+07 -1178.94 3.72944e+13 3.94995e+07 14131.3 ENERGY: 163100 7228.0436 13003.3483 5812.5966 88.3681 -31487.5529 99999999.9999 0.0000 0.0000 8335.6665 99999999.9999 297.6230 99999999.9999 99999999.9999 299.7079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163150 3.34269e+13 -2.73279e+08 1550.76 -4.69634e+13 7.7091e+07 -1525.82 3.72944e+13 3.94997e+07 14458 GPRESSURE: 163150 3.34269e+13 -2.73279e+08 1627.35 -4.69634e+13 7.7091e+07 -1517.27 3.72944e+13 3.94998e+07 14440.8 PRESSAVG: 163150 3.34269e+13 -2.73278e+08 1953.88 -4.69634e+13 7.70913e+07 -1371.96 3.72944e+13 3.94994e+07 14223.5 GPRESSAVG: 163150 3.34269e+13 -2.73278e+08 1955.54 -4.69634e+13 7.70913e+07 -1370.05 3.72944e+13 3.94994e+07 14221 ENERGY: 163150 7126.9247 13010.7354 5820.1374 73.6718 -31448.5408 99999999.9999 0.0000 0.0000 8384.6317 99999999.9999 299.3713 99999999.9999 99999999.9999 298.9340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163200 3.34269e+13 -2.73277e+08 1876.67 -4.69634e+13 7.70908e+07 -1310.72 3.72944e+13 3.94983e+07 14002.7 GPRESSURE: 163200 3.34269e+13 -2.73277e+08 1958.16 -4.69634e+13 7.70907e+07 -1288.69 3.72944e+13 3.94983e+07 14054.4 PRESSAVG: 163200 3.34269e+13 -2.73279e+08 1917.57 -4.69634e+13 7.70917e+07 -1169.68 3.72944e+13 3.94993e+07 14027 GPRESSAVG: 163200 3.34269e+13 -2.73279e+08 1919.38 -4.69634e+13 7.70917e+07 -1168.91 3.72944e+13 3.94993e+07 14024.8 ENERGY: 163200 7133.6555 12951.6791 5811.7749 89.5475 -31421.8194 99999999.9999 0.0000 0.0000 8440.4167 99999999.9999 301.3631 99999999.9999 99999999.9999 298.7778 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163250 3.34269e+13 -2.73278e+08 2023.96 -4.69634e+13 7.70917e+07 -615.112 3.72944e+13 3.94983e+07 15896.2 GPRESSURE: 163250 3.34269e+13 -2.73278e+08 2023.82 -4.69634e+13 7.70918e+07 -666.351 3.72944e+13 3.94983e+07 15886.8 PRESSAVG: 163250 3.34269e+13 -2.73279e+08 1871.2 -4.69634e+13 7.70911e+07 -1322.5 3.72944e+13 3.94992e+07 14573 GPRESSAVG: 163250 3.34269e+13 -2.73279e+08 1867.38 -4.69634e+13 7.70911e+07 -1320.47 3.72944e+13 3.94992e+07 14571.2 ENERGY: 163250 7157.7835 13005.3090 5804.4613 85.9147 -31429.1972 99999999.9999 0.0000 0.0000 8402.6164 99999999.9999 300.0134 99999999.9999 99999999.9999 298.2865 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163300 3.34269e+13 -2.73277e+08 2281.3 -4.69634e+13 7.7091e+07 -1632.79 3.72944e+13 3.94994e+07 15559.9 GPRESSURE: 163300 3.34269e+13 -2.73277e+08 2325.18 -4.69634e+13 7.7091e+07 -1713.47 3.72944e+13 3.94995e+07 15583.5 PRESSAVG: 163300 3.34269e+13 -2.73279e+08 1765.45 -4.69634e+13 7.70915e+07 -999.311 3.72944e+13 3.94992e+07 14035.3 GPRESSAVG: 163300 3.34269e+13 -2.73279e+08 1768.64 -4.69634e+13 7.70915e+07 -1004.35 3.72944e+13 3.94992e+07 14033.8 ENERGY: 163300 7184.5821 13073.5245 5828.1164 94.5701 -31431.2339 99999999.9999 0.0000 0.0000 8367.9697 99999999.9999 298.7764 99999999.9999 99999999.9999 299.4639 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163350 3.34269e+13 -2.73279e+08 1527.06 -4.69634e+13 7.70919e+07 -1302.96 3.72944e+13 3.94983e+07 14700 GPRESSURE: 163350 3.34269e+13 -2.73279e+08 1526.9 -4.69634e+13 7.70919e+07 -1293.43 3.72944e+13 3.94985e+07 14672.5 PRESSAVG: 163350 3.34269e+13 -2.73278e+08 2037.72 -4.69634e+13 7.70914e+07 -1277.13 3.72944e+13 3.94995e+07 14852.5 GPRESSAVG: 163350 3.34269e+13 -2.73278e+08 2038.01 -4.69634e+13 7.70914e+07 -1272.73 3.72944e+13 3.94995e+07 14849.7 ENERGY: 163350 7189.3038 13048.5521 5810.8187 86.1352 -31461.6536 99999999.9999 0.0000 0.0000 8478.0152 99999999.9999 302.7055 99999999.9999 99999999.9999 300.3913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163400 3.34269e+13 -2.73279e+08 1952.22 -4.69634e+13 7.70921e+07 -1293.14 3.72944e+13 3.9501e+07 13682.9 GPRESSURE: 163400 3.34269e+13 -2.73279e+08 1971.2 -4.69634e+13 7.70921e+07 -1335.17 3.72944e+13 3.9501e+07 13650.2 PRESSAVG: 163400 3.34269e+13 -2.73279e+08 2041.01 -4.69634e+13 7.70914e+07 -1345.12 3.72944e+13 3.94991e+07 14093.2 GPRESSAVG: 163400 3.34269e+13 -2.73279e+08 2042.63 -4.69634e+13 7.70914e+07 -1344.46 3.72944e+13 3.94991e+07 14088.9 ENERGY: 163400 7173.4024 13061.8915 5850.8509 93.1471 -31443.2663 99999999.9999 0.0000 0.0000 8428.7364 99999999.9999 300.9460 99999999.9999 99999999.9999 300.6393 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163450 3.34269e+13 -2.73278e+08 1814.33 -4.69634e+13 7.70915e+07 -1845.65 3.72944e+13 3.95005e+07 13984 GPRESSURE: 163450 3.34269e+13 -2.73278e+08 1789.64 -4.69634e+13 7.70915e+07 -1892.23 3.72944e+13 3.95005e+07 13964.5 PRESSAVG: 163450 3.34269e+13 -2.73279e+08 2183.25 -4.69634e+13 7.70916e+07 -1415.83 3.72944e+13 3.94998e+07 14467.3 GPRESSAVG: 163450 3.34269e+13 -2.73279e+08 2181 -4.69634e+13 7.70916e+07 -1415.74 3.72944e+13 3.94998e+07 14465.9 ENERGY: 163450 7217.2533 13051.4717 5825.6817 88.4694 -31469.2986 99999999.9999 0.0000 0.0000 8575.8003 99999999.9999 306.1969 99999999.9999 99999999.9999 302.1601 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163500 3.34269e+13 -2.73279e+08 2297.51 -4.69634e+13 7.70924e+07 -930.953 3.72944e+13 3.94992e+07 14428.9 GPRESSURE: 163500 3.34269e+13 -2.73279e+08 2235.54 -4.69634e+13 7.70923e+07 -918.23 3.72944e+13 3.94992e+07 14391.2 PRESSAVG: 163500 3.34269e+13 -2.73279e+08 1438.78 -4.69634e+13 7.70911e+07 -1307.15 3.72944e+13 3.94995e+07 14418.3 GPRESSAVG: 163500 3.34269e+13 -2.73279e+08 1437.27 -4.69634e+13 7.70911e+07 -1305.33 3.72944e+13 3.94995e+07 14410.8 TIMING: 163500 CPU: 5495.02, 0.0333949/step Wall: 5495.02, 0.0333949/step, 0.811683 hours remaining, 71627 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 163500 7171.6528 13105.5282 5816.6537 86.2359 -31474.6987 99999999.9999 0.0000 0.0000 8463.9712 99999999.9999 302.2041 99999999.9999 99999999.9999 301.7939 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163550 3.34269e+13 -2.73279e+08 1612.64 -4.69634e+13 7.70913e+07 -1470.05 3.72944e+13 3.9498e+07 15041.1 GPRESSURE: 163550 3.34269e+13 -2.73279e+08 1632.45 -4.69634e+13 7.70914e+07 -1499.73 3.72944e+13 3.9498e+07 15066.2 PRESSAVG: 163550 3.34269e+13 -2.73279e+08 1931.71 -4.69634e+13 7.70913e+07 -1096.33 3.72944e+13 3.94995e+07 14075.8 GPRESSAVG: 163550 3.34269e+13 -2.73279e+08 1932.44 -4.69634e+13 7.70913e+07 -1097.74 3.72944e+13 3.94995e+07 14072 ENERGY: 163550 7242.8704 13125.7873 5784.8864 94.7156 -31488.0889 99999999.9999 0.0000 0.0000 8334.8932 99999999.9999 297.5954 99999999.9999 99999999.9999 300.2912 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163600 3.34269e+13 -2.73279e+08 2295.8 -4.69634e+13 7.7091e+07 -1238.72 3.72944e+13 3.94977e+07 13918.7 GPRESSURE: 163600 3.34269e+13 -2.73279e+08 2335.47 -4.69634e+13 7.7091e+07 -1275.34 3.72944e+13 3.94977e+07 13927.3 PRESSAVG: 163600 3.34269e+13 -2.73279e+08 2212.96 -4.69634e+13 7.70915e+07 -1066.6 3.72944e+13 3.94992e+07 14520 GPRESSAVG: 163600 3.34269e+13 -2.73279e+08 2211.46 -4.69634e+13 7.70915e+07 -1070.37 3.72944e+13 3.94991e+07 14515.2 ENERGY: 163600 7182.1728 13067.6955 5795.2140 77.1574 -31462.6057 99999999.9999 0.0000 0.0000 8463.4930 99999999.9999 302.1870 99999999.9999 99999999.9999 301.2673 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163650 3.34269e+13 -2.73278e+08 1688.17 -4.69634e+13 7.7091e+07 -1040.87 3.72944e+13 3.94999e+07 14449.6 GPRESSURE: 163650 3.34269e+13 -2.73278e+08 1671.07 -4.69634e+13 7.7091e+07 -1058.62 3.72944e+13 3.94999e+07 14470.4 PRESSAVG: 163650 3.34269e+13 -2.73278e+08 2003.95 -4.69634e+13 7.70912e+07 -1323.2 3.72944e+13 3.94994e+07 14381.1 GPRESSAVG: 163650 3.34269e+13 -2.73278e+08 2002.6 -4.69634e+13 7.70912e+07 -1319.36 3.72944e+13 3.94994e+07 14384.7 ENERGY: 163650 7153.8508 13074.5502 5786.8650 79.9831 -31426.6092 99999999.9999 0.0000 0.0000 8441.1939 99999999.9999 301.3908 99999999.9999 99999999.9999 301.1127 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163700 3.34269e+13 -2.73278e+08 1570.85 -4.69634e+13 7.70915e+07 -1289.01 3.72944e+13 3.94992e+07 14304.4 GPRESSURE: 163700 3.34269e+13 -2.73278e+08 1566.03 -4.69634e+13 7.70916e+07 -1298.53 3.72944e+13 3.94993e+07 14261.2 PRESSAVG: 163700 3.34269e+13 -2.73279e+08 1963.3 -4.69634e+13 7.70914e+07 -1413.11 3.72944e+13 3.94993e+07 14331.2 GPRESSAVG: 163700 3.34269e+13 -2.73279e+08 1967.32 -4.69634e+13 7.70914e+07 -1409.48 3.72944e+13 3.94993e+07 14326.5 ENERGY: 163700 7180.5989 13032.4345 5799.1804 100.0874 -31465.6695 99999999.9999 0.0000 0.0000 8462.7865 99999999.9999 302.1618 99999999.9999 99999999.9999 300.9274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163750 3.34269e+13 -2.73279e+08 2563.94 -4.69634e+13 7.70918e+07 -1541.84 3.72944e+13 3.94987e+07 13762.8 GPRESSURE: 163750 3.34269e+13 -2.73279e+08 2618.43 -4.69634e+13 7.70918e+07 -1583.95 3.72944e+13 3.94987e+07 13726.4 PRESSAVG: 163750 3.34269e+13 -2.73279e+08 1811.3 -4.69634e+13 7.70915e+07 -1218.99 3.72944e+13 3.94995e+07 14171.1 GPRESSAVG: 163750 3.34269e+13 -2.73279e+08 1810.85 -4.69634e+13 7.70915e+07 -1223.04 3.72944e+13 3.94995e+07 14167.5 ENERGY: 163750 7178.5578 13092.8280 5824.9096 91.4067 -31453.2029 99999999.9999 0.0000 0.0000 8382.0733 99999999.9999 299.2799 99999999.9999 99999999.9999 301.3765 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163800 3.34269e+13 -2.73279e+08 2030.62 -4.69634e+13 7.70922e+07 -1336.06 3.72944e+13 3.95006e+07 13854 GPRESSURE: 163800 3.34269e+13 -2.73279e+08 2015.03 -4.69634e+13 7.70922e+07 -1351.48 3.72944e+13 3.95005e+07 13841.4 PRESSAVG: 163800 3.34269e+13 -2.73278e+08 1794.61 -4.69634e+13 7.70914e+07 -1182.2 3.72944e+13 3.94997e+07 14350.7 GPRESSAVG: 163800 3.34269e+13 -2.73278e+08 1795.26 -4.69634e+13 7.70914e+07 -1184.47 3.72944e+13 3.94997e+07 14349.2 ENERGY: 163800 7220.3040 12983.0319 5852.4722 94.4991 -31463.2049 99999999.9999 0.0000 0.0000 8358.2364 99999999.9999 298.4288 99999999.9999 99999999.9999 299.2549 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163850 3.34269e+13 -2.73279e+08 1334.58 -4.69634e+13 7.70924e+07 -1088.69 3.72944e+13 3.94993e+07 14929.7 GPRESSURE: 163850 3.34269e+13 -2.73279e+08 1298.75 -4.69634e+13 7.70925e+07 -996.881 3.72944e+13 3.94994e+07 14852.1 PRESSAVG: 163850 3.34269e+13 -2.73278e+08 1554.59 -4.69634e+13 7.70913e+07 -1330.56 3.72944e+13 3.94991e+07 14383.7 GPRESSAVG: 163850 3.34269e+13 -2.73278e+08 1556.62 -4.69634e+13 7.70913e+07 -1325.48 3.72944e+13 3.94991e+07 14382.4 ENERGY: 163850 7203.1942 13053.0860 5845.4032 88.6211 -31436.9898 99999999.9999 0.0000 0.0000 8270.6659 99999999.9999 295.3021 99999999.9999 99999999.9999 299.0188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163900 3.34269e+13 -2.73278e+08 2412.77 -4.69634e+13 7.70919e+07 -1486.2 3.72944e+13 3.95005e+07 14847.3 GPRESSURE: 163900 3.34269e+13 -2.73278e+08 2363.43 -4.69634e+13 7.7092e+07 -1409.48 3.72944e+13 3.95004e+07 14806.1 PRESSAVG: 163900 3.34269e+13 -2.73279e+08 2084.11 -4.69634e+13 7.70915e+07 -1117.95 3.72944e+13 3.94992e+07 14258.1 GPRESSAVG: 163900 3.34269e+13 -2.73279e+08 2080.12 -4.69634e+13 7.70915e+07 -1112.47 3.72944e+13 3.94992e+07 14250.7 ENERGY: 163900 7107.2401 13014.2006 5801.0673 100.7221 -31417.8051 99999999.9999 0.0000 0.0000 8415.3225 99999999.9999 300.4671 99999999.9999 99999999.9999 298.5285 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 163950 3.34269e+13 -2.73278e+08 2080.16 -4.69634e+13 7.70917e+07 -989.949 3.72944e+13 3.94982e+07 14541.1 GPRESSURE: 163950 3.34269e+13 -2.73278e+08 2114.11 -4.69634e+13 7.70916e+07 -977.142 3.72944e+13 3.94981e+07 14524.6 PRESSAVG: 163950 3.34269e+13 -2.73279e+08 1873.17 -4.69634e+13 7.70914e+07 -1358.64 3.72944e+13 3.94995e+07 14327.9 GPRESSAVG: 163950 3.34269e+13 -2.73279e+08 1875.98 -4.69634e+13 7.70914e+07 -1367.12 3.72944e+13 3.94995e+07 14328.6 ENERGY: 163950 7215.8667 12978.7995 5775.3019 94.6247 -31447.2641 99999999.9999 0.0000 0.0000 8396.1665 99999999.9999 299.7831 99999999.9999 99999999.9999 299.4287 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164000 3.34269e+13 -2.73278e+08 1545.18 -4.69634e+13 7.70902e+07 -1337.8 3.72944e+13 3.94989e+07 14348.4 GPRESSURE: 164000 3.34269e+13 -2.73278e+08 1496.8 -4.69634e+13 7.70902e+07 -1385.15 3.72944e+13 3.94988e+07 14317.6 PRESSAVG: 164000 3.34269e+13 -2.73279e+08 2065.14 -4.69634e+13 7.70917e+07 -1210.14 3.72944e+13 3.94991e+07 14336.5 GPRESSAVG: 164000 3.34269e+13 -2.73279e+08 2062.58 -4.69634e+13 7.70917e+07 -1207.85 3.72944e+13 3.94991e+07 14327.8 TIMING: 164000 CPU: 5511.61, 0.0331663/step Wall: 5511.61, 0.0331663/step, 0.801519 hours remaining, 71732 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164000 7189.0647 13091.7777 5893.7882 97.1818 -31475.1417 99999999.9999 0.0000 0.0000 8226.2543 99999999.9999 293.7164 99999999.9999 99999999.9999 298.3814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164050 3.34269e+13 -2.73279e+08 3020.12 -4.69634e+13 7.70912e+07 -1373.63 3.72944e+13 3.94981e+07 14218.7 GPRESSURE: 164050 3.34269e+13 -2.73279e+08 2964.04 -4.69634e+13 7.70912e+07 -1365.76 3.72944e+13 3.9498e+07 14214.1 PRESSAVG: 164050 3.34269e+13 -2.73279e+08 1960.35 -4.69634e+13 7.70914e+07 -1308.75 3.72944e+13 3.94996e+07 13882.7 GPRESSAVG: 164050 3.34269e+13 -2.73279e+08 1961.64 -4.69634e+13 7.70914e+07 -1310.44 3.72944e+13 3.94996e+07 13880.7 ENERGY: 164050 7185.2522 12961.7010 5836.9679 87.2784 -31448.5444 99999999.9999 0.0000 0.0000 8363.9654 99999999.9999 298.6334 99999999.9999 99999999.9999 297.6691 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164100 3.34269e+13 -2.73279e+08 2239.37 -4.69634e+13 7.70923e+07 -1448.75 3.72944e+13 3.95002e+07 14076.9 GPRESSURE: 164100 3.34269e+13 -2.73279e+08 2286.98 -4.69634e+13 7.70924e+07 -1434.23 3.72944e+13 3.95002e+07 14045.3 PRESSAVG: 164100 3.34269e+13 -2.73279e+08 2052.66 -4.69634e+13 7.70915e+07 -1367.31 3.72944e+13 3.9499e+07 14071.9 GPRESSAVG: 164100 3.34269e+13 -2.73279e+08 2054.95 -4.69634e+13 7.70915e+07 -1369.25 3.72944e+13 3.9499e+07 14071.7 ENERGY: 164100 7216.2056 13091.4093 5862.5154 84.7315 -31470.9271 99999999.9999 0.0000 0.0000 8316.0280 99999999.9999 296.9218 99999999.9999 99999999.9999 298.2625 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164150 3.34269e+13 -2.73279e+08 1792.96 -4.69634e+13 7.70921e+07 -1665.24 3.72944e+13 3.94981e+07 14602.4 GPRESSURE: 164150 3.34269e+13 -2.73279e+08 1817.62 -4.69634e+13 7.70921e+07 -1583.46 3.72944e+13 3.94981e+07 14593.1 PRESSAVG: 164150 3.34269e+13 -2.73279e+08 1925.75 -4.69634e+13 7.70916e+07 -1217.17 3.72944e+13 3.94994e+07 14610.8 GPRESSAVG: 164150 3.34269e+13 -2.73279e+08 1926.3 -4.69634e+13 7.70916e+07 -1215.66 3.72944e+13 3.94994e+07 14605.4 ENERGY: 164150 7219.7175 13029.2688 5859.1253 87.5364 -31464.8110 99999999.9999 0.0000 0.0000 8349.9383 99999999.9999 298.1325 99999999.9999 99999999.9999 297.9749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164200 3.34269e+13 -2.73279e+08 1401.61 -4.69634e+13 7.70914e+07 -1934.02 3.72944e+13 3.94992e+07 14176 GPRESSURE: 164200 3.34269e+13 -2.73279e+08 1406.92 -4.69634e+13 7.70914e+07 -2012.53 3.72944e+13 3.94991e+07 14133.5 PRESSAVG: 164200 3.34269e+13 -2.73278e+08 2062.92 -4.69634e+13 7.70912e+07 -1505.54 3.72944e+13 3.94996e+07 14287.3 GPRESSAVG: 164200 3.34269e+13 -2.73278e+08 2062.08 -4.69634e+13 7.70912e+07 -1502.69 3.72944e+13 3.94996e+07 14286.3 ENERGY: 164200 7194.3232 12987.8280 5854.2649 92.8593 -31452.7517 99999999.9999 0.0000 0.0000 8329.7571 99999999.9999 297.4120 99999999.9999 99999999.9999 297.3712 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164250 3.34269e+13 -2.73278e+08 1967.99 -4.69634e+13 7.70915e+07 -1289.77 3.72944e+13 3.94999e+07 13699 GPRESSURE: 164250 3.34269e+13 -2.73278e+08 1897.11 -4.69634e+13 7.70916e+07 -1260.61 3.72944e+13 3.94999e+07 13695.5 PRESSAVG: 164250 3.34269e+13 -2.73278e+08 2055.92 -4.69634e+13 7.70914e+07 -1361.39 3.72944e+13 3.9499e+07 14178.1 GPRESSAVG: 164250 3.34269e+13 -2.73278e+08 2051.45 -4.69634e+13 7.70914e+07 -1362.82 3.72944e+13 3.9499e+07 14169.8 ENERGY: 164250 7193.3049 13022.6112 5804.1775 95.4394 -31457.9271 99999999.9999 0.0000 0.0000 8341.5610 99999999.9999 297.8334 99999999.9999 99999999.9999 298.7651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164300 3.34269e+13 -2.73279e+08 2209.83 -4.69634e+13 7.70918e+07 -1083.66 3.72944e+13 3.94982e+07 13775.9 GPRESSURE: 164300 3.34269e+13 -2.73279e+08 2179.64 -4.69634e+13 7.70917e+07 -1037.72 3.72944e+13 3.94982e+07 13836.8 PRESSAVG: 164300 3.34269e+13 -2.73279e+08 1905.34 -4.69634e+13 7.70913e+07 -1129.27 3.72944e+13 3.94992e+07 14260.8 GPRESSAVG: 164300 3.34269e+13 -2.73279e+08 1905.95 -4.69634e+13 7.70913e+07 -1127.87 3.72944e+13 3.94992e+07 14260.6 ENERGY: 164300 7209.2102 13006.2825 5820.5217 102.4317 -31494.2316 99999999.9999 0.0000 0.0000 8382.0587 99999999.9999 299.2794 99999999.9999 99999999.9999 298.9450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164350 3.34269e+13 -2.73279e+08 2460.48 -4.69634e+13 7.70916e+07 -882.708 3.72944e+13 3.95003e+07 14578 GPRESSURE: 164350 3.34269e+13 -2.73279e+08 2423.51 -4.69634e+13 7.70916e+07 -816.105 3.72944e+13 3.95002e+07 14602.4 PRESSAVG: 164350 3.34269e+13 -2.73279e+08 1876.34 -4.69634e+13 7.70915e+07 -1159.34 3.72944e+13 3.94998e+07 14339.3 GPRESSAVG: 164350 3.34269e+13 -2.73279e+08 1874.69 -4.69634e+13 7.70915e+07 -1161.29 3.72944e+13 3.94998e+07 14339.8 ENERGY: 164350 7220.3156 13121.3201 5826.3391 92.1799 -31494.5324 99999999.9999 0.0000 0.0000 8389.3869 99999999.9999 299.5410 99999999.9999 99999999.9999 299.2183 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5550.88 LOAD: AVG 3.02607 MAX 3.1332 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.988974 LDB: TIME 5550.89 LOAD: AVG 3.02607 MAX 3.08435 PROXIES: TOTAL 469 MAXPE 14 MAXPATCH 8 Refine 0.988974 PRESSURE: 164400 3.34269e+13 -2.73279e+08 2036.44 -4.69634e+13 7.70906e+07 -761.94 3.72944e+13 3.94996e+07 15230 GPRESSURE: 164400 3.34269e+13 -2.73279e+08 2105.59 -4.69634e+13 7.70906e+07 -771.432 3.72944e+13 3.94996e+07 15197.5 PRESSAVG: 164400 3.34269e+13 -2.73279e+08 1850.8 -4.69634e+13 7.70915e+07 -918.383 3.72944e+13 3.94996e+07 14393.2 GPRESSAVG: 164400 3.34269e+13 -2.73279e+08 1851.62 -4.69634e+13 7.70915e+07 -924.389 3.72944e+13 3.94996e+07 14388.3 ENERGY: 164400 7224.1730 13024.7875 5843.3269 93.5891 -31502.4603 99999999.9999 0.0000 0.0000 8475.7587 99999999.9999 302.6249 99999999.9999 99999999.9999 301.7174 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164450 3.34269e+13 -2.73279e+08 1470.54 -4.69634e+13 7.70914e+07 -1674.31 3.72944e+13 3.95004e+07 13669.7 GPRESSURE: 164450 3.34269e+13 -2.73279e+08 1522.93 -4.69634e+13 7.70914e+07 -1690.7 3.72944e+13 3.95004e+07 13677.7 PRESSAVG: 164450 3.34269e+13 -2.73279e+08 1773.48 -4.69634e+13 7.70913e+07 -1423.18 3.72944e+13 3.94987e+07 14367.6 GPRESSAVG: 164450 3.34269e+13 -2.73279e+08 1777.58 -4.69634e+13 7.70913e+07 -1416.09 3.72944e+13 3.94987e+07 14360.8 ENERGY: 164450 7198.0639 13072.5487 5808.9165 85.9395 -31473.0649 99999999.9999 0.0000 0.0000 8439.7896 99999999.9999 301.3407 99999999.9999 99999999.9999 299.8229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164500 3.34269e+13 -2.73278e+08 1575.98 -4.69634e+13 7.7091e+07 -1445.68 3.72944e+13 3.94981e+07 14065.5 GPRESSURE: 164500 3.34269e+13 -2.73278e+08 1617.87 -4.69634e+13 7.7091e+07 -1420.84 3.72944e+13 3.94982e+07 14005.6 PRESSAVG: 164500 3.34269e+13 -2.73279e+08 1974.57 -4.69634e+13 7.70912e+07 -1457.69 3.72944e+13 3.94997e+07 14227.3 GPRESSAVG: 164500 3.34269e+13 -2.73279e+08 1974.41 -4.69634e+13 7.70912e+07 -1461.26 3.72944e+13 3.94997e+07 14230 TIMING: 164500 CPU: 5528.24, 0.0332714/step Wall: 5528.24, 0.0332714/step, 0.799439 hours remaining, 71604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164500 7225.9692 13001.8732 5848.6167 92.2809 -31473.6504 99999999.9999 0.0000 0.0000 8394.7779 99999999.9999 299.7335 99999999.9999 99999999.9999 299.8752 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164550 3.34269e+13 -2.73279e+08 1401.17 -4.69634e+13 7.70919e+07 -1026.07 3.72944e+13 3.94986e+07 14305.4 GPRESSURE: 164550 3.34269e+13 -2.73279e+08 1381.92 -4.69634e+13 7.70919e+07 -1067.45 3.72944e+13 3.94987e+07 14310.5 PRESSAVG: 164550 3.34269e+13 -2.73278e+08 1642.43 -4.69634e+13 7.70911e+07 -1111.23 3.72944e+13 3.94995e+07 14462.4 GPRESSAVG: 164550 3.34269e+13 -2.73278e+08 1639.16 -4.69634e+13 7.70911e+07 -1110.01 3.72944e+13 3.94995e+07 14456.5 ENERGY: 164550 7231.9621 13083.4556 5870.0353 94.2813 -31497.7535 99999999.9999 0.0000 0.0000 8296.1878 99999999.9999 296.2134 99999999.9999 99999999.9999 299.6556 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164600 3.34269e+13 -2.73278e+08 2775.92 -4.69634e+13 7.70912e+07 -1500.08 3.72944e+13 3.94987e+07 13601.7 GPRESSURE: 164600 3.34269e+13 -2.73278e+08 2787.81 -4.69634e+13 7.70911e+07 -1572.09 3.72944e+13 3.94987e+07 13630.5 PRESSAVG: 164600 3.34269e+13 -2.73279e+08 1885.61 -4.69634e+13 7.70913e+07 -1249.1 3.72944e+13 3.9499e+07 13872 GPRESSAVG: 164600 3.34269e+13 -2.73279e+08 1891.73 -4.69634e+13 7.70913e+07 -1253.62 3.72944e+13 3.9499e+07 13868.6 ENERGY: 164600 7225.4132 12933.0880 5847.4013 98.1627 -31465.3218 99999999.9999 0.0000 0.0000 8284.7129 99999999.9999 295.8037 99999999.9999 99999999.9999 297.5431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164650 3.34269e+13 -2.73279e+08 2161.93 -4.69634e+13 7.70912e+07 -1142.28 3.72944e+13 3.94991e+07 14164.2 GPRESSURE: 164650 3.34269e+13 -2.73279e+08 2156.31 -4.69634e+13 7.70913e+07 -1194.83 3.72944e+13 3.94992e+07 14084.1 PRESSAVG: 164650 3.34269e+13 -2.73278e+08 2346.86 -4.69634e+13 7.70916e+07 -1266.87 3.72944e+13 3.94994e+07 14483.2 GPRESSAVG: 164650 3.34269e+13 -2.73278e+08 2346.39 -4.69634e+13 7.70916e+07 -1265.97 3.72944e+13 3.94994e+07 14478 ENERGY: 164650 7202.9155 12999.5787 5808.3702 98.2104 -31468.3593 99999999.9999 0.0000 0.0000 8304.9373 99999999.9999 296.5258 99999999.9999 99999999.9999 296.5629 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164700 3.34269e+13 -2.7328e+08 2233.82 -4.69634e+13 7.70911e+07 -1623.01 3.72944e+13 3.95e+07 13733.7 GPRESSURE: 164700 3.34269e+13 -2.7328e+08 2203.14 -4.69634e+13 7.70912e+07 -1564.23 3.72944e+13 3.95e+07 13774.9 PRESSAVG: 164700 3.34269e+13 -2.73279e+08 1595.18 -4.69634e+13 7.70916e+07 -1138.44 3.72944e+13 3.94997e+07 14338.5 GPRESSAVG: 164700 3.34269e+13 -2.73279e+08 1590.59 -4.69634e+13 7.70916e+07 -1141.01 3.72944e+13 3.94997e+07 14336.4 ENERGY: 164700 7199.2531 12949.0682 5814.2926 86.2316 -31501.2798 99999999.9999 0.0000 0.0000 8357.2778 99999999.9999 298.3946 99999999.9999 99999999.9999 297.1528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164750 3.34269e+13 -2.73278e+08 2131.33 -4.69634e+13 7.70918e+07 -1613.95 3.72944e+13 3.94982e+07 15317.1 GPRESSURE: 164750 3.34269e+13 -2.73278e+08 2145.88 -4.69634e+13 7.70917e+07 -1520.33 3.72944e+13 3.94982e+07 15328.2 PRESSAVG: 164750 3.34269e+13 -2.73279e+08 2300.41 -4.69634e+13 7.70917e+07 -1282.09 3.72944e+13 3.94988e+07 13989.1 GPRESSAVG: 164750 3.34269e+13 -2.73279e+08 2304.15 -4.69634e+13 7.70917e+07 -1274.56 3.72944e+13 3.94988e+07 13984.5 ENERGY: 164750 7152.6124 12988.5907 5821.8467 85.1848 -31479.2607 99999999.9999 0.0000 0.0000 8369.0191 99999999.9999 298.8138 99999999.9999 99999999.9999 297.3317 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164800 3.34269e+13 -2.73278e+08 1923.37 -4.69634e+13 7.70913e+07 -1178.75 3.72944e+13 3.94983e+07 14424.7 GPRESSURE: 164800 3.34269e+13 -2.73278e+08 1917.17 -4.69634e+13 7.70914e+07 -1155.12 3.72944e+13 3.94983e+07 14408.1 PRESSAVG: 164800 3.34269e+13 -2.73279e+08 1869.91 -4.69634e+13 7.70914e+07 -1301.84 3.72944e+13 3.94991e+07 14168.1 GPRESSAVG: 164800 3.34269e+13 -2.73279e+08 1865.25 -4.69634e+13 7.70914e+07 -1303.79 3.72944e+13 3.94991e+07 14162 ENERGY: 164800 7194.6670 12967.9328 5819.4085 86.6619 -31452.4662 99999999.9999 0.0000 0.0000 8398.6064 99999999.9999 299.8702 99999999.9999 99999999.9999 297.6620 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164850 3.34269e+13 -2.73278e+08 1925.5 -4.69634e+13 7.7092e+07 -1577.09 3.72944e+13 3.94991e+07 14334.8 GPRESSURE: 164850 3.34269e+13 -2.73278e+08 1996.2 -4.69634e+13 7.7092e+07 -1536.56 3.72944e+13 3.94991e+07 14380.5 PRESSAVG: 164850 3.34269e+13 -2.73279e+08 1961.59 -4.69634e+13 7.70914e+07 -1297.09 3.72944e+13 3.94994e+07 14527.3 GPRESSAVG: 164850 3.34269e+13 -2.73279e+08 1963.66 -4.69634e+13 7.70914e+07 -1295.32 3.72944e+13 3.94994e+07 14526.8 ENERGY: 164850 7210.2723 12956.6716 5843.9923 90.8103 -31427.0181 99999999.9999 0.0000 0.0000 8242.1779 99999999.9999 294.2850 99999999.9999 99999999.9999 296.6070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164900 3.34269e+13 -2.73278e+08 1677.56 -4.69634e+13 7.7092e+07 -1288.86 3.72944e+13 3.95006e+07 13805 GPRESSURE: 164900 3.34269e+13 -2.73278e+08 1690.25 -4.69634e+13 7.70919e+07 -1264.7 3.72944e+13 3.95008e+07 13867.1 PRESSAVG: 164900 3.34269e+13 -2.73279e+08 1858.17 -4.69634e+13 7.70912e+07 -1190.48 3.72944e+13 3.94997e+07 14037.7 GPRESSAVG: 164900 3.34269e+13 -2.73279e+08 1858.67 -4.69634e+13 7.70912e+07 -1191 3.72944e+13 3.94997e+07 14033 ENERGY: 164900 7163.3565 12948.5500 5805.6036 81.5888 -31453.3844 99999999.9999 0.0000 0.0000 8352.2708 99999999.9999 298.2158 99999999.9999 99999999.9999 296.7795 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 164950 3.34269e+13 -2.73279e+08 1901 -4.69634e+13 7.70917e+07 -1510.28 3.72944e+13 3.95001e+07 13988.3 GPRESSURE: 164950 3.34269e+13 -2.73279e+08 1844.14 -4.69634e+13 7.70918e+07 -1510.42 3.72944e+13 3.95002e+07 13903.3 PRESSAVG: 164950 3.34269e+13 -2.73279e+08 2166.47 -4.69634e+13 7.70917e+07 -1345.02 3.72944e+13 3.94991e+07 14440.5 GPRESSAVG: 164950 3.34269e+13 -2.73279e+08 2164.36 -4.69634e+13 7.70917e+07 -1350.26 3.72944e+13 3.94991e+07 14436.4 ENERGY: 164950 7219.1364 12966.4093 5835.4240 83.0793 -31478.8888 99999999.9999 0.0000 0.0000 8426.3560 99999999.9999 300.8610 99999999.9999 99999999.9999 297.4540 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165000 3.34269e+13 -2.73278e+08 1821.17 -4.69634e+13 7.70916e+07 -1597.98 3.72944e+13 3.94986e+07 13978.9 GPRESSURE: 165000 3.34269e+13 -2.73278e+08 1829.16 -4.69634e+13 7.70916e+07 -1562.84 3.72944e+13 3.94986e+07 13998.3 PRESSAVG: 165000 3.34269e+13 -2.73279e+08 1623.55 -4.69634e+13 7.70913e+07 -1348.84 3.72944e+13 3.94994e+07 14131.9 GPRESSAVG: 165000 3.34269e+13 -2.73279e+08 1624.1 -4.69634e+13 7.70913e+07 -1345.84 3.72944e+13 3.94994e+07 14127.8 TIMING: 165000 CPU: 5544.87, 0.0332464/step Wall: 5544.87, 0.0332464/step, 0.79422 hours remaining, 71744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 165000 7219.3915 12985.9815 5773.8247 87.1214 -31467.2128 99999999.9999 0.0000 0.0000 8351.6610 99999999.9999 298.1941 99999999.9999 99999999.9999 298.6835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165050 3.34269e+13 -2.73279e+08 2574.59 -4.69634e+13 7.70916e+07 -1255.6 3.72944e+13 3.94987e+07 13702.5 GPRESSURE: 165050 3.34269e+13 -2.73279e+08 2584.86 -4.69634e+13 7.70916e+07 -1181.98 3.72944e+13 3.94986e+07 13722.2 PRESSAVG: 165050 3.34269e+13 -2.73279e+08 2089.84 -4.69634e+13 7.70916e+07 -1328.37 3.72944e+13 3.94991e+07 14380.9 GPRESSAVG: 165050 3.34269e+13 -2.73279e+08 2091.04 -4.69634e+13 7.70916e+07 -1324.2 3.72944e+13 3.94991e+07 14376.8 ENERGY: 165050 7209.4298 12955.0330 5792.1843 83.9005 -31468.7798 99999999.9999 0.0000 0.0000 8420.3718 99999999.9999 300.6474 99999999.9999 99999999.9999 299.3227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165100 3.34269e+13 -2.73279e+08 1267.35 -4.69634e+13 7.70914e+07 -585.33 3.72944e+13 3.94985e+07 14421.3 GPRESSURE: 165100 3.34269e+13 -2.73279e+08 1193.63 -4.69634e+13 7.70914e+07 -563.615 3.72944e+13 3.94985e+07 14473.3 PRESSAVG: 165100 3.34269e+13 -2.73279e+08 1952.66 -4.69634e+13 7.70913e+07 -1198.41 3.72944e+13 3.94995e+07 14177.2 GPRESSAVG: 165100 3.34269e+13 -2.73279e+08 1952.88 -4.69634e+13 7.70913e+07 -1202.96 3.72944e+13 3.94995e+07 14172.7 ENERGY: 165100 7205.3324 13076.3521 5808.0015 99.9922 -31445.4622 99999999.9999 0.0000 0.0000 8319.9624 99999999.9999 297.0623 99999999.9999 99999999.9999 298.4257 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165150 3.34269e+13 -2.73279e+08 1586 -4.69634e+13 7.70914e+07 -1563.13 3.72944e+13 3.94987e+07 14382.3 GPRESSURE: 165150 3.34269e+13 -2.73279e+08 1600.86 -4.69634e+13 7.70914e+07 -1552.54 3.72944e+13 3.94987e+07 14352.5 PRESSAVG: 165150 3.34269e+13 -2.73279e+08 2087 -4.69634e+13 7.70912e+07 -1291.14 3.72944e+13 3.94996e+07 14474.4 GPRESSAVG: 165150 3.34269e+13 -2.73279e+08 2083.12 -4.69634e+13 7.70912e+07 -1288.95 3.72944e+13 3.94996e+07 14471.5 ENERGY: 165150 7182.7033 12907.9958 5847.7689 91.3777 -31471.3790 99999999.9999 0.0000 0.0000 8478.3063 99999999.9999 302.7159 99999999.9999 99999999.9999 298.9668 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165200 3.34269e+13 -2.73278e+08 2296.44 -4.69634e+13 7.70925e+07 -1113.43 3.72944e+13 3.94985e+07 14672.5 GPRESSURE: 165200 3.34269e+13 -2.73278e+08 2315.37 -4.69634e+13 7.70925e+07 -1113.59 3.72944e+13 3.94985e+07 14711 PRESSAVG: 165200 3.34269e+13 -2.73279e+08 1956.05 -4.69634e+13 7.70917e+07 -1052.36 3.72944e+13 3.94992e+07 14128.3 GPRESSAVG: 165200 3.34269e+13 -2.73279e+08 1957.42 -4.69634e+13 7.70917e+07 -1056.87 3.72944e+13 3.94992e+07 14122.8 ENERGY: 165200 7146.6520 13053.1907 5825.8274 91.1388 -31461.3192 99999999.9999 0.0000 0.0000 8372.7557 99999999.9999 298.9472 99999999.9999 99999999.9999 298.6059 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165250 3.34269e+13 -2.73278e+08 1888.87 -4.69634e+13 7.70911e+07 -878.23 3.72944e+13 3.94995e+07 14094.5 GPRESSURE: 165250 3.34269e+13 -2.73278e+08 1864.96 -4.69634e+13 7.70911e+07 -862.284 3.72944e+13 3.94994e+07 14064.9 PRESSAVG: 165250 3.34269e+13 -2.73278e+08 2074.77 -4.69634e+13 7.70918e+07 -1211.77 3.72944e+13 3.94993e+07 14074.5 GPRESSAVG: 165250 3.34269e+13 -2.73278e+08 2073.11 -4.69634e+13 7.70918e+07 -1210.11 3.72944e+13 3.94993e+07 14072 ENERGY: 165250 7225.3482 13052.4220 5811.8448 81.7836 -31451.6148 99999999.9999 0.0000 0.0000 8344.1244 99999999.9999 297.9250 99999999.9999 99999999.9999 298.9789 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165300 3.34269e+13 -2.73279e+08 1435.23 -4.69634e+13 7.70908e+07 -1595.18 3.72944e+13 3.94979e+07 14920.1 GPRESSURE: 165300 3.34269e+13 -2.73279e+08 1424.29 -4.69634e+13 7.70907e+07 -1562.06 3.72944e+13 3.94979e+07 15001.8 PRESSAVG: 165300 3.34269e+13 -2.73278e+08 1705.24 -4.69634e+13 7.70912e+07 -1225.43 3.72944e+13 3.94994e+07 14573.2 GPRESSAVG: 165300 3.34269e+13 -2.73278e+08 1709.5 -4.69634e+13 7.70912e+07 -1223.79 3.72944e+13 3.94994e+07 14573.4 ENERGY: 165300 7158.2242 13057.8339 5784.1684 78.3218 -31477.8885 99999999.9999 0.0000 0.0000 8426.0885 99999999.9999 300.8515 99999999.9999 99999999.9999 299.1233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165350 3.34269e+13 -2.73278e+08 1745.94 -4.69634e+13 7.70918e+07 -1219.87 3.72944e+13 3.95009e+07 13879.5 GPRESSURE: 165350 3.34269e+13 -2.73278e+08 1677.78 -4.69634e+13 7.70918e+07 -1265.42 3.72944e+13 3.9501e+07 13839.3 PRESSAVG: 165350 3.34269e+13 -2.73278e+08 1754.55 -4.69634e+13 7.70914e+07 -1438.74 3.72944e+13 3.94992e+07 14104.7 GPRESSAVG: 165350 3.34269e+13 -2.73278e+08 1752.39 -4.69634e+13 7.70914e+07 -1442.88 3.72944e+13 3.94992e+07 14098.8 ENERGY: 165350 7147.6230 13026.6033 5812.4154 88.4802 -31485.3940 99999999.9999 0.0000 0.0000 8414.1440 99999999.9999 300.4250 99999999.9999 99999999.9999 298.5420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165400 3.34269e+13 -2.73279e+08 1788.39 -4.69634e+13 7.70913e+07 -806.077 3.72944e+13 3.94994e+07 14449.6 GPRESSURE: 165400 3.34269e+13 -2.73279e+08 1832.58 -4.69634e+13 7.70913e+07 -758.508 3.72944e+13 3.94993e+07 14427.9 PRESSAVG: 165400 3.34269e+13 -2.73279e+08 2032.66 -4.69634e+13 7.70916e+07 -1295.76 3.72944e+13 3.94993e+07 14327 GPRESSAVG: 165400 3.34269e+13 -2.73279e+08 2032.89 -4.69634e+13 7.70916e+07 -1293.43 3.72944e+13 3.94993e+07 14324.1 ENERGY: 165400 7143.6080 13059.2310 5812.7640 88.0872 -31472.0565 99999999.9999 0.0000 0.0000 8324.7648 99999999.9999 297.2337 99999999.9999 99999999.9999 297.8750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165450 3.34269e+13 -2.73279e+08 1440.51 -4.69634e+13 7.70914e+07 -752.405 3.72944e+13 3.94987e+07 14468.6 GPRESSURE: 165450 3.34269e+13 -2.73279e+08 1441.54 -4.69634e+13 7.70914e+07 -727.282 3.72944e+13 3.94986e+07 14474.6 PRESSAVG: 165450 3.34269e+13 -2.73279e+08 2005.76 -4.69634e+13 7.70916e+07 -1049.11 3.72944e+13 3.94992e+07 14325.5 GPRESSAVG: 165450 3.34269e+13 -2.73279e+08 2005.78 -4.69634e+13 7.70916e+07 -1048.47 3.72944e+13 3.94991e+07 14320.1 ENERGY: 165450 7165.5045 13069.5957 5811.1282 94.6186 -31460.1266 99999999.9999 0.0000 0.0000 8256.5261 99999999.9999 294.7973 99999999.9999 99999999.9999 297.2639 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165500 3.34269e+13 -2.7328e+08 1828.13 -4.69634e+13 7.70915e+07 -857.009 3.72944e+13 3.94985e+07 14160.3 GPRESSURE: 165500 3.34269e+13 -2.7328e+08 1826.14 -4.69634e+13 7.70916e+07 -782.039 3.72944e+13 3.94985e+07 14059.7 PRESSAVG: 165500 3.34269e+13 -2.73279e+08 1698.73 -4.69634e+13 7.70914e+07 -1176.97 3.72944e+13 3.94995e+07 14161.2 GPRESSAVG: 165500 3.34269e+13 -2.73279e+08 1700.87 -4.69634e+13 7.70914e+07 -1176.27 3.72944e+13 3.94995e+07 14156.9 TIMING: 165500 CPU: 5561.52, 0.0332985/step Wall: 5561.52, 0.0332985/step, 0.790839 hours remaining, 71642 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 165500 7225.6820 12993.5888 5824.6128 84.5869 -31486.1513 99999999.9999 0.0000 0.0000 8251.3318 99999999.9999 294.6118 99999999.9999 99999999.9999 296.2695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165550 3.34269e+13 -2.73279e+08 1475.47 -4.69634e+13 7.70917e+07 -1352.34 3.72944e+13 3.9499e+07 14479 GPRESSURE: 165550 3.34269e+13 -2.73279e+08 1495.69 -4.69634e+13 7.70917e+07 -1338.82 3.72944e+13 3.9499e+07 14429.1 PRESSAVG: 165550 3.34269e+13 -2.73279e+08 1805.92 -4.69634e+13 7.70914e+07 -1534.26 3.72944e+13 3.94995e+07 13791.4 GPRESSAVG: 165550 3.34269e+13 -2.73279e+08 1801.8 -4.69634e+13 7.70914e+07 -1532.84 3.72944e+13 3.94995e+07 13790.1 ENERGY: 165550 7156.8472 12941.1572 5789.1419 97.8225 -31503.3206 99999999.9999 0.0000 0.0000 8423.5766 99999999.9999 300.7618 99999999.9999 99999999.9999 295.7489 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165600 3.34269e+13 -2.73279e+08 2492.47 -4.69634e+13 7.70916e+07 -374.893 3.72944e+13 3.94991e+07 14863.4 GPRESSURE: 165600 3.34269e+13 -2.73279e+08 2561.14 -4.69634e+13 7.70916e+07 -356.439 3.72944e+13 3.94992e+07 14837.3 PRESSAVG: 165600 3.34269e+13 -2.73279e+08 1683.19 -4.69634e+13 7.70918e+07 -1137.98 3.72944e+13 3.94998e+07 14612.1 GPRESSAVG: 165600 3.34269e+13 -2.73279e+08 1684.78 -4.69634e+13 7.70918e+07 -1138.64 3.72944e+13 3.94998e+07 14607.7 ENERGY: 165600 7275.1759 13012.5528 5820.2933 99.2783 -31503.5076 99999999.9999 0.0000 0.0000 8289.3815 99999999.9999 295.9704 99999999.9999 99999999.9999 296.8804 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165650 3.34269e+13 -2.73278e+08 2097.55 -4.69634e+13 7.70914e+07 -1160.4 3.72944e+13 3.9499e+07 14202.8 GPRESSURE: 165650 3.34269e+13 -2.73278e+08 2123.32 -4.69634e+13 7.70913e+07 -1219.84 3.72944e+13 3.9499e+07 14287.9 PRESSAVG: 165650 3.34269e+13 -2.73279e+08 1900.94 -4.69634e+13 7.70916e+07 -1167.91 3.72944e+13 3.94989e+07 14275 GPRESSAVG: 165650 3.34269e+13 -2.73279e+08 1900.77 -4.69634e+13 7.70916e+07 -1164.94 3.72944e+13 3.94989e+07 14277 ENERGY: 165650 7235.3847 13002.1642 5771.0377 87.2106 -31476.1525 99999999.9999 0.0000 0.0000 8348.6811 99999999.9999 298.0877 99999999.9999 99999999.9999 298.5310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165700 3.34269e+13 -2.73279e+08 1551.94 -4.69634e+13 7.70911e+07 -1323.05 3.72944e+13 3.94992e+07 13834.7 GPRESSURE: 165700 3.34269e+13 -2.73279e+08 1633.7 -4.69634e+13 7.70911e+07 -1314.79 3.72944e+13 3.94992e+07 13817.7 PRESSAVG: 165700 3.34269e+13 -2.73278e+08 2000.65 -4.69634e+13 7.70916e+07 -1189.37 3.72944e+13 3.94993e+07 14171.3 GPRESSAVG: 165700 3.34269e+13 -2.73278e+08 1996.78 -4.69634e+13 7.70916e+07 -1191.4 3.72944e+13 3.94993e+07 14165.6 ENERGY: 165700 7239.2339 12964.2901 5795.0156 90.7926 -31475.5833 99999999.9999 0.0000 0.0000 8308.0661 99999999.9999 296.6375 99999999.9999 99999999.9999 298.0610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165750 3.34269e+13 -2.73279e+08 2241.54 -4.69634e+13 7.70909e+07 -1373.81 3.72944e+13 3.94984e+07 14338.1 GPRESSURE: 165750 3.34269e+13 -2.73279e+08 2255.17 -4.69634e+13 7.70909e+07 -1402.31 3.72944e+13 3.94985e+07 14372.1 PRESSAVG: 165750 3.34269e+13 -2.73279e+08 1907.77 -4.69634e+13 7.70913e+07 -1338.31 3.72944e+13 3.94993e+07 14065.1 GPRESSAVG: 165750 3.34269e+13 -2.73279e+08 1908.41 -4.69634e+13 7.70913e+07 -1335.33 3.72944e+13 3.94993e+07 14059.4 ENERGY: 165750 7182.5749 12974.8077 5784.5736 84.0793 -31472.0754 99999999.9999 0.0000 0.0000 8275.4016 99999999.9999 295.4712 99999999.9999 99999999.9999 297.8217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165800 3.34269e+13 -2.73279e+08 2489.52 -4.69634e+13 7.70912e+07 -1342.02 3.72944e+13 3.95006e+07 14550.6 GPRESSURE: 165800 3.34269e+13 -2.73279e+08 2528.65 -4.69634e+13 7.70912e+07 -1389.99 3.72944e+13 3.95006e+07 14565.6 PRESSAVG: 165800 3.34269e+13 -2.73279e+08 2172.64 -4.69634e+13 7.70913e+07 -1365.11 3.72944e+13 3.94991e+07 14462.3 GPRESSAVG: 165800 3.34269e+13 -2.73279e+08 2175.6 -4.69634e+13 7.70913e+07 -1365.25 3.72944e+13 3.94991e+07 14457.8 ENERGY: 165800 7169.8860 13066.7607 5770.9481 95.4951 -31472.0199 99999999.9999 0.0000 0.0000 8299.6836 99999999.9999 296.3382 99999999.9999 99999999.9999 297.0295 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165850 3.34269e+13 -2.73279e+08 1778.82 -4.69634e+13 7.70913e+07 -513.639 3.72944e+13 3.94979e+07 14589.9 GPRESSURE: 165850 3.34269e+13 -2.73279e+08 1744.46 -4.69634e+13 7.70913e+07 -462.719 3.72944e+13 3.94979e+07 14605.6 PRESSAVG: 165850 3.34269e+13 -2.73279e+08 1803.82 -4.69634e+13 7.70915e+07 -1268.83 3.72944e+13 3.94993e+07 14459.3 GPRESSAVG: 165850 3.34269e+13 -2.73279e+08 1801.3 -4.69634e+13 7.70915e+07 -1269.5 3.72944e+13 3.94993e+07 14456.8 ENERGY: 165850 7189.1389 13009.3907 5778.0044 87.6625 -31441.6888 99999999.9999 0.0000 0.0000 8382.7650 99999999.9999 299.3046 99999999.9999 99999999.9999 297.6125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165900 3.34269e+13 -2.73278e+08 1573.15 -4.69634e+13 7.70906e+07 -1304.24 3.72944e+13 3.95e+07 14583 GPRESSURE: 165900 3.34269e+13 -2.73278e+08 1669.1 -4.69634e+13 7.70906e+07 -1309.38 3.72944e+13 3.95e+07 14514.8 PRESSAVG: 165900 3.34269e+13 -2.73279e+08 1946.05 -4.69634e+13 7.70919e+07 -969.258 3.72944e+13 3.94994e+07 14459 GPRESSAVG: 165900 3.34269e+13 -2.73279e+08 1945.35 -4.69634e+13 7.70919e+07 -970.895 3.72944e+13 3.94994e+07 14454.1 ENERGY: 165900 7235.5008 12955.8055 5784.1663 87.5717 -31465.6104 99999999.9999 0.0000 0.0000 8365.3526 99999999.9999 298.6829 99999999.9999 99999999.9999 296.9365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 165950 3.34269e+13 -2.73279e+08 2352.07 -4.69634e+13 7.70907e+07 -1231.61 3.72944e+13 3.94981e+07 14414 GPRESSURE: 165950 3.34269e+13 -2.73279e+08 2404.73 -4.69634e+13 7.70907e+07 -1267.83 3.72944e+13 3.94982e+07 14433.3 PRESSAVG: 165950 3.34269e+13 -2.73279e+08 1921.2 -4.69634e+13 7.7091e+07 -1519.9 3.72944e+13 3.94996e+07 14474.8 GPRESSAVG: 165950 3.34269e+13 -2.73279e+08 1923.01 -4.69634e+13 7.7091e+07 -1518.71 3.72944e+13 3.94996e+07 14469.4 ENERGY: 165950 7254.2936 12990.9362 5797.8554 92.6846 -31467.9244 99999999.9999 0.0000 0.0000 8327.1672 99999999.9999 297.3195 99999999.9999 99999999.9999 297.8619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166000 3.34269e+13 -2.73278e+08 1077.97 -4.69634e+13 7.70922e+07 -1035.31 3.72944e+13 3.95007e+07 13624.2 GPRESSURE: 166000 3.34269e+13 -2.73278e+08 1011.52 -4.69634e+13 7.70922e+07 -1080.21 3.72944e+13 3.95007e+07 13645.9 PRESSAVG: 166000 3.34269e+13 -2.73278e+08 1974.51 -4.69634e+13 7.70913e+07 -1144.45 3.72944e+13 3.94992e+07 14253.9 GPRESSAVG: 166000 3.34269e+13 -2.73278e+08 1967.38 -4.69634e+13 7.70913e+07 -1146.57 3.72944e+13 3.94992e+07 14252.9 TIMING: 166000 CPU: 5578.19, 0.0333463/step Wall: 5578.19, 0.0333463/step, 0.787344 hours remaining, 71842 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166000 7146.1953 13080.3206 5819.7229 77.2524 -31486.9585 99999999.9999 0.0000 0.0000 8392.6648 99999999.9999 299.6581 99999999.9999 99999999.9999 299.0685 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 PRESSURE: 166050 3.34269e+13 -2.73279e+08 1617.34 -4.69634e+13 7.70915e+07 -1187.39 3.72944e+13 3.95009e+07 14283.7 GPRESSURE: 166050 3.34269e+13 -2.73279e+08 1610.15 -4.69634e+13 7.70914e+07 -1219.21 3.72944e+13 3.95009e+07 14299.7 PRESSAVG: 166050 3.34269e+13 -2.73279e+08 1963.31 -4.69634e+13 7.70916e+07 -1224.96 3.72944e+13 3.94996e+07 14139.1 GPRESSAVG: 166050 3.34269e+13 -2.73279e+08 1967.63 -4.69634e+13 7.70916e+07 -1221.72 3.72944e+13 3.94996e+07 14139.1 ENERGY: 166050 7185.1771 13043.1695 5849.5123 93.4336 -31476.4541 99999999.9999 0.0000 0.0000 8361.1691 99999999.9999 298.5335 99999999.9999 99999999.9999 299.4923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166100 3.34269e+13 -2.73279e+08 1069.93 -4.69634e+13 7.70913e+07 -543.381 3.72944e+13 3.95001e+07 13927.4 GPRESSURE: 166100 3.34269e+13 -2.73279e+08 1086.53 -4.69634e+13 7.70914e+07 -568.777 3.72944e+13 3.95002e+07 13922.9 PRESSAVG: 166100 3.34269e+13 -2.73279e+08 1628.07 -4.69634e+13 7.70914e+07 -1176 3.72944e+13 3.94995e+07 14305.9 GPRESSAVG: 166100 3.34269e+13 -2.73279e+08 1626.82 -4.69634e+13 7.70914e+07 -1175.62 3.72944e+13 3.94995e+07 14298.4 ENERGY: 166100 7232.5959 12994.2338 5811.0945 89.5602 -31499.8399 99999999.9999 0.0000 0.0000 8420.0945 99999999.9999 300.6375 99999999.9999 99999999.9999 300.2536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166150 3.34269e+13 -2.73279e+08 1523.54 -4.69634e+13 7.70907e+07 -1751.76 3.72944e+13 3.94993e+07 14584.9 GPRESSURE: 166150 3.34269e+13 -2.73279e+08 1579.48 -4.69634e+13 7.70907e+07 -1775.27 3.72944e+13 3.94994e+07 14641.1 PRESSAVG: 166150 3.34269e+13 -2.73279e+08 2218.16 -4.69634e+13 7.70913e+07 -1108.27 3.72944e+13 3.94997e+07 14446.1 GPRESSAVG: 166150 3.34269e+13 -2.73279e+08 2216.16 -4.69634e+13 7.70913e+07 -1107.89 3.72944e+13 3.94997e+07 14444.5 ENERGY: 166150 7264.3994 13065.9499 5802.5852 85.3534 -31493.9769 99999999.9999 0.0000 0.0000 8411.9625 99999999.9999 300.3471 99999999.9999 99999999.9999 299.3554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166200 3.34269e+13 -2.73278e+08 2225.78 -4.69634e+13 7.70907e+07 -1207.35 3.72944e+13 3.94989e+07 13849 GPRESSURE: 166200 3.34269e+13 -2.73278e+08 2168.23 -4.69634e+13 7.70908e+07 -1245.81 3.72944e+13 3.94989e+07 13797 PRESSAVG: 166200 3.34269e+13 -2.73279e+08 1629.16 -4.69634e+13 7.70915e+07 -1341.83 3.72944e+13 3.94992e+07 14345.1 GPRESSAVG: 166200 3.34269e+13 -2.73279e+08 1633.81 -4.69634e+13 7.70914e+07 -1345.82 3.72944e+13 3.94992e+07 14340.6 ENERGY: 166200 7260.4078 13078.6406 5788.7794 85.7583 -31449.6713 99999999.9999 0.0000 0.0000 8376.0001 99999999.9999 299.0631 99999999.9999 99999999.9999 300.4760 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166250 3.34269e+13 -2.73279e+08 1886.3 -4.69634e+13 7.70915e+07 -875.958 3.72944e+13 3.95003e+07 14723.9 GPRESSURE: 166250 3.34269e+13 -2.73279e+08 1886.82 -4.69634e+13 7.70915e+07 -894.558 3.72944e+13 3.95003e+07 14761.9 PRESSAVG: 166250 3.34269e+13 -2.73279e+08 2020.75 -4.69634e+13 7.70914e+07 -1185.5 3.72944e+13 3.94991e+07 14337.4 GPRESSAVG: 166250 3.34269e+13 -2.73279e+08 2020.87 -4.69634e+13 7.70913e+07 -1183.55 3.72944e+13 3.94991e+07 14333.7 ENERGY: 166250 7219.8121 13075.3079 5834.0223 90.2761 -31478.5147 99999999.9999 0.0000 0.0000 8409.6944 99999999.9999 300.2661 99999999.9999 99999999.9999 301.1980 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166300 3.34269e+13 -2.73279e+08 2054.87 -4.69634e+13 7.70911e+07 -439.36 3.72944e+13 3.9499e+07 13092.2 GPRESSURE: 166300 3.34269e+13 -2.73279e+08 2062.92 -4.69634e+13 7.70911e+07 -446.585 3.72944e+13 3.94991e+07 13124.3 PRESSAVG: 166300 3.34269e+13 -2.73278e+08 1959.57 -4.69634e+13 7.70912e+07 -1219.33 3.72944e+13 3.94996e+07 14046.5 GPRESSAVG: 166300 3.34269e+13 -2.73278e+08 1961.36 -4.69634e+13 7.70912e+07 -1217.08 3.72944e+13 3.94996e+07 14046.2 ENERGY: 166300 7211.1350 12944.5078 5855.4141 90.8018 -31464.5454 99999999.9999 0.0000 0.0000 8454.0595 99999999.9999 301.8502 99999999.9999 99999999.9999 302.0136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166350 3.34269e+13 -2.73279e+08 1029.88 -4.69634e+13 7.70917e+07 -2316.38 3.72944e+13 3.94983e+07 14469 GPRESSURE: 166350 3.34269e+13 -2.73279e+08 1066.09 -4.69634e+13 7.70917e+07 -2333.21 3.72944e+13 3.94982e+07 14502.9 PRESSAVG: 166350 3.34269e+13 -2.73279e+08 1927.71 -4.69634e+13 7.70916e+07 -1561.86 3.72944e+13 3.94992e+07 14572.8 GPRESSAVG: 166350 3.34269e+13 -2.73279e+08 1926.34 -4.69634e+13 7.70916e+07 -1561.36 3.72944e+13 3.94992e+07 14565.9 ENERGY: 166350 7182.9347 13027.2439 5848.1195 91.4146 -31474.7714 99999999.9999 0.0000 0.0000 8397.7845 99999999.9999 299.8409 99999999.9999 99999999.9999 299.9063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166400 3.34269e+13 -2.73278e+08 1670.27 -4.69634e+13 7.70912e+07 -1644.79 3.72944e+13 3.94975e+07 14725.4 GPRESSURE: 166400 3.34269e+13 -2.73278e+08 1705.48 -4.69634e+13 7.70912e+07 -1623.26 3.72944e+13 3.94976e+07 14767.4 PRESSAVG: 166400 3.34269e+13 -2.73279e+08 1913.3 -4.69634e+13 7.70915e+07 -1118.42 3.72944e+13 3.94994e+07 14166.5 GPRESSAVG: 166400 3.34269e+13 -2.73279e+08 1913.98 -4.69634e+13 7.70915e+07 -1117.43 3.72944e+13 3.94994e+07 14168 ENERGY: 166400 7186.7538 13007.3471 5842.3724 99.7468 -31443.3853 99999999.9999 0.0000 0.0000 8377.1635 99999999.9999 299.1046 99999999.9999 99999999.9999 300.5024 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166450 3.34269e+13 -2.73279e+08 1588.17 -4.69634e+13 7.70914e+07 -1122.05 3.72944e+13 3.94985e+07 16033.1 GPRESSURE: 166450 3.34269e+13 -2.73279e+08 1495.87 -4.69634e+13 7.70914e+07 -1170.54 3.72944e+13 3.94985e+07 16006.6 PRESSAVG: 166450 3.34269e+13 -2.73278e+08 1741.51 -4.69634e+13 7.70918e+07 -1423.68 3.72944e+13 3.94994e+07 14288.5 GPRESSAVG: 166450 3.34269e+13 -2.73278e+08 1743.61 -4.69634e+13 7.70918e+07 -1424.62 3.72944e+13 3.94994e+07 14283.1 ENERGY: 166450 7214.6293 13046.4072 5850.4626 92.0880 -31431.4669 99999999.9999 0.0000 0.0000 8328.8661 99999999.9999 297.3802 99999999.9999 99999999.9999 298.6144 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166500 3.34269e+13 -2.73279e+08 1496.32 -4.69634e+13 7.70918e+07 -1431.48 3.72944e+13 3.9499e+07 13665.5 GPRESSURE: 166500 3.34269e+13 -2.73278e+08 1485.48 -4.69634e+13 7.70918e+07 -1398.38 3.72944e+13 3.94989e+07 13596.9 PRESSAVG: 166500 3.34269e+13 -2.73279e+08 1738.63 -4.69634e+13 7.70915e+07 -1216.23 3.72944e+13 3.94995e+07 14060.3 GPRESSAVG: 166500 3.34269e+13 -2.73279e+08 1733.7 -4.69634e+13 7.70915e+07 -1211.09 3.72944e+13 3.94995e+07 14057.1 TIMING: 166500 CPU: 5594.83, 0.0332795/step Wall: 5594.83, 0.0332795/step, 0.781144 hours remaining, 71634 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166500 7180.9951 12978.2439 5809.9716 87.4553 -31474.7931 99999999.9999 0.0000 0.0000 8502.6074 99999999.9999 303.5836 99999999.9999 99999999.9999 299.3238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166550 3.34269e+13 -2.73278e+08 1787.25 -4.69634e+13 7.70911e+07 -1793.97 3.72944e+13 3.94997e+07 13964.5 GPRESSURE: 166550 3.34269e+13 -2.73278e+08 1764.6 -4.69634e+13 7.7091e+07 -1756.8 3.72944e+13 3.94996e+07 13950.1 PRESSAVG: 166550 3.34269e+13 -2.73279e+08 1785.3 -4.69634e+13 7.70913e+07 -1296.55 3.72944e+13 3.9499e+07 14695.5 GPRESSAVG: 166550 3.34269e+13 -2.73279e+08 1781.42 -4.69634e+13 7.70913e+07 -1301.63 3.72944e+13 3.9499e+07 14689.3 ENERGY: 166550 7249.2885 13114.5856 5779.1051 89.6388 -31453.3407 99999999.9999 0.0000 0.0000 8302.1308 99999999.9999 296.4256 99999999.9999 99999999.9999 300.4154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166600 3.34269e+13 -2.73278e+08 2091.19 -4.69634e+13 7.70917e+07 -1043.54 3.72944e+13 3.94991e+07 13704.7 GPRESSURE: 166600 3.34269e+13 -2.73278e+08 2153.46 -4.69634e+13 7.70916e+07 -1001.66 3.72944e+13 3.94991e+07 13730.1 PRESSAVG: 166600 3.34269e+13 -2.73279e+08 1984.64 -4.69634e+13 7.70917e+07 -1280.25 3.72944e+13 3.94994e+07 14142.9 GPRESSAVG: 166600 3.34269e+13 -2.73279e+08 1994.53 -4.69634e+13 7.70917e+07 -1280.65 3.72944e+13 3.94994e+07 14138.8 ENERGY: 166600 7156.1652 13032.1139 5825.6286 95.0530 -31449.0179 99999999.9999 0.0000 0.0000 8456.0503 99999999.9999 301.9212 99999999.9999 99999999.9999 299.8472 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166650 3.34269e+13 -2.73278e+08 1637.58 -4.69634e+13 7.70911e+07 -890.689 3.72944e+13 3.95007e+07 13508.3 GPRESSURE: 166650 3.34269e+13 -2.73278e+08 1594.53 -4.69634e+13 7.70911e+07 -916.59 3.72944e+13 3.95006e+07 13570.7 PRESSAVG: 166650 3.34269e+13 -2.73278e+08 1986.03 -4.69634e+13 7.70912e+07 -1309.1 3.72944e+13 3.94995e+07 14473.3 GPRESSAVG: 166650 3.34269e+13 -2.73278e+08 1983.32 -4.69634e+13 7.70912e+07 -1303.41 3.72944e+13 3.94995e+07 14473.2 ENERGY: 166650 7189.9477 13043.7906 5791.5359 84.4703 -31433.7446 99999999.9999 0.0000 0.0000 8317.5497 99999999.9999 296.9761 99999999.9999 99999999.9999 298.8955 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166700 3.34269e+13 -2.73278e+08 1255.63 -4.69634e+13 7.7091e+07 -685.211 3.72944e+13 3.95003e+07 14406.9 GPRESSURE: 166700 3.34269e+13 -2.73278e+08 1243.51 -4.69634e+13 7.7091e+07 -764.868 3.72944e+13 3.95003e+07 14392 PRESSAVG: 166700 3.34269e+13 -2.73279e+08 2005.03 -4.69634e+13 7.70915e+07 -1235.92 3.72944e+13 3.94991e+07 14043.5 GPRESSAVG: 166700 3.34269e+13 -2.73279e+08 1996.77 -4.69634e+13 7.70915e+07 -1238.95 3.72944e+13 3.94991e+07 14037.1 ENERGY: 166700 7197.9996 13019.7248 5781.2847 85.7819 -31455.5055 99999999.9999 0.0000 0.0000 8313.9275 99999999.9999 296.8468 99999999.9999 99999999.9999 298.5839 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166750 3.34269e+13 -2.73279e+08 1740.7 -4.69634e+13 7.70915e+07 -881.724 3.72944e+13 3.95004e+07 13749.9 GPRESSURE: 166750 3.34269e+13 -2.73279e+08 1818.68 -4.69634e+13 7.70914e+07 -957.439 3.72944e+13 3.95004e+07 13727.1 PRESSAVG: 166750 3.34269e+13 -2.73278e+08 1667.04 -4.69634e+13 7.70915e+07 -1082.46 3.72944e+13 3.94995e+07 14100.9 GPRESSAVG: 166750 3.34269e+13 -2.73278e+08 1676.95 -4.69634e+13 7.70915e+07 -1079.77 3.72944e+13 3.94995e+07 14095.5 ENERGY: 166750 7215.0225 12969.2617 5825.3199 91.0910 -31450.7037 99999999.9999 0.0000 0.0000 8297.2427 99999999.9999 296.2511 99999999.9999 99999999.9999 297.8303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166800 3.34269e+13 -2.73279e+08 1473.67 -4.69634e+13 7.70915e+07 -695.756 3.72944e+13 3.94982e+07 14125.7 GPRESSURE: 166800 3.34269e+13 -2.73279e+08 1483.83 -4.69634e+13 7.70915e+07 -703.309 3.72944e+13 3.94982e+07 14125.4 PRESSAVG: 166800 3.34269e+13 -2.73279e+08 1793.95 -4.69634e+13 7.70914e+07 -1196.34 3.72944e+13 3.94994e+07 14138.6 GPRESSAVG: 166800 3.34269e+13 -2.73279e+08 1791.61 -4.69634e+13 7.70914e+07 -1199.69 3.72944e+13 3.94994e+07 14138.1 ENERGY: 166800 7169.8349 13036.7805 5831.9370 102.0722 -31480.9938 99999999.9999 0.0000 0.0000 8249.8791 99999999.9999 294.5600 99999999.9999 99999999.9999 297.3669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166850 3.34269e+13 -2.73279e+08 2038.27 -4.69634e+13 7.70914e+07 -1755.39 3.72944e+13 3.94985e+07 14697.4 GPRESSURE: 166850 3.34269e+13 -2.73279e+08 2029.72 -4.69634e+13 7.70914e+07 -1805.83 3.72944e+13 3.94986e+07 14668.4 PRESSAVG: 166850 3.34269e+13 -2.73279e+08 1861.24 -4.69634e+13 7.70916e+07 -1281.26 3.72944e+13 3.94993e+07 13864.1 GPRESSAVG: 166850 3.34269e+13 -2.73279e+08 1859.28 -4.69634e+13 7.70916e+07 -1280.5 3.72944e+13 3.94993e+07 13860.1 ENERGY: 166850 7204.4090 12965.1676 5812.2027 99.3022 -31475.5748 99999999.9999 0.0000 0.0000 8370.6540 99999999.9999 298.8722 99999999.9999 99999999.9999 296.9697 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166900 3.34269e+13 -2.73279e+08 1632.97 -4.69634e+13 7.70926e+07 -1732.54 3.72944e+13 3.94986e+07 15867.7 GPRESSURE: 166900 3.34269e+13 -2.73279e+08 1629.74 -4.69634e+13 7.70926e+07 -1729.49 3.72944e+13 3.94985e+07 15887.3 PRESSAVG: 166900 3.34269e+13 -2.73279e+08 2043.15 -4.69634e+13 7.70914e+07 -1274.28 3.72944e+13 3.94993e+07 14317.1 GPRESSAVG: 166900 3.34269e+13 -2.73279e+08 2040.98 -4.69634e+13 7.70914e+07 -1273.2 3.72944e+13 3.94993e+07 14317.9 ENERGY: 166900 7144.5039 12997.5087 5816.7038 100.2996 -31474.9164 99999999.9999 0.0000 0.0000 8345.7937 99999999.9999 297.9846 99999999.9999 99999999.9999 298.4969 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 166950 3.34269e+13 -2.73279e+08 2288.41 -4.69634e+13 7.7092e+07 -1883.16 3.72944e+13 3.94998e+07 14288.6 GPRESSURE: 166950 3.34269e+13 -2.73279e+08 2367.25 -4.69634e+13 7.7092e+07 -1808.25 3.72944e+13 3.94997e+07 14340.9 PRESSAVG: 166950 3.34269e+13 -2.73279e+08 2048.84 -4.69634e+13 7.70913e+07 -1626.35 3.72944e+13 3.94992e+07 14322.9 GPRESSAVG: 166950 3.34269e+13 -2.73279e+08 2054.19 -4.69634e+13 7.70913e+07 -1623.5 3.72944e+13 3.94991e+07 14320.4 ENERGY: 166950 7179.5222 12958.1201 5793.7691 83.9371 -31447.5743 99999999.9999 0.0000 0.0000 8391.5879 99999999.9999 299.6196 99999999.9999 99999999.9999 296.8414 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167000 3.34269e+13 -2.73278e+08 2003.79 -4.69634e+13 7.70921e+07 -1563.22 3.72944e+13 3.95005e+07 14060.4 GPRESSURE: 167000 3.34269e+13 -2.73278e+08 2002.51 -4.69634e+13 7.70921e+07 -1534.92 3.72944e+13 3.95005e+07 14038.9 PRESSAVG: 167000 3.34269e+13 -2.73278e+08 1902.74 -4.69634e+13 7.7092e+07 -1268.42 3.72944e+13 3.9499e+07 14370.9 GPRESSAVG: 167000 3.34269e+13 -2.73278e+08 1897.68 -4.69634e+13 7.7092e+07 -1269.43 3.72944e+13 3.9499e+07 14370.8 TIMING: 167000 CPU: 5611.45, 0.0332473/step Wall: 5611.45, 0.0332473/step, 0.775771 hours remaining, 71749 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 167000 7222.4276 12881.9593 5787.7652 81.7432 -31456.1038 99999999.9999 0.0000 0.0000 8419.2470 99999999.9999 300.6072 99999999.9999 99999999.9999 297.7354 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167050 3.34269e+13 -2.73279e+08 1023 -4.69634e+13 7.70918e+07 -1283.05 3.72944e+13 3.94994e+07 13330.8 GPRESSURE: 167050 3.34269e+13 -2.73279e+08 1091.72 -4.69634e+13 7.70918e+07 -1282.92 3.72944e+13 3.94994e+07 13319.9 PRESSAVG: 167050 3.34269e+13 -2.73279e+08 1820.46 -4.69634e+13 7.70915e+07 -1063.21 3.72944e+13 3.94992e+07 14494.9 GPRESSAVG: 167050 3.34269e+13 -2.73279e+08 1825.51 -4.69634e+13 7.70915e+07 -1063.05 3.72944e+13 3.94992e+07 14488 ENERGY: 167050 7168.3079 13022.1506 5809.0192 87.1408 -31462.2691 99999999.9999 0.0000 0.0000 8348.4773 99999999.9999 298.0804 99999999.9999 99999999.9999 297.5627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167100 3.34269e+13 -2.73279e+08 2291.32 -4.69634e+13 7.70915e+07 -942.41 3.72944e+13 3.94994e+07 14047.5 GPRESSURE: 167100 3.34269e+13 -2.73279e+08 2251.39 -4.69634e+13 7.70915e+07 -1099.79 3.72944e+13 3.94994e+07 14086.1 PRESSAVG: 167100 3.34269e+13 -2.73279e+08 1794.27 -4.69634e+13 7.70916e+07 -1289.86 3.72944e+13 3.94991e+07 14315 GPRESSAVG: 167100 3.34269e+13 -2.73279e+08 1790.77 -4.69634e+13 7.70916e+07 -1290.11 3.72944e+13 3.94991e+07 14312.3 ENERGY: 167100 7185.2030 13003.0849 5855.0535 87.1305 -31452.3720 99999999.9999 0.0000 0.0000 8321.2022 99999999.9999 297.1065 99999999.9999 99999999.9999 297.4582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167150 3.34269e+13 -2.73279e+08 2253.27 -4.69634e+13 7.70913e+07 -1424.25 3.72944e+13 3.94985e+07 14897.8 GPRESSURE: 167150 3.34269e+13 -2.73279e+08 2299.72 -4.69634e+13 7.70913e+07 -1337.03 3.72944e+13 3.94986e+07 14981.1 PRESSAVG: 167150 3.34269e+13 -2.73278e+08 1961.45 -4.69634e+13 7.70918e+07 -1308.72 3.72944e+13 3.94994e+07 14267.5 GPRESSAVG: 167150 3.34269e+13 -2.73278e+08 1963.82 -4.69634e+13 7.70918e+07 -1307.47 3.72944e+13 3.94994e+07 14265.1 ENERGY: 167150 7220.1782 13058.1236 5819.1186 82.4561 -31468.9189 99999999.9999 0.0000 0.0000 8338.1879 99999999.9999 297.7130 99999999.9999 99999999.9999 298.6066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167200 3.34269e+13 -2.73279e+08 2018.27 -4.69634e+13 7.70918e+07 -926.906 3.72944e+13 3.94978e+07 14214.7 GPRESSURE: 167200 3.34269e+13 -2.73279e+08 2048.56 -4.69634e+13 7.70917e+07 -934.169 3.72944e+13 3.94978e+07 14286.3 PRESSAVG: 167200 3.34269e+13 -2.73279e+08 2151.62 -4.69634e+13 7.70917e+07 -1493.21 3.72944e+13 3.94992e+07 14450.4 GPRESSAVG: 167200 3.34269e+13 -2.73279e+08 2154.55 -4.69634e+13 7.70917e+07 -1494.35 3.72944e+13 3.94992e+07 14450.1 ENERGY: 167200 7206.7296 13103.0005 5770.9784 86.9098 -31433.9241 99999999.9999 0.0000 0.0000 8310.5043 99999999.9999 296.7246 99999999.9999 99999999.9999 298.6113 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167250 3.34269e+13 -2.73278e+08 1917.39 -4.69634e+13 7.70908e+07 -2115.2 3.72944e+13 3.95007e+07 15275.6 GPRESSURE: 167250 3.34269e+13 -2.73278e+08 1816.37 -4.69634e+13 7.70907e+07 -2115.2 3.72944e+13 3.95006e+07 15308.3 PRESSAVG: 167250 3.34269e+13 -2.73279e+08 1694.23 -4.69634e+13 7.70913e+07 -1425.84 3.72944e+13 3.94993e+07 14346.9 GPRESSAVG: 167250 3.34269e+13 -2.73279e+08 1689.89 -4.69634e+13 7.70913e+07 -1427.3 3.72944e+13 3.94993e+07 14339 ENERGY: 167250 7252.8327 13057.5156 5758.3762 88.3016 -31421.9070 99999999.9999 0.0000 0.0000 8409.2754 99999999.9999 300.2512 99999999.9999 99999999.9999 298.7556 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167300 3.34269e+13 -2.73279e+08 1627.12 -4.69634e+13 7.70913e+07 -1709.1 3.72944e+13 3.95006e+07 14823.9 GPRESSURE: 167300 3.34269e+13 -2.73279e+08 1654.3 -4.69634e+13 7.70912e+07 -1719.38 3.72944e+13 3.95006e+07 14806.5 PRESSAVG: 167300 3.34269e+13 -2.73278e+08 2057.76 -4.69634e+13 7.70912e+07 -1493.94 3.72944e+13 3.94997e+07 14295.1 GPRESSAVG: 167300 3.34269e+13 -2.73278e+08 2059.11 -4.69634e+13 7.70912e+07 -1492.28 3.72944e+13 3.94996e+07 14292 ENERGY: 167300 7222.0877 13050.5660 5781.6460 93.9214 -31431.7508 99999999.9999 0.0000 0.0000 8434.3254 99999999.9999 301.1456 99999999.9999 99999999.9999 300.2410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167350 3.34269e+13 -2.73278e+08 1607.57 -4.69634e+13 7.70914e+07 -1084.17 3.72944e+13 3.94991e+07 13994.7 GPRESSURE: 167350 3.34269e+13 -2.73278e+08 1677.35 -4.69634e+13 7.70913e+07 -975.639 3.72944e+13 3.94991e+07 14087.7 PRESSAVG: 167350 3.34269e+13 -2.73278e+08 1701.91 -4.69634e+13 7.70914e+07 -899.487 3.72944e+13 3.94991e+07 14014.6 GPRESSAVG: 167350 3.34269e+13 -2.73278e+08 1705.15 -4.69634e+13 7.70914e+07 -896.455 3.72944e+13 3.94991e+07 14013.4 ENERGY: 167350 7210.0326 13021.2445 5812.2192 92.3737 -31465.5410 99999999.9999 0.0000 0.0000 8441.1297 99999999.9999 301.3885 99999999.9999 99999999.9999 299.6169 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167400 3.34269e+13 -2.73279e+08 2350.87 -4.69634e+13 7.70911e+07 -1173.42 3.72944e+13 3.95004e+07 13859.6 GPRESSURE: 167400 3.34269e+13 -2.73279e+08 2264.12 -4.69634e+13 7.70912e+07 -1208.69 3.72944e+13 3.95004e+07 13752.8 PRESSAVG: 167400 3.34269e+13 -2.73279e+08 1853.76 -4.69634e+13 7.70914e+07 -974.039 3.72944e+13 3.94993e+07 14270.2 GPRESSAVG: 167400 3.34269e+13 -2.73279e+08 1852.49 -4.69634e+13 7.70914e+07 -977.638 3.72944e+13 3.94993e+07 14262.6 ENERGY: 167400 7254.8365 13048.3311 5791.0689 87.8205 -31431.5655 99999999.9999 0.0000 0.0000 8389.0576 99999999.9999 299.5293 99999999.9999 99999999.9999 300.5181 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167450 3.34269e+13 -2.73278e+08 1775.92 -4.69634e+13 7.70913e+07 -1002.94 3.72944e+13 3.94992e+07 14536.2 GPRESSURE: 167450 3.34269e+13 -2.73278e+08 1754.98 -4.69634e+13 7.70912e+07 -996.786 3.72944e+13 3.94993e+07 14595.8 PRESSAVG: 167450 3.34269e+13 -2.73278e+08 1888.13 -4.69634e+13 7.70913e+07 -1154.71 3.72944e+13 3.94992e+07 14367.4 GPRESSAVG: 167450 3.34269e+13 -2.73278e+08 1881.44 -4.69634e+13 7.70913e+07 -1155.71 3.72944e+13 3.94992e+07 14363.4 ENERGY: 167450 7193.8161 13113.9731 5806.0538 79.1787 -31452.8175 99999999.9999 0.0000 0.0000 8408.7644 99999999.9999 300.2329 99999999.9999 99999999.9999 300.2282 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167500 3.34269e+13 -2.73279e+08 902.131 -4.69634e+13 7.7092e+07 -1588.82 3.72944e+13 3.94997e+07 13556.4 GPRESSURE: 167500 3.34269e+13 -2.73279e+08 960.513 -4.69634e+13 7.70921e+07 -1595.04 3.72944e+13 3.94997e+07 13559.6 PRESSAVG: 167500 3.34269e+13 -2.73279e+08 2009.77 -4.69634e+13 7.70914e+07 -1409.5 3.72944e+13 3.94995e+07 14268.2 GPRESSAVG: 167500 3.34269e+13 -2.73279e+08 2012.85 -4.69634e+13 7.70914e+07 -1411.44 3.72944e+13 3.94995e+07 14267.4 TIMING: 167500 CPU: 5628.13, 0.033358/step Wall: 5628.13, 0.033358/step, 0.773719 hours remaining, 71556 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 167500 7186.9707 13064.9579 5860.4790 89.3612 -31421.4518 99999999.9999 0.0000 0.0000 8434.6513 99999999.9999 301.1572 99999999.9999 99999999.9999 301.2063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167550 3.34269e+13 -2.73277e+08 1673.29 -4.69634e+13 7.70914e+07 -1615.56 3.72944e+13 3.94997e+07 15617.2 GPRESSURE: 167550 3.34269e+13 -2.73277e+08 1661.01 -4.69634e+13 7.70914e+07 -1664.4 3.72944e+13 3.94998e+07 15582.7 PRESSAVG: 167550 3.34269e+13 -2.73278e+08 1640.88 -4.69634e+13 7.70917e+07 -1408.5 3.72944e+13 3.94994e+07 14296.9 GPRESSAVG: 167550 3.34269e+13 -2.73278e+08 1642.78 -4.69634e+13 7.70917e+07 -1404.49 3.72944e+13 3.94994e+07 14286 ENERGY: 167550 7226.0606 13123.7674 5835.4408 93.7197 -31440.5502 99999999.9999 0.0000 0.0000 8420.8801 99999999.9999 300.6655 99999999.9999 99999999.9999 301.1826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167600 3.34269e+13 -2.73278e+08 1832.41 -4.69634e+13 7.70911e+07 -686.471 3.72944e+13 3.94996e+07 13590.7 GPRESSURE: 167600 3.34269e+13 -2.73278e+08 1812.87 -4.69634e+13 7.7091e+07 -687.386 3.72944e+13 3.94995e+07 13597.3 PRESSAVG: 167600 3.34269e+13 -2.73278e+08 1804.46 -4.69634e+13 7.70915e+07 -1585.34 3.72944e+13 3.94992e+07 14214.6 GPRESSAVG: 167600 3.34269e+13 -2.73278e+08 1804.33 -4.69634e+13 7.70915e+07 -1586.79 3.72944e+13 3.94992e+07 14214.7 ENERGY: 167600 7210.3189 13144.8642 5833.1306 94.6742 -31434.1018 99999999.9999 0.0000 0.0000 8397.9338 99999999.9999 299.8462 99999999.9999 99999999.9999 301.5819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167650 3.34269e+13 -2.73279e+08 2093.13 -4.69634e+13 7.70908e+07 -1267.88 3.72944e+13 3.9499e+07 14608.8 GPRESSURE: 167650 3.34269e+13 -2.73279e+08 2099.01 -4.69634e+13 7.70908e+07 -1218.98 3.72944e+13 3.9499e+07 14654.3 PRESSAVG: 167650 3.34269e+13 -2.73278e+08 2067.96 -4.69634e+13 7.70916e+07 -1242.04 3.72944e+13 3.94998e+07 14503.9 GPRESSAVG: 167650 3.34269e+13 -2.73278e+08 2067.13 -4.69634e+13 7.70916e+07 -1244.95 3.72944e+13 3.94998e+07 14502.4 ENERGY: 167650 7180.2319 13026.7716 5835.2668 95.7372 -31461.8926 99999999.9999 0.0000 0.0000 8491.0824 99999999.9999 303.1721 99999999.9999 99999999.9999 301.3841 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167700 3.34269e+13 -2.73279e+08 2395.09 -4.69634e+13 7.70909e+07 -734.268 3.72944e+13 3.95001e+07 14830.5 GPRESSURE: 167700 3.34269e+13 -2.73279e+08 2395.58 -4.69634e+13 7.7091e+07 -697.271 3.72944e+13 3.95002e+07 14753.5 PRESSAVG: 167700 3.34269e+13 -2.73279e+08 2044.98 -4.69634e+13 7.70915e+07 -1429.53 3.72944e+13 3.94993e+07 14065 GPRESSAVG: 167700 3.34269e+13 -2.73279e+08 2046.35 -4.69634e+13 7.70915e+07 -1427.04 3.72944e+13 3.94993e+07 14062.2 ENERGY: 167700 7200.1452 13146.7097 5833.6241 95.3383 -31446.4037 99999999.9999 0.0000 0.0000 8409.8180 99999999.9999 300.2705 99999999.9999 99999999.9999 301.2162 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167750 3.34269e+13 -2.73278e+08 2345.67 -4.69634e+13 7.70911e+07 -1944.87 3.72944e+13 3.94992e+07 13829.2 GPRESSURE: 167750 3.34269e+13 -2.73278e+08 2387.9 -4.69634e+13 7.70911e+07 -1912.63 3.72944e+13 3.94992e+07 13874.9 PRESSAVG: 167750 3.34269e+13 -2.73279e+08 1836.87 -4.69634e+13 7.70917e+07 -1286.46 3.72944e+13 3.94994e+07 14203.5 GPRESSAVG: 167750 3.34269e+13 -2.73279e+08 1837.38 -4.69634e+13 7.70917e+07 -1281.83 3.72944e+13 3.94994e+07 14198.3 ENERGY: 167750 7221.8526 13005.1285 5807.5832 79.9922 -31468.2397 99999999.9999 0.0000 0.0000 8491.0266 99999999.9999 303.1701 99999999.9999 99999999.9999 300.7038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167800 3.34269e+13 -2.73278e+08 2287.12 -4.69634e+13 7.70925e+07 -1522.59 3.72944e+13 3.94998e+07 14005 GPRESSURE: 167800 3.34269e+13 -2.73278e+08 2329.65 -4.69634e+13 7.70926e+07 -1567.71 3.72944e+13 3.94997e+07 13995.2 PRESSAVG: 167800 3.34269e+13 -2.73278e+08 1823.08 -4.69634e+13 7.70915e+07 -1365.5 3.72944e+13 3.94989e+07 13893.9 GPRESSAVG: 167800 3.34269e+13 -2.73278e+08 1820.59 -4.69634e+13 7.70915e+07 -1371.16 3.72944e+13 3.94989e+07 13892 ENERGY: 167800 7256.2112 13089.8598 5855.6518 93.9814 -31444.2820 99999999.9999 0.0000 0.0000 8339.5283 99999999.9999 297.7609 99999999.9999 99999999.9999 300.6172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167850 3.34269e+13 -2.7328e+08 1861.61 -4.69634e+13 7.70924e+07 -1523.83 3.72944e+13 3.94979e+07 14443.6 GPRESSURE: 167850 3.34269e+13 -2.7328e+08 1838.86 -4.69634e+13 7.70924e+07 -1468.61 3.72944e+13 3.94978e+07 14450 PRESSAVG: 167850 3.34269e+13 -2.73279e+08 1811.44 -4.69634e+13 7.70915e+07 -1130.3 3.72944e+13 3.94991e+07 14357.9 GPRESSAVG: 167850 3.34269e+13 -2.73279e+08 1813.42 -4.69634e+13 7.70915e+07 -1129.28 3.72944e+13 3.94991e+07 14352.2 ENERGY: 167850 7201.2075 13083.7546 5790.1094 86.4055 -31441.9976 99999999.9999 0.0000 0.0000 8495.0042 99999999.9999 303.3121 99999999.9999 99999999.9999 300.9273 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167900 3.34269e+13 -2.73279e+08 1988.06 -4.69634e+13 7.70919e+07 -1293.09 3.72944e+13 3.94994e+07 14676.7 GPRESSURE: 167900 3.34269e+13 -2.73279e+08 1947.83 -4.69634e+13 7.7092e+07 -1248.19 3.72944e+13 3.94994e+07 14648.5 PRESSAVG: 167900 3.34269e+13 -2.73279e+08 1905.84 -4.69634e+13 7.70914e+07 -1230.52 3.72944e+13 3.94991e+07 14574.6 GPRESSAVG: 167900 3.34269e+13 -2.73279e+08 1901.88 -4.69634e+13 7.70914e+07 -1233.9 3.72944e+13 3.94991e+07 14568.3 ENERGY: 167900 7200.7683 13134.6689 5836.6445 86.1417 -31429.5990 99999999.9999 0.0000 0.0000 8455.1188 99999999.9999 301.8880 99999999.9999 99999999.9999 301.5193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 167950 3.34269e+13 -2.73278e+08 2148.46 -4.69634e+13 7.70913e+07 -422.911 3.72944e+13 3.94992e+07 14002.8 GPRESSURE: 167950 3.34269e+13 -2.73278e+08 2220.45 -4.69634e+13 7.70913e+07 -387.085 3.72944e+13 3.94992e+07 14004.8 PRESSAVG: 167950 3.34269e+13 -2.73279e+08 1968.73 -4.69634e+13 7.70916e+07 -935.831 3.72944e+13 3.94991e+07 14152.6 GPRESSAVG: 167950 3.34269e+13 -2.73279e+08 1973.85 -4.69634e+13 7.70916e+07 -932.622 3.72944e+13 3.94991e+07 14148.8 ENERGY: 167950 7187.3876 13106.5530 5808.1696 85.4497 -31421.2265 99999999.9999 0.0000 0.0000 8480.4826 99999999.9999 302.7936 99999999.9999 99999999.9999 302.6078 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168000 3.34269e+13 -2.73279e+08 1750.66 -4.69634e+13 7.70909e+07 -1332.61 3.72944e+13 3.95e+07 15889.9 GPRESSURE: 168000 3.34269e+13 -2.73279e+08 1727.02 -4.69634e+13 7.70909e+07 -1304.13 3.72944e+13 3.94999e+07 15926.7 PRESSAVG: 168000 3.34269e+13 -2.73278e+08 1907.79 -4.69634e+13 7.70913e+07 -1133.42 3.72944e+13 3.94992e+07 14304.4 GPRESSAVG: 168000 3.34269e+13 -2.73278e+08 1909.03 -4.69634e+13 7.70913e+07 -1135.14 3.72944e+13 3.94992e+07 14303.9 TIMING: 168000 CPU: 5644.7, 0.0331281/step Wall: 5644.7, 0.0331281/step, 0.763787 hours remaining, 71751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 168000 7220.4701 13149.9508 5777.5054 86.4158 -31450.5630 99999999.9999 0.0000 0.0000 8481.1691 99999999.9999 302.8181 99999999.9999 99999999.9999 302.9448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168050 3.34269e+13 -2.7328e+08 2449.42 -4.69634e+13 7.7091e+07 -766.478 3.72944e+13 3.94993e+07 15108.2 GPRESSURE: 168050 3.34269e+13 -2.7328e+08 2434.7 -4.69634e+13 7.7091e+07 -733.863 3.72944e+13 3.94992e+07 14991.8 PRESSAVG: 168050 3.34269e+13 -2.73279e+08 2230.81 -4.69634e+13 7.70915e+07 -1355.49 3.72944e+13 3.94996e+07 14222.3 GPRESSAVG: 168050 3.34269e+13 -2.73279e+08 2229.15 -4.69634e+13 7.70915e+07 -1355.58 3.72944e+13 3.94996e+07 14219.5 ENERGY: 168050 7229.2256 13161.9063 5821.9359 96.8399 -31467.8095 99999999.9999 0.0000 0.0000 8398.2703 99999999.9999 299.8582 99999999.9999 99999999.9999 302.4412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168100 3.34269e+13 -2.73278e+08 1289.3 -4.69634e+13 7.70916e+07 -1244.78 3.72944e+13 3.94998e+07 13724.4 GPRESSURE: 168100 3.34269e+13 -2.73278e+08 1256.58 -4.69634e+13 7.70916e+07 -1312.37 3.72944e+13 3.94998e+07 13737.1 PRESSAVG: 168100 3.34269e+13 -2.73279e+08 1598.7 -4.69634e+13 7.70917e+07 -1206.9 3.72944e+13 3.94991e+07 14215.2 GPRESSAVG: 168100 3.34269e+13 -2.73279e+08 1598.97 -4.69634e+13 7.70917e+07 -1208.08 3.72944e+13 3.94991e+07 14210.4 ENERGY: 168100 7200.5071 13135.8241 5829.5207 94.5170 -31434.0890 99999999.9999 0.0000 0.0000 8433.5607 99999999.9999 301.1183 99999999.9999 99999999.9999 302.7756 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168150 3.34269e+13 -2.73279e+08 1973.39 -4.69634e+13 7.70922e+07 -1568.11 3.72944e+13 3.9499e+07 15090.7 GPRESSURE: 168150 3.34269e+13 -2.73279e+08 1959.3 -4.69634e+13 7.70921e+07 -1544.44 3.72944e+13 3.94989e+07 15121.1 PRESSAVG: 168150 3.34269e+13 -2.73279e+08 2233.34 -4.69634e+13 7.70915e+07 -1042.42 3.72944e+13 3.94991e+07 14574.3 GPRESSAVG: 168150 3.34269e+13 -2.73279e+08 2229.19 -4.69634e+13 7.70915e+07 -1039.77 3.72944e+13 3.9499e+07 14571.4 ENERGY: 168150 7172.8542 13096.3326 5787.7527 97.4535 -31453.3242 99999999.9999 0.0000 0.0000 8546.1924 99999999.9999 305.1397 99999999.9999 99999999.9999 302.6194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168200 3.34269e+13 -2.73279e+08 1693.8 -4.69634e+13 7.7092e+07 -1739.05 3.72944e+13 3.9499e+07 14251.7 GPRESSURE: 168200 3.34269e+13 -2.73279e+08 1622.47 -4.69634e+13 7.7092e+07 -1701.66 3.72944e+13 3.94991e+07 14268.1 PRESSAVG: 168200 3.34269e+13 -2.73278e+08 1619.01 -4.69634e+13 7.70918e+07 -1397.66 3.72944e+13 3.94993e+07 14134 GPRESSAVG: 168200 3.34269e+13 -2.73278e+08 1622.62 -4.69634e+13 7.70918e+07 -1395.64 3.72944e+13 3.94993e+07 14132 ENERGY: 168200 7219.1151 13074.5975 5836.5743 91.2070 -31462.6484 99999999.9999 0.0000 0.0000 8479.1438 99999999.9999 302.7458 99999999.9999 99999999.9999 301.5282 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168250 3.34269e+13 -2.73279e+08 2425.15 -4.69634e+13 7.70911e+07 -851.204 3.72944e+13 3.94998e+07 14455.2 GPRESSURE: 168250 3.34269e+13 -2.73279e+08 2435.1 -4.69634e+13 7.70911e+07 -777.791 3.72944e+13 3.94997e+07 14448.7 PRESSAVG: 168250 3.34269e+13 -2.73279e+08 1853.5 -4.69634e+13 7.70916e+07 -1138.55 3.72944e+13 3.94997e+07 14350 GPRESSAVG: 168250 3.34269e+13 -2.73279e+08 1850.56 -4.69634e+13 7.70916e+07 -1140.64 3.72944e+13 3.94997e+07 14343.6 ENERGY: 168250 7187.4029 13056.2594 5823.4616 93.1410 -31462.9184 99999999.9999 0.0000 0.0000 8483.9317 99999999.9999 302.9167 99999999.9999 99999999.9999 302.4237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168300 3.34269e+13 -2.73278e+08 1959.21 -4.69634e+13 7.70914e+07 -1073.48 3.72944e+13 3.94987e+07 14348.3 GPRESSURE: 168300 3.34269e+13 -2.73278e+08 1973.83 -4.69634e+13 7.70914e+07 -1106.06 3.72944e+13 3.94988e+07 14321.5 PRESSAVG: 168300 3.34269e+13 -2.73278e+08 1961.39 -4.69634e+13 7.70914e+07 -989.798 3.72944e+13 3.94995e+07 14389.8 GPRESSAVG: 168300 3.34269e+13 -2.73278e+08 1962.63 -4.69634e+13 7.70914e+07 -987.299 3.72944e+13 3.94995e+07 14381.2 ENERGY: 168300 7178.3688 13140.3157 5828.5928 86.5719 -31471.8486 99999999.9999 0.0000 0.0000 8494.5920 99999999.9999 303.2974 99999999.9999 99999999.9999 302.4002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168350 3.34269e+13 -2.73279e+08 1851.22 -4.69634e+13 7.70911e+07 -1335.52 3.72944e+13 3.94999e+07 14273.1 GPRESSURE: 168350 3.34269e+13 -2.73279e+08 1853.45 -4.69634e+13 7.70912e+07 -1251.42 3.72944e+13 3.94998e+07 14259.6 PRESSAVG: 168350 3.34269e+13 -2.73279e+08 1844.12 -4.69634e+13 7.70917e+07 -1267.72 3.72944e+13 3.94996e+07 14484.4 GPRESSAVG: 168350 3.34269e+13 -2.73279e+08 1843.22 -4.69634e+13 7.70917e+07 -1267.78 3.72944e+13 3.94996e+07 14485.7 ENERGY: 168350 7203.2143 13011.8883 5804.6759 87.0166 -31421.5805 99999999.9999 0.0000 0.0000 8522.4085 99999999.9999 304.2906 99999999.9999 99999999.9999 302.0311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5684.11 LOAD: AVG 3.03492 MAX 3.17554 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.995261 LDB: TIME 5684.11 LOAD: AVG 3.03492 MAX 3.09548 PROXIES: TOTAL 470 MAXPE 14 MAXPATCH 8 Refine 0.995261 PRESSURE: 168400 3.34269e+13 -2.73278e+08 1291.82 -4.69634e+13 7.70911e+07 -1545.11 3.72944e+13 3.95005e+07 14902.6 GPRESSURE: 168400 3.34269e+13 -2.73278e+08 1278.4 -4.69634e+13 7.7091e+07 -1589.15 3.72944e+13 3.95005e+07 14937.7 PRESSAVG: 168400 3.34269e+13 -2.73278e+08 1987.87 -4.69634e+13 7.70916e+07 -1517.01 3.72944e+13 3.94997e+07 14026.6 GPRESSAVG: 168400 3.34269e+13 -2.73278e+08 1986.71 -4.69634e+13 7.70916e+07 -1513.26 3.72944e+13 3.94997e+07 14021.9 ENERGY: 168400 7233.7911 13165.4512 5832.1980 79.9916 -31466.0029 99999999.9999 0.0000 0.0000 8343.9888 99999999.9999 297.9201 99999999.9999 99999999.9999 300.8639 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168450 3.34269e+13 -2.73279e+08 1366.05 -4.69634e+13 7.70913e+07 -826.084 3.72944e+13 3.94991e+07 13029 GPRESSURE: 168450 3.34269e+13 -2.73279e+08 1447 -4.69634e+13 7.70913e+07 -870.368 3.72944e+13 3.94991e+07 13014 PRESSAVG: 168450 3.34269e+13 -2.73279e+08 1616.15 -4.69634e+13 7.70918e+07 -1347.97 3.72944e+13 3.9499e+07 14311.5 GPRESSAVG: 168450 3.34269e+13 -2.73279e+08 1615.47 -4.69634e+13 7.70918e+07 -1351.1 3.72944e+13 3.9499e+07 14309.6 ENERGY: 168450 7196.2245 13125.3585 5808.9235 84.3562 -31466.0156 99999999.9999 0.0000 0.0000 8403.0761 99999999.9999 300.0298 99999999.9999 99999999.9999 300.9469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168500 3.34269e+13 -2.73279e+08 1769.35 -4.69634e+13 7.70917e+07 -1195.37 3.72944e+13 3.94971e+07 14365.1 GPRESSURE: 168500 3.34269e+13 -2.73279e+08 1721.95 -4.69634e+13 7.70917e+07 -1117.92 3.72944e+13 3.94971e+07 14402.4 PRESSAVG: 168500 3.34269e+13 -2.73279e+08 1923.52 -4.69634e+13 7.70915e+07 -959.883 3.72944e+13 3.94986e+07 14067.4 GPRESSAVG: 168500 3.34269e+13 -2.73279e+08 1927.08 -4.69634e+13 7.70915e+07 -957.433 3.72944e+13 3.94986e+07 14064.5 TIMING: 168500 CPU: 5661.5, 0.0336021/step Wall: 5661.5, 0.0336021/step, 0.770049 hours remaining, 71663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 168500 7179.1539 13078.2994 5810.1229 87.7182 -31486.5524 99999999.9999 0.0000 0.0000 8483.4630 99999999.9999 302.9000 99999999.9999 99999999.9999 300.9016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168550 3.34269e+13 -2.73279e+08 2004.11 -4.69634e+13 7.70922e+07 -971.776 3.72944e+13 3.94989e+07 14795.2 GPRESSURE: 168550 3.34269e+13 -2.73279e+08 2033.71 -4.69634e+13 7.70921e+07 -1011.21 3.72944e+13 3.94988e+07 14859.5 PRESSAVG: 168550 3.34269e+13 -2.73279e+08 2325.83 -4.69634e+13 7.70917e+07 -1097.99 3.72944e+13 3.94991e+07 14402.8 GPRESSAVG: 168550 3.34269e+13 -2.73279e+08 2324.41 -4.69634e+13 7.70917e+07 -1099.55 3.72944e+13 3.94991e+07 14399.3 ENERGY: 168550 7211.1571 13006.5120 5855.9526 86.6432 -31446.2525 99999999.9999 0.0000 0.0000 8359.6596 99999999.9999 298.4796 99999999.9999 99999999.9999 300.6088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168600 3.34269e+13 -2.73278e+08 1724.5 -4.69634e+13 7.70926e+07 -1440.06 3.72944e+13 3.94979e+07 15960.6 GPRESSURE: 168600 3.34269e+13 -2.73278e+08 1705.2 -4.69634e+13 7.70926e+07 -1389.25 3.72944e+13 3.94979e+07 15982.1 PRESSAVG: 168600 3.34269e+13 -2.73279e+08 1886.57 -4.69634e+13 7.70919e+07 -1244.88 3.72944e+13 3.94993e+07 14160.9 GPRESSAVG: 168600 3.34269e+13 -2.73279e+08 1885.44 -4.69634e+13 7.70919e+07 -1243.81 3.72944e+13 3.94993e+07 14157.4 ENERGY: 168600 7217.9309 12980.1898 5824.7058 93.8847 -31468.8335 99999999.9999 0.0000 0.0000 8389.1822 99999999.9999 299.5337 99999999.9999 99999999.9999 298.7471 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168650 3.34269e+13 -2.73279e+08 2628.86 -4.69634e+13 7.70909e+07 -1395.74 3.72944e+13 3.94987e+07 14179.1 GPRESSURE: 168650 3.34269e+13 -2.73279e+08 2625 -4.69634e+13 7.70909e+07 -1380.54 3.72944e+13 3.94986e+07 14229.9 PRESSAVG: 168650 3.34269e+13 -2.73278e+08 1935.76 -4.69634e+13 7.70915e+07 -1117 3.72944e+13 3.94991e+07 14156.2 GPRESSAVG: 168650 3.34269e+13 -2.73278e+08 1935.39 -4.69634e+13 7.70915e+07 -1117.47 3.72944e+13 3.94991e+07 14155.8 ENERGY: 168650 7165.3490 13067.5576 5901.3592 95.4456 -31483.2234 99999999.9999 0.0000 0.0000 8324.3725 99999999.9999 297.2197 99999999.9999 99999999.9999 299.7858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168700 3.34269e+13 -2.73279e+08 1816.69 -4.69634e+13 7.7091e+07 -1138.9 3.72944e+13 3.94989e+07 13731.3 GPRESSURE: 168700 3.34269e+13 -2.73279e+08 1812.91 -4.69634e+13 7.7091e+07 -1192.79 3.72944e+13 3.94989e+07 13735.4 PRESSAVG: 168700 3.34269e+13 -2.73279e+08 1904.9 -4.69634e+13 7.70916e+07 -1644.79 3.72944e+13 3.94994e+07 14512.5 GPRESSAVG: 168700 3.34269e+13 -2.73279e+08 1904.2 -4.69634e+13 7.70916e+07 -1645.79 3.72944e+13 3.94994e+07 14510.4 ENERGY: 168700 7210.0905 13073.3543 5853.1437 89.0949 -31456.3567 99999999.9999 0.0000 0.0000 8287.4819 99999999.9999 295.9026 99999999.9999 99999999.9999 299.4326 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168750 3.34269e+13 -2.73279e+08 2389.63 -4.69634e+13 7.7091e+07 -1270.39 3.72944e+13 3.95003e+07 15396.9 GPRESSURE: 168750 3.34269e+13 -2.73279e+08 2392.24 -4.69634e+13 7.70911e+07 -1177.2 3.72944e+13 3.95002e+07 15334.9 PRESSAVG: 168750 3.34269e+13 -2.73279e+08 1860.58 -4.69634e+13 7.70916e+07 -1253.59 3.72944e+13 3.94995e+07 14336.3 GPRESSAVG: 168750 3.34269e+13 -2.73279e+08 1857.05 -4.69634e+13 7.70916e+07 -1254.47 3.72944e+13 3.94995e+07 14328.7 ENERGY: 168750 7150.2043 13107.4709 5880.6114 87.0696 -31473.6175 99999999.9999 0.0000 0.0000 8290.9108 99999999.9999 296.0250 99999999.9999 99999999.9999 299.5884 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168800 3.34269e+13 -2.73279e+08 1691.22 -4.69634e+13 7.70921e+07 -1033.89 3.72944e+13 3.94996e+07 13114.6 GPRESSURE: 168800 3.34269e+13 -2.73279e+08 1732.39 -4.69634e+13 7.7092e+07 -1058.05 3.72944e+13 3.94996e+07 13135.3 PRESSAVG: 168800 3.34269e+13 -2.73279e+08 2155.7 -4.69634e+13 7.70913e+07 -1147.61 3.72944e+13 3.94992e+07 14323.9 GPRESSAVG: 168800 3.34269e+13 -2.73279e+08 2155.6 -4.69634e+13 7.70913e+07 -1147.42 3.72944e+13 3.94992e+07 14318.9 ENERGY: 168800 7175.3510 13015.6773 5842.7025 81.9458 -31444.3739 99999999.9999 0.0000 0.0000 8360.2179 99999999.9999 298.4996 99999999.9999 99999999.9999 298.4199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168850 3.34269e+13 -2.73279e+08 2033.51 -4.69634e+13 7.70915e+07 -1482.22 3.72944e+13 3.94997e+07 13452 GPRESSURE: 168850 3.34269e+13 -2.73279e+08 2068.5 -4.69634e+13 7.70916e+07 -1471.07 3.72944e+13 3.94997e+07 13472.2 PRESSAVG: 168850 3.34269e+13 -2.73278e+08 1727.01 -4.69634e+13 7.70916e+07 -1069.56 3.72944e+13 3.94993e+07 14182.3 GPRESSAVG: 168850 3.34269e+13 -2.73278e+08 1730.25 -4.69634e+13 7.70916e+07 -1068.86 3.72944e+13 3.94993e+07 14181.6 ENERGY: 168850 7235.9596 13094.8734 5818.8883 80.4139 -31445.9543 99999999.9999 0.0000 0.0000 8314.7098 99999999.9999 296.8747 99999999.9999 99999999.9999 298.4560 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168900 3.34269e+13 -2.73279e+08 1708.33 -4.69634e+13 7.70915e+07 -1570.97 3.72944e+13 3.9499e+07 14672.2 GPRESSURE: 168900 3.34269e+13 -2.73279e+08 1706.27 -4.69634e+13 7.70914e+07 -1595.03 3.72944e+13 3.94989e+07 14637.4 PRESSAVG: 168900 3.34269e+13 -2.73279e+08 2006.61 -4.69634e+13 7.70909e+07 -1240.41 3.72944e+13 3.94998e+07 14128.5 GPRESSAVG: 168900 3.34269e+13 -2.73279e+08 2006.45 -4.69634e+13 7.70909e+07 -1242.5 3.72944e+13 3.94998e+07 14121.7 ENERGY: 168900 7201.4580 13007.0052 5808.9159 95.5791 -31439.8842 99999999.9999 0.0000 0.0000 8399.0657 99999999.9999 299.8866 99999999.9999 99999999.9999 299.1776 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 168950 3.34269e+13 -2.73279e+08 1618.9 -4.69634e+13 7.70914e+07 -1546.89 3.72944e+13 3.94983e+07 13374.8 GPRESSURE: 168950 3.34269e+13 -2.73279e+08 1641.41 -4.69634e+13 7.70914e+07 -1463.17 3.72944e+13 3.94983e+07 13366.6 PRESSAVG: 168950 3.34269e+13 -2.73279e+08 1644.36 -4.69634e+13 7.70917e+07 -1297.91 3.72944e+13 3.9499e+07 14512.3 GPRESSAVG: 168950 3.34269e+13 -2.73279e+08 1644.36 -4.69634e+13 7.70917e+07 -1297.44 3.72944e+13 3.9499e+07 14510.5 ENERGY: 168950 7167.0081 13045.3867 5802.5097 96.9299 -31437.9253 99999999.9999 0.0000 0.0000 8398.2083 99999999.9999 299.8560 99999999.9999 99999999.9999 299.1949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169000 3.34269e+13 -2.73278e+08 2009.09 -4.69634e+13 7.70915e+07 -779.061 3.72944e+13 3.94989e+07 14676.3 GPRESSURE: 169000 3.34269e+13 -2.73278e+08 1988.7 -4.69634e+13 7.70915e+07 -750.415 3.72944e+13 3.94988e+07 14659.6 PRESSAVG: 169000 3.34269e+13 -2.73279e+08 1784.99 -4.69634e+13 7.70918e+07 -1357.2 3.72944e+13 3.94995e+07 14300.5 GPRESSAVG: 169000 3.34269e+13 -2.73279e+08 1787.35 -4.69634e+13 7.70917e+07 -1356.98 3.72944e+13 3.94995e+07 14295.6 TIMING: 169000 CPU: 5678.2, 0.0333998/step Wall: 5678.2, 0.0333998/step, 0.760774 hours remaining, 71884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 169000 7202.8454 12971.4431 5810.0591 96.7582 -31454.5358 99999999.9999 0.0000 0.0000 8397.9293 99999999.9999 299.8461 99999999.9999 99999999.9999 300.1003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 PRESSURE: 169050 3.34269e+13 -2.73279e+08 2484.78 -4.69634e+13 7.70911e+07 -1468.74 3.72944e+13 3.94989e+07 14388.5 GPRESSURE: 169050 3.34269e+13 -2.73279e+08 2450.74 -4.69634e+13 7.70911e+07 -1559.04 3.72944e+13 3.94989e+07 14401.5 PRESSAVG: 169050 3.34269e+13 -2.73279e+08 2004.32 -4.69634e+13 7.70919e+07 -1012.78 3.72944e+13 3.94999e+07 14312.8 GPRESSAVG: 169050 3.34269e+13 -2.73279e+08 2002.77 -4.69634e+13 7.70919e+07 -1017.81 3.72944e+13 3.94999e+07 14310.9 ENERGY: 169050 7156.0175 13080.6499 5810.4424 89.1770 -31462.2241 99999999.9999 0.0000 0.0000 8451.0729 99999999.9999 301.7435 99999999.9999 99999999.9999 300.0612 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169100 3.34269e+13 -2.73279e+08 2235.66 -4.69634e+13 7.70914e+07 -1523.49 3.72944e+13 3.94986e+07 14413.7 GPRESSURE: 169100 3.34269e+13 -2.73279e+08 2171.32 -4.69634e+13 7.70915e+07 -1514.13 3.72944e+13 3.94985e+07 14361.6 PRESSAVG: 169100 3.34269e+13 -2.73279e+08 1869.32 -4.69634e+13 7.7092e+07 -1184.96 3.72944e+13 3.94989e+07 14357.5 GPRESSAVG: 169100 3.34269e+13 -2.73279e+08 1870.78 -4.69634e+13 7.7092e+07 -1182.47 3.72944e+13 3.94989e+07 14353 ENERGY: 169100 7223.4695 13029.6109 5805.8342 83.2264 -31436.6989 99999999.9999 0.0000 0.0000 8403.3195 99999999.9999 300.0385 99999999.9999 99999999.9999 299.7909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169150 3.34269e+13 -2.73279e+08 1983.85 -4.69634e+13 7.70919e+07 -1770.42 3.72944e+13 3.94988e+07 14482.9 GPRESSURE: 169150 3.34269e+13 -2.73279e+08 2019.1 -4.69634e+13 7.70919e+07 -1815.78 3.72944e+13 3.94988e+07 14499.7 PRESSAVG: 169150 3.34269e+13 -2.73278e+08 2084.31 -4.69634e+13 7.70915e+07 -1257.89 3.72944e+13 3.94995e+07 14253.2 GPRESSAVG: 169150 3.34269e+13 -2.73278e+08 2080.34 -4.69634e+13 7.70915e+07 -1258.73 3.72944e+13 3.94995e+07 14254.8 ENERGY: 169150 7235.1703 13077.5452 5853.0583 82.5654 -31485.0737 99999999.9999 0.0000 0.0000 8399.7703 99999999.9999 299.9118 99999999.9999 99999999.9999 300.6861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169200 3.34269e+13 -2.73279e+08 2202.45 -4.69634e+13 7.70916e+07 -1667.08 3.72944e+13 3.95017e+07 14797.5 GPRESSURE: 169200 3.34269e+13 -2.73279e+08 2169.62 -4.69634e+13 7.70916e+07 -1575.22 3.72944e+13 3.95017e+07 14786 PRESSAVG: 169200 3.34269e+13 -2.73279e+08 2025.2 -4.69634e+13 7.70912e+07 -1411.18 3.72944e+13 3.94989e+07 14258 GPRESSAVG: 169200 3.34269e+13 -2.73279e+08 2027.32 -4.69634e+13 7.70912e+07 -1408.18 3.72944e+13 3.94989e+07 14253.5 ENERGY: 169200 7252.3877 13008.0977 5831.6452 101.0075 -31481.1809 99999999.9999 0.0000 0.0000 8462.1816 99999999.9999 302.1402 99999999.9999 99999999.9999 300.8870 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169250 3.34269e+13 -2.73279e+08 1879.32 -4.69634e+13 7.70921e+07 -1739.02 3.72944e+13 3.94999e+07 13966.5 GPRESSURE: 169250 3.34269e+13 -2.73279e+08 1903.8 -4.69634e+13 7.70921e+07 -1728.5 3.72944e+13 3.94998e+07 13973.9 PRESSAVG: 169250 3.34269e+13 -2.73278e+08 1676.59 -4.69634e+13 7.70915e+07 -1130.8 3.72944e+13 3.94994e+07 14065.5 GPRESSAVG: 169250 3.34269e+13 -2.73278e+08 1674.72 -4.69634e+13 7.70915e+07 -1130.11 3.72944e+13 3.94994e+07 14062.3 ENERGY: 169250 7211.9637 13063.6186 5857.2527 92.6103 -31487.2978 99999999.9999 0.0000 0.0000 8334.9692 99999999.9999 297.5981 99999999.9999 99999999.9999 299.8339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169300 3.34269e+13 -2.73279e+08 2011.61 -4.69634e+13 7.70907e+07 -1514.55 3.72944e+13 3.9499e+07 13903.8 GPRESSURE: 169300 3.34269e+13 -2.73279e+08 2036.38 -4.69634e+13 7.70906e+07 -1544.37 3.72944e+13 3.94989e+07 13914.6 PRESSAVG: 169300 3.34269e+13 -2.73278e+08 1575.02 -4.69634e+13 7.70911e+07 -1523.76 3.72944e+13 3.94991e+07 14643.9 GPRESSAVG: 169300 3.34269e+13 -2.73278e+08 1580.58 -4.69634e+13 7.7091e+07 -1526.83 3.72944e+13 3.94991e+07 14642 ENERGY: 169300 7182.1167 12989.1075 5832.5455 105.1971 -31472.3056 99999999.9999 0.0000 0.0000 8453.8461 99999999.9999 301.8425 99999999.9999 99999999.9999 299.6329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169350 3.34269e+13 -2.73279e+08 1814.62 -4.69634e+13 7.70912e+07 -753.726 3.72944e+13 3.9498e+07 14578.8 GPRESSURE: 169350 3.34269e+13 -2.73279e+08 1787.76 -4.69634e+13 7.70911e+07 -711.512 3.72944e+13 3.94979e+07 14564.1 PRESSAVG: 169350 3.34269e+13 -2.73279e+08 2105.1 -4.69634e+13 7.70916e+07 -1138.02 3.72944e+13 3.94993e+07 14311.3 GPRESSAVG: 169350 3.34269e+13 -2.73279e+08 2096.84 -4.69634e+13 7.70916e+07 -1136.45 3.72944e+13 3.94993e+07 14305.5 ENERGY: 169350 7215.7936 13022.3311 5809.2194 98.6127 -31498.7230 99999999.9999 0.0000 0.0000 8391.4370 99999999.9999 299.6142 99999999.9999 99999999.9999 299.9923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169400 3.34269e+13 -2.73278e+08 2136.03 -4.69634e+13 7.70915e+07 -875.52 3.72944e+13 3.94984e+07 13504.3 GPRESSURE: 169400 3.34269e+13 -2.73278e+08 2213.8 -4.69634e+13 7.70915e+07 -882.007 3.72944e+13 3.94985e+07 13504 PRESSAVG: 169400 3.34269e+13 -2.73279e+08 2023.84 -4.69634e+13 7.70915e+07 -1263.94 3.72944e+13 3.94996e+07 14215.9 GPRESSAVG: 169400 3.34269e+13 -2.73279e+08 2030.98 -4.69634e+13 7.70915e+07 -1269.42 3.72944e+13 3.94997e+07 14211.8 ENERGY: 169400 7162.4034 13037.1668 5795.7319 81.3801 -31446.5270 99999999.9999 0.0000 0.0000 8417.1966 99999999.9999 300.5340 99999999.9999 99999999.9999 300.1562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169450 3.34269e+13 -2.73279e+08 2248.69 -4.69634e+13 7.70917e+07 -1295.08 3.72944e+13 3.94996e+07 15035.8 GPRESSURE: 169450 3.34269e+13 -2.73279e+08 2253.93 -4.69634e+13 7.70916e+07 -1226.96 3.72944e+13 3.94995e+07 15057.2 PRESSAVG: 169450 3.34269e+13 -2.73279e+08 1888.64 -4.69634e+13 7.70917e+07 -1068.81 3.72944e+13 3.94992e+07 14262.4 GPRESSAVG: 169450 3.34269e+13 -2.73279e+08 1885.35 -4.69634e+13 7.70917e+07 -1065.76 3.72944e+13 3.94992e+07 14260.3 ENERGY: 169450 7209.1193 13082.7558 5814.2280 89.4747 -31470.4260 99999999.9999 0.0000 0.0000 8314.4920 99999999.9999 296.8669 99999999.9999 99999999.9999 299.8219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169500 3.34269e+13 -2.73279e+08 1513.26 -4.69634e+13 7.70921e+07 -1651.23 3.72944e+13 3.94985e+07 14509.3 GPRESSURE: 169500 3.34269e+13 -2.73279e+08 1547.63 -4.69634e+13 7.70922e+07 -1640.63 3.72944e+13 3.94985e+07 14413.4 PRESSAVG: 169500 3.34269e+13 -2.73279e+08 1896.9 -4.69634e+13 7.70914e+07 -1459.63 3.72944e+13 3.94993e+07 14004.5 GPRESSAVG: 169500 3.34269e+13 -2.73279e+08 1900.4 -4.69634e+13 7.70914e+07 -1463.62 3.72944e+13 3.94993e+07 13997.8 TIMING: 169500 CPU: 5694.86, 0.033323/step Wall: 5694.86, 0.0333231/step, 0.754397 hours remaining, 71716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 169500 7259.0807 13129.1302 5809.5773 97.2350 -31454.3452 99999999.9999 0.0000 0.0000 8272.4902 99999999.9999 295.3673 99999999.9999 99999999.9999 299.6218 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169550 3.34269e+13 -2.73279e+08 1502.14 -4.69634e+13 7.70931e+07 -1972.03 3.72944e+13 3.95016e+07 14536.7 GPRESSURE: 169550 3.34269e+13 -2.73279e+08 1469.12 -4.69634e+13 7.70931e+07 -1917.45 3.72944e+13 3.95016e+07 14558.6 PRESSAVG: 169550 3.34269e+13 -2.73278e+08 1648.43 -4.69634e+13 7.70913e+07 -1149.75 3.72944e+13 3.94989e+07 14389.1 GPRESSAVG: 169550 3.34269e+13 -2.73278e+08 1648.67 -4.69634e+13 7.70913e+07 -1143.29 3.72944e+13 3.94989e+07 14390.4 ENERGY: 169550 7226.0909 12990.0289 5815.8120 92.9037 -31471.2193 99999999.9999 0.0000 0.0000 8514.9352 99999999.9999 304.0237 99999999.9999 99999999.9999 299.9151 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169600 3.34269e+13 -2.73277e+08 2312.83 -4.69634e+13 7.70912e+07 -1261.56 3.72944e+13 3.94993e+07 13858.9 GPRESSURE: 169600 3.34269e+13 -2.73277e+08 2361.91 -4.69634e+13 7.70912e+07 -1306.74 3.72944e+13 3.94993e+07 13870.3 PRESSAVG: 169600 3.34269e+13 -2.73278e+08 1731.75 -4.69634e+13 7.70914e+07 -1356.24 3.72944e+13 3.94997e+07 14209.4 GPRESSAVG: 169600 3.34269e+13 -2.73278e+08 1731.4 -4.69634e+13 7.70914e+07 -1360.93 3.72944e+13 3.94997e+07 14205.3 ENERGY: 169600 7169.1998 13045.6294 5828.7351 93.0891 -31473.3414 99999999.9999 0.0000 0.0000 8465.8263 99999999.9999 302.2703 99999999.9999 99999999.9999 299.8553 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169650 3.34269e+13 -2.73279e+08 2870.74 -4.69634e+13 7.70911e+07 -487.74 3.72944e+13 3.94985e+07 13046.5 GPRESSURE: 169650 3.34269e+13 -2.73279e+08 2915.99 -4.69634e+13 7.70911e+07 -476.491 3.72944e+13 3.94985e+07 13087.5 PRESSAVG: 169650 3.34269e+13 -2.73278e+08 2027.89 -4.69634e+13 7.70914e+07 -1142.52 3.72944e+13 3.9499e+07 14276.9 GPRESSAVG: 169650 3.34269e+13 -2.73278e+08 2026.59 -4.69634e+13 7.70914e+07 -1139.97 3.72944e+13 3.94989e+07 14275.3 ENERGY: 169650 7149.7281 13009.2011 5834.5769 101.1659 -31443.0489 99999999.9999 0.0000 0.0000 8304.4535 99999999.9999 296.5085 99999999.9999 99999999.9999 299.3548 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169700 3.34269e+13 -2.73278e+08 1689.78 -4.69634e+13 7.70897e+07 -1602.73 3.72944e+13 3.9499e+07 15375.3 GPRESSURE: 169700 3.34269e+13 -2.73278e+08 1656.06 -4.69634e+13 7.70897e+07 -1609.74 3.72944e+13 3.9499e+07 15412.7 PRESSAVG: 169700 3.34269e+13 -2.73279e+08 1959.05 -4.69634e+13 7.70916e+07 -1252.27 3.72944e+13 3.94995e+07 14035.6 GPRESSAVG: 169700 3.34269e+13 -2.73279e+08 1956.79 -4.69634e+13 7.70915e+07 -1253.27 3.72944e+13 3.94995e+07 14029.4 ENERGY: 169700 7139.1384 13090.7410 5792.6500 97.0794 -31471.6741 99999999.9999 0.0000 0.0000 8380.2899 99999999.9999 299.2162 99999999.9999 99999999.9999 298.6598 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169750 3.34269e+13 -2.73279e+08 2182.98 -4.69634e+13 7.70907e+07 -1583.82 3.72944e+13 3.95002e+07 13948.6 GPRESSURE: 169750 3.34269e+13 -2.73279e+08 2125.73 -4.69634e+13 7.70907e+07 -1492.37 3.72944e+13 3.95001e+07 14001.2 PRESSAVG: 169750 3.34269e+13 -2.73279e+08 1738.63 -4.69634e+13 7.70914e+07 -1404.11 3.72944e+13 3.94994e+07 14499.7 GPRESSAVG: 169750 3.34269e+13 -2.73279e+08 1734.71 -4.69634e+13 7.70914e+07 -1396.64 3.72944e+13 3.94994e+07 14498.3 ENERGY: 169750 7160.5623 13004.9572 5800.2538 98.8712 -31459.0989 99999999.9999 0.0000 0.0000 8466.6586 99999999.9999 302.3000 99999999.9999 99999999.9999 299.6574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169800 3.34269e+13 -2.73279e+08 2386.13 -4.69634e+13 7.70917e+07 -1007.34 3.72944e+13 3.94977e+07 14742.4 GPRESSURE: 169800 3.34269e+13 -2.73279e+08 2334.74 -4.69634e+13 7.70917e+07 -1015.65 3.72944e+13 3.94976e+07 14775.2 PRESSAVG: 169800 3.34269e+13 -2.73279e+08 1920.45 -4.69634e+13 7.70915e+07 -1333.93 3.72944e+13 3.94994e+07 14123.8 GPRESSAVG: 169800 3.34269e+13 -2.73279e+08 1922.97 -4.69634e+13 7.70915e+07 -1336.07 3.72944e+13 3.94994e+07 14117.5 ENERGY: 169800 7253.4941 13024.9633 5798.5539 95.7313 -31495.3974 99999999.9999 0.0000 0.0000 8390.8174 99999999.9999 299.5921 99999999.9999 99999999.9999 299.2244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169850 3.34269e+13 -2.73278e+08 1898.08 -4.69634e+13 7.70921e+07 -1673.23 3.72944e+13 3.95e+07 13716.8 GPRESSURE: 169850 3.34269e+13 -2.73278e+08 1924.46 -4.69634e+13 7.70922e+07 -1655.17 3.72944e+13 3.95e+07 13689.4 PRESSAVG: 169850 3.34269e+13 -2.73279e+08 1929.1 -4.69634e+13 7.70916e+07 -1087.42 3.72944e+13 3.94992e+07 14356.8 GPRESSAVG: 169850 3.34269e+13 -2.73279e+08 1926.26 -4.69634e+13 7.70916e+07 -1086.96 3.72944e+13 3.94992e+07 14354.3 ENERGY: 169850 7192.6132 13135.7634 5809.9216 97.8180 -31455.4293 99999999.9999 0.0000 0.0000 8327.0043 99999999.9999 297.3137 99999999.9999 99999999.9999 299.5412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169900 3.34269e+13 -2.73278e+08 2267.05 -4.69634e+13 7.70921e+07 -1829.95 3.72944e+13 3.94983e+07 13083.8 GPRESSURE: 169900 3.34269e+13 -2.73278e+08 2302.43 -4.69634e+13 7.7092e+07 -1804.43 3.72944e+13 3.94984e+07 13121 PRESSAVG: 169900 3.34269e+13 -2.73279e+08 2036.42 -4.69634e+13 7.70915e+07 -1264.58 3.72944e+13 3.94995e+07 14208.8 GPRESSAVG: 169900 3.34269e+13 -2.73279e+08 2041.35 -4.69634e+13 7.70915e+07 -1262.55 3.72944e+13 3.94995e+07 14204.5 ENERGY: 169900 7199.9506 13037.2630 5795.8538 95.4088 -31450.2750 99999999.9999 0.0000 0.0000 8370.3948 99999999.9999 298.8629 99999999.9999 99999999.9999 300.5276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 169950 3.34269e+13 -2.73278e+08 2035.66 -4.69634e+13 7.70917e+07 -1407.74 3.72944e+13 3.95002e+07 15549.6 GPRESSURE: 169950 3.34269e+13 -2.73278e+08 2101.08 -4.69634e+13 7.70917e+07 -1520.32 3.72944e+13 3.95002e+07 15529.8 PRESSAVG: 169950 3.34269e+13 -2.73278e+08 2071.21 -4.69634e+13 7.70916e+07 -1398.08 3.72944e+13 3.94992e+07 14073.3 GPRESSAVG: 169950 3.34269e+13 -2.73278e+08 2071.22 -4.69634e+13 7.70916e+07 -1402.51 3.72944e+13 3.94992e+07 14069.9 ENERGY: 169950 7177.2778 13061.5816 5822.2661 89.3205 -31459.9118 99999999.9999 0.0000 0.0000 8373.5969 99999999.9999 298.9773 99999999.9999 99999999.9999 300.1336 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170000 3.34269e+13 -2.73279e+08 1798.01 -4.69634e+13 7.7091e+07 -1646.46 3.72944e+13 3.95003e+07 15707.5 GPRESSURE: 170000 3.34269e+13 -2.73279e+08 1760.61 -4.69634e+13 7.7091e+07 -1588.97 3.72944e+13 3.95002e+07 15698.3 PRESSAVG: 170000 3.34269e+13 -2.73279e+08 2087.85 -4.69634e+13 7.70917e+07 -1275.79 3.72944e+13 3.94996e+07 14207 GPRESSAVG: 170000 3.34269e+13 -2.73279e+08 2084.62 -4.69634e+13 7.70917e+07 -1270.21 3.72944e+13 3.94996e+07 14206.4 TIMING: 170000 CPU: 5711.49, 0.0332743/step Wall: 5711.49, 0.0332743/step, 0.748672 hours remaining, 71739 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 7182.9040 12976.1684 5810.6440 88.9291 -31474.7661 99999999.9999 0.0000 0.0000 8381.4921 99999999.9999 299.2592 99999999.9999 99999999.9999 298.5338 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170050 3.34269e+13 -2.73279e+08 1687.72 -4.69634e+13 7.70908e+07 -418.599 3.72944e+13 3.95001e+07 13275.2 GPRESSURE: 170050 3.34269e+13 -2.73279e+08 1734.45 -4.69634e+13 7.70909e+07 -498.128 3.72944e+13 3.95e+07 13273.2 PRESSAVG: 170050 3.34269e+13 -2.73278e+08 1649.11 -4.69634e+13 7.70912e+07 -1210.91 3.72944e+13 3.94998e+07 14313.1 GPRESSAVG: 170050 3.34269e+13 -2.73278e+08 1650.99 -4.69634e+13 7.70912e+07 -1212.45 3.72944e+13 3.94998e+07 14309.1 ENERGY: 170050 7191.5127 13035.5357 5805.7453 88.4555 -31463.0271 99999999.9999 0.0000 0.0000 8321.8742 99999999.9999 297.1305 99999999.9999 99999999.9999 297.9616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170100 3.34269e+13 -2.73279e+08 1995.07 -4.69634e+13 7.70909e+07 -1011.25 3.72944e+13 3.94989e+07 14410 GPRESSURE: 170100 3.34269e+13 -2.73279e+08 2031.45 -4.69634e+13 7.70909e+07 -981.357 3.72944e+13 3.9499e+07 14374.4 PRESSAVG: 170100 3.34269e+13 -2.73279e+08 1897.06 -4.69634e+13 7.70916e+07 -1320.61 3.72944e+13 3.94995e+07 14541.9 GPRESSAVG: 170100 3.34269e+13 -2.73279e+08 1895.96 -4.69634e+13 7.70916e+07 -1320.89 3.72944e+13 3.94995e+07 14541.3 ENERGY: 170100 7221.5119 13011.4178 5799.9448 90.6550 -31473.7298 99999999.9999 0.0000 0.0000 8459.1692 99999999.9999 302.0326 99999999.9999 99999999.9999 299.6534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170150 3.34269e+13 -2.73279e+08 1983.99 -4.69634e+13 7.70928e+07 -1340.86 3.72944e+13 3.9499e+07 14218.9 GPRESSURE: 170150 3.34269e+13 -2.7328e+08 2054.18 -4.69634e+13 7.70928e+07 -1371.91 3.72944e+13 3.9499e+07 14189.8 PRESSAVG: 170150 3.34269e+13 -2.73279e+08 2038.22 -4.69634e+13 7.70916e+07 -1261.24 3.72944e+13 3.94992e+07 14208.7 GPRESSAVG: 170150 3.34269e+13 -2.73279e+08 2039.51 -4.69634e+13 7.70916e+07 -1263.55 3.72944e+13 3.94992e+07 14201.2 ENERGY: 170150 7168.7160 12985.0899 5816.3390 111.1382 -31475.2845 99999999.9999 0.0000 0.0000 8408.6227 99999999.9999 300.2279 99999999.9999 99999999.9999 298.5660 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170200 3.34269e+13 -2.73279e+08 2102.95 -4.69634e+13 7.70918e+07 -1807.74 3.72944e+13 3.94997e+07 13581.3 GPRESSURE: 170200 3.34269e+13 -2.73279e+08 2143.77 -4.69634e+13 7.70918e+07 -1730.13 3.72944e+13 3.94997e+07 13604.1 PRESSAVG: 170200 3.34269e+13 -2.73279e+08 1931.99 -4.69634e+13 7.70913e+07 -1519.72 3.72944e+13 3.94994e+07 14483.2 GPRESSAVG: 170200 3.34269e+13 -2.73279e+08 1931.53 -4.69634e+13 7.70913e+07 -1514.61 3.72944e+13 3.94994e+07 14478.6 ENERGY: 170200 7149.8668 13069.7333 5791.6692 89.7188 -31489.6036 99999999.9999 0.0000 0.0000 8441.5384 99999999.9999 301.4031 99999999.9999 99999999.9999 299.1886 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170250 3.34269e+13 -2.73279e+08 1342.31 -4.69634e+13 7.70914e+07 -1423.53 3.72944e+13 3.94971e+07 14622.8 GPRESSURE: 170250 3.34269e+13 -2.73279e+08 1244.29 -4.69634e+13 7.70914e+07 -1438.67 3.72944e+13 3.94971e+07 14580 PRESSAVG: 170250 3.34269e+13 -2.73279e+08 1957.64 -4.69634e+13 7.70916e+07 -1291.39 3.72944e+13 3.94992e+07 13943.6 GPRESSAVG: 170250 3.34269e+13 -2.73279e+08 1954.86 -4.69634e+13 7.70915e+07 -1292.88 3.72944e+13 3.94992e+07 13941.6 ENERGY: 170250 7151.3076 13067.9640 5811.3030 85.8167 -31446.8596 99999999.9999 0.0000 0.0000 8392.5631 99999999.9999 299.6545 99999999.9999 99999999.9999 299.1590 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170300 3.34269e+13 -2.73279e+08 1813.73 -4.69634e+13 7.70915e+07 -1366.83 3.72944e+13 3.95011e+07 13659.8 GPRESSURE: 170300 3.34269e+13 -2.73279e+08 1828.92 -4.69634e+13 7.70915e+07 -1340.89 3.72944e+13 3.9501e+07 13703.6 PRESSAVG: 170300 3.34269e+13 -2.73279e+08 2048.19 -4.69634e+13 7.70915e+07 -1343.6 3.72944e+13 3.94997e+07 14308.9 GPRESSAVG: 170300 3.34269e+13 -2.73279e+08 2050.83 -4.69634e+13 7.70915e+07 -1342.05 3.72944e+13 3.94997e+07 14307.3 ENERGY: 170300 7220.9683 12992.7196 5821.7047 85.5289 -31458.0220 99999999.9999 0.0000 0.0000 8349.2265 99999999.9999 298.1071 99999999.9999 99999999.9999 298.2150 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170350 3.34269e+13 -2.73278e+08 2081.64 -4.69634e+13 7.70916e+07 -1178.84 3.72944e+13 3.94999e+07 13846.1 GPRESSURE: 170350 3.34269e+13 -2.73278e+08 2124.94 -4.69634e+13 7.70916e+07 -1225.82 3.72944e+13 3.95e+07 13850.8 PRESSAVG: 170350 3.34269e+13 -2.73278e+08 1733.48 -4.69634e+13 7.70915e+07 -1297.42 3.72944e+13 3.94991e+07 14205.4 GPRESSAVG: 170350 3.34269e+13 -2.73278e+08 1733.97 -4.69634e+13 7.70915e+07 -1296.82 3.72944e+13 3.94991e+07 14202.3 ENERGY: 170350 7224.5791 13028.3681 5806.6842 86.5341 -31456.4346 99999999.9999 0.0000 0.0000 8410.8956 99999999.9999 300.3090 99999999.9999 99999999.9999 300.2318 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170400 3.34269e+13 -2.73279e+08 2570.82 -4.69634e+13 7.70907e+07 -1036.77 3.72944e+13 3.94995e+07 14361.1 GPRESSURE: 170400 3.34269e+13 -2.73279e+08 2565.51 -4.69634e+13 7.70907e+07 -1047.63 3.72944e+13 3.94995e+07 14319.3 PRESSAVG: 170400 3.34269e+13 -2.73278e+08 2175.21 -4.69634e+13 7.70913e+07 -1259.37 3.72944e+13 3.94991e+07 14834.6 GPRESSAVG: 170400 3.34269e+13 -2.73278e+08 2174.81 -4.69634e+13 7.70913e+07 -1259.36 3.72944e+13 3.94991e+07 14829.7 ENERGY: 170400 7196.8099 12988.8816 5817.9022 104.7070 -31492.6887 99999999.9999 0.0000 0.0000 8380.6234 99999999.9999 299.2281 99999999.9999 99999999.9999 299.0301 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170450 3.34269e+13 -2.73279e+08 1236.11 -4.69634e+13 7.70915e+07 -1586.21 3.72944e+13 3.95011e+07 14142.6 GPRESSURE: 170450 3.34269e+13 -2.73279e+08 1220.39 -4.69634e+13 7.70915e+07 -1542.64 3.72944e+13 3.9501e+07 14108.2 PRESSAVG: 170450 3.34269e+13 -2.73278e+08 1535.91 -4.69634e+13 7.70915e+07 -992.801 3.72944e+13 3.94996e+07 14041 GPRESSAVG: 170450 3.34269e+13 -2.73278e+08 1537.02 -4.69634e+13 7.70915e+07 -990.416 3.72944e+13 3.94996e+07 14035.9 ENERGY: 170450 7171.1544 13006.4664 5839.1238 104.3533 -31483.9337 99999999.9999 0.0000 0.0000 8279.6821 99999999.9999 295.6241 99999999.9999 99999999.9999 297.3157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170500 3.34269e+13 -2.73279e+08 1527.47 -4.69634e+13 7.70913e+07 -1486.25 3.72944e+13 3.94994e+07 14382.7 GPRESSURE: 170500 3.34269e+13 -2.73279e+08 1604.35 -4.69634e+13 7.70913e+07 -1526.4 3.72944e+13 3.94994e+07 14403.2 PRESSAVG: 170500 3.34269e+13 -2.73279e+08 1992.88 -4.69634e+13 7.70913e+07 -1140.68 3.72944e+13 3.94994e+07 14130.1 GPRESSAVG: 170500 3.34269e+13 -2.73279e+08 1996.52 -4.69634e+13 7.70913e+07 -1143.85 3.72944e+13 3.94994e+07 14125.5 TIMING: 170500 CPU: 5728.07, 0.0331588/step Wall: 5728.07, 0.0331588/step, 0.741468 hours remaining, 71654 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170500 7210.9718 13001.2810 5845.2279 90.4088 -31471.4533 99999999.9999 0.0000 0.0000 8263.4374 99999999.9999 295.0440 99999999.9999 99999999.9999 296.5670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170550 3.34269e+13 -2.73279e+08 2288.91 -4.69634e+13 7.70913e+07 -1291.76 3.72944e+13 3.94977e+07 14558 GPRESSURE: 170550 3.34269e+13 -2.73279e+08 2222.02 -4.69634e+13 7.70913e+07 -1260.87 3.72944e+13 3.94977e+07 14516.7 PRESSAVG: 170550 3.34269e+13 -2.73279e+08 1844.35 -4.69634e+13 7.70914e+07 -1494.85 3.72944e+13 3.94989e+07 14490.6 GPRESSAVG: 170550 3.34269e+13 -2.73279e+08 1847.1 -4.69634e+13 7.70914e+07 -1494.89 3.72944e+13 3.94989e+07 14491.5 ENERGY: 170550 7204.5900 13036.1329 5784.6201 91.8354 -31505.0823 99999999.9999 0.0000 0.0000 8462.6046 99999999.9999 302.1553 99999999.9999 99999999.9999 297.1754 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170600 3.34269e+13 -2.73278e+08 1709.28 -4.69634e+13 7.70918e+07 -1957.86 3.72944e+13 3.94986e+07 13988.2 GPRESSURE: 170600 3.34269e+13 -2.73278e+08 1697.36 -4.69634e+13 7.70917e+07 -2035.56 3.72944e+13 3.94987e+07 14017.7 PRESSAVG: 170600 3.34269e+13 -2.73279e+08 2113.36 -4.69634e+13 7.70915e+07 -1129 3.72944e+13 3.94994e+07 14360.8 GPRESSAVG: 170600 3.34269e+13 -2.73279e+08 2106.25 -4.69634e+13 7.70915e+07 -1133.45 3.72944e+13 3.94994e+07 14357.7 ENERGY: 170600 7212.2324 12976.6353 5776.2643 83.9228 -31470.7517 99999999.9999 0.0000 0.0000 8401.6909 99999999.9999 299.9804 99999999.9999 99999999.9999 298.8877 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170650 3.34269e+13 -2.73279e+08 2071.63 -4.69634e+13 7.70915e+07 -1772.81 3.72944e+13 3.94994e+07 14163.3 GPRESSURE: 170650 3.34269e+13 -2.73279e+08 2109.79 -4.69634e+13 7.70915e+07 -1763.09 3.72944e+13 3.94994e+07 14181 PRESSAVG: 170650 3.34269e+13 -2.73279e+08 1860.97 -4.69634e+13 7.70914e+07 -1365.45 3.72944e+13 3.94993e+07 13969.6 GPRESSAVG: 170650 3.34269e+13 -2.73279e+08 1864.74 -4.69634e+13 7.70914e+07 -1364.06 3.72944e+13 3.94993e+07 13964.1 ENERGY: 170650 7192.9841 12997.5458 5791.6984 86.8953 -31490.2419 99999999.9999 0.0000 0.0000 8425.9195 99999999.9999 300.8454 99999999.9999 99999999.9999 298.6924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170700 3.34269e+13 -2.73278e+08 1683.11 -4.69634e+13 7.70915e+07 -1088.51 3.72944e+13 3.94981e+07 13820.1 GPRESSURE: 170700 3.34269e+13 -2.73278e+08 1646.86 -4.69634e+13 7.70915e+07 -1082.97 3.72944e+13 3.94981e+07 13767.4 PRESSAVG: 170700 3.34269e+13 -2.73278e+08 1908.42 -4.69634e+13 7.70913e+07 -1362.75 3.72944e+13 3.94994e+07 14275.1 GPRESSAVG: 170700 3.34269e+13 -2.73278e+08 1906.16 -4.69634e+13 7.70913e+07 -1363.16 3.72944e+13 3.94994e+07 14274.7 ENERGY: 170700 7205.9143 13091.2043 5796.8233 84.5370 -31494.3882 99999999.9999 0.0000 0.0000 8425.9708 99999999.9999 300.8473 99999999.9999 99999999.9999 299.9064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170750 3.34269e+13 -2.73279e+08 2006.86 -4.69634e+13 7.70912e+07 -964.19 3.72944e+13 3.95001e+07 14285.8 GPRESSURE: 170750 3.34269e+13 -2.73279e+08 2020.04 -4.69634e+13 7.70911e+07 -973.368 3.72944e+13 3.95e+07 14321.6 PRESSAVG: 170750 3.34269e+13 -2.73278e+08 2214.01 -4.69634e+13 7.70913e+07 -970.731 3.72944e+13 3.94996e+07 14407.9 GPRESSAVG: 170750 3.34269e+13 -2.73278e+08 2210.98 -4.69634e+13 7.70913e+07 -973.076 3.72944e+13 3.94996e+07 14404.7 ENERGY: 170750 7210.5467 13053.5300 5788.8309 93.9430 -31488.1769 99999999.9999 0.0000 0.0000 8353.0813 99999999.9999 298.2448 99999999.9999 99999999.9999 300.0477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170800 3.34269e+13 -2.7328e+08 1231.5 -4.69634e+13 7.70918e+07 -1070.48 3.72944e+13 3.94991e+07 14111 GPRESSURE: 170800 3.34269e+13 -2.7328e+08 1307.38 -4.69634e+13 7.70918e+07 -1069.45 3.72944e+13 3.94992e+07 14137.8 PRESSAVG: 170800 3.34269e+13 -2.73279e+08 1785.87 -4.69634e+13 7.70915e+07 -1275.07 3.72944e+13 3.94996e+07 14187.8 GPRESSAVG: 170800 3.34269e+13 -2.73279e+08 1791.18 -4.69634e+13 7.70915e+07 -1272.73 3.72944e+13 3.94996e+07 14186.5 ENERGY: 170800 7171.0189 13071.2754 5833.6138 90.5319 -31435.4896 99999999.9999 0.0000 0.0000 8320.0497 99999999.9999 297.0654 99999999.9999 99999999.9999 299.9714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170850 3.34269e+13 -2.73278e+08 1646.27 -4.69634e+13 7.70917e+07 -1411.01 3.72944e+13 3.94992e+07 14494.9 GPRESSURE: 170850 3.34269e+13 -2.73278e+08 1669.69 -4.69634e+13 7.70917e+07 -1409.05 3.72944e+13 3.94992e+07 14460.7 PRESSAVG: 170850 3.34269e+13 -2.73279e+08 1944.48 -4.69634e+13 7.70918e+07 -1271.57 3.72944e+13 3.94991e+07 14244.6 GPRESSAVG: 170850 3.34269e+13 -2.73279e+08 1948.81 -4.69634e+13 7.70918e+07 -1270.45 3.72944e+13 3.94991e+07 14239.3 ENERGY: 170850 7199.9259 13078.7759 5759.5542 96.0162 -31415.4793 99999999.9999 0.0000 0.0000 8377.0486 99999999.9999 299.1005 99999999.9999 99999999.9999 298.0973 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170900 3.34269e+13 -2.73277e+08 2739.58 -4.69634e+13 7.70914e+07 -1577.19 3.72944e+13 3.95003e+07 13633.8 GPRESSURE: 170900 3.34269e+13 -2.73277e+08 2708.92 -4.69634e+13 7.70914e+07 -1502.95 3.72944e+13 3.95003e+07 13610.3 PRESSAVG: 170900 3.34269e+13 -2.73278e+08 1751.78 -4.69634e+13 7.70914e+07 -1547.43 3.72944e+13 3.94991e+07 14297.4 GPRESSAVG: 170900 3.34269e+13 -2.73278e+08 1750.52 -4.69634e+13 7.70914e+07 -1547.07 3.72944e+13 3.94991e+07 14293.6 ENERGY: 170900 7184.2579 13159.0234 5817.7898 97.4414 -31458.0487 99999999.9999 0.0000 0.0000 8275.8715 99999999.9999 295.4880 99999999.9999 99999999.9999 298.9023 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 170950 3.34269e+13 -2.73278e+08 1933.19 -4.69634e+13 7.70913e+07 -809.72 3.72944e+13 3.94996e+07 14692.7 GPRESSURE: 170950 3.34269e+13 -2.73278e+08 1930.07 -4.69634e+13 7.70913e+07 -860.972 3.72944e+13 3.94996e+07 14715.6 PRESSAVG: 170950 3.34269e+13 -2.73278e+08 1898.01 -4.69634e+13 7.70914e+07 -1244.74 3.72944e+13 3.94992e+07 14545.2 GPRESSAVG: 170950 3.34269e+13 -2.73278e+08 1899.51 -4.69634e+13 7.70914e+07 -1249.23 3.72944e+13 3.94992e+07 14541 ENERGY: 170950 7228.5947 13087.2258 5818.2462 96.4239 -31472.1194 99999999.9999 0.0000 0.0000 8303.5220 99999999.9999 296.4753 99999999.9999 99999999.9999 297.9671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 3.34269e+13 -2.73278e+08 1821.96 -4.69634e+13 7.70922e+07 -1545.04 3.72944e+13 3.94985e+07 14232 GPRESSURE: 171000 3.34269e+13 -2.73278e+08 1765.83 -4.69634e+13 7.70923e+07 -1624.9 3.72944e+13 3.94985e+07 14157.1 PRESSAVG: 171000 3.34269e+13 -2.73278e+08 2014.23 -4.69634e+13 7.70913e+07 -1078.46 3.72944e+13 3.94991e+07 14005.5 GPRESSAVG: 171000 3.34269e+13 -2.73278e+08 2012.83 -4.69634e+13 7.70913e+07 -1078.09 3.72944e+13 3.9499e+07 14002.8 TIMING: 171000 CPU: 5744.77, 0.0333856/step Wall: 5744.77, 0.0333856/step, 0.741902 hours remaining, 71895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 171000 7233.1574 12985.5148 5836.2699 96.2215 -31486.9721 99999999.9999 0.0000 0.0000 8367.1423 99999999.9999 298.7468 99999999.9999 99999999.9999 298.5219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 PRESSURE: 171050 3.34269e+13 -2.73278e+08 1662.88 -4.69634e+13 7.70917e+07 -962.462 3.72944e+13 3.95001e+07 14463.3 GPRESSURE: 171050 3.34269e+13 -2.73278e+08 1665 -4.69634e+13 7.70917e+07 -1025.16 3.72944e+13 3.95e+07 14452.1 PRESSAVG: 171050 3.34269e+13 -2.73279e+08 2137.18 -4.69634e+13 7.70916e+07 -1119.84 3.72944e+13 3.94991e+07 14216.8 GPRESSAVG: 171050 3.34269e+13 -2.73279e+08 2132.06 -4.69634e+13 7.70916e+07 -1117.97 3.72944e+13 3.94991e+07 14216 ENERGY: 171050 7107.2981 13004.6500 5837.7705 90.3087 -31465.3007 99999999.9999 0.0000 0.0000 8309.5457 99999999.9999 296.6903 99999999.9999 99999999.9999 297.3540 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171100 3.34269e+13 -2.73278e+08 1853.11 -4.69634e+13 7.70917e+07 -1006.76 3.72944e+13 3.94989e+07 14180.3 GPRESSURE: 171100 3.34269e+13 -2.73278e+08 1816.45 -4.69634e+13 7.70917e+07 -945.277 3.72944e+13 3.94989e+07 14194.4 PRESSAVG: 171100 3.34269e+13 -2.73279e+08 1740.91 -4.69634e+13 7.70918e+07 -1356.55 3.72944e+13 3.94996e+07 14296.9 GPRESSAVG: 171100 3.34269e+13 -2.73279e+08 1739.39 -4.69634e+13 7.70918e+07 -1353.7 3.72944e+13 3.94996e+07 14291.1 ENERGY: 171100 7182.0689 13032.2305 5791.8122 96.2858 -31473.6231 99999999.9999 0.0000 0.0000 8338.4231 99999999.9999 297.7214 99999999.9999 99999999.9999 297.2710 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171150 3.34269e+13 -2.7328e+08 672.492 -4.69634e+13 7.70918e+07 -910.613 3.72944e+13 3.94987e+07 15580.6 GPRESSURE: 171150 3.34269e+13 -2.7328e+08 635.05 -4.69634e+13 7.70918e+07 -947.896 3.72944e+13 3.94987e+07 15624.7 PRESSAVG: 171150 3.34269e+13 -2.73279e+08 2066.59 -4.69634e+13 7.70913e+07 -1378.2 3.72944e+13 3.94993e+07 14292.1 GPRESSAVG: 171150 3.34269e+13 -2.73279e+08 2068.94 -4.69634e+13 7.70913e+07 -1382.33 3.72944e+13 3.94993e+07 14291.4 ENERGY: 171150 7183.2088 13058.0991 5784.8530 80.3769 -31500.8379 99999999.9999 0.0000 0.0000 8409.8599 99999999.9999 300.2720 99999999.9999 99999999.9999 299.8384 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171200 3.34269e+13 -2.73279e+08 2676.47 -4.69634e+13 7.70908e+07 -963.37 3.72944e+13 3.94981e+07 14143.7 GPRESSURE: 171200 3.34269e+13 -2.73279e+08 2530.52 -4.69634e+13 7.70908e+07 -917.018 3.72944e+13 3.94981e+07 14163.5 PRESSAVG: 171200 3.34269e+13 -2.73279e+08 1749.6 -4.69634e+13 7.70915e+07 -1320.05 3.72944e+13 3.94993e+07 14224.1 GPRESSAVG: 171200 3.34269e+13 -2.73279e+08 1747.68 -4.69634e+13 7.70914e+07 -1317.26 3.72944e+13 3.94993e+07 14219.4 ENERGY: 171200 7201.6973 13013.7414 5839.5265 85.7946 -31485.0021 99999999.9999 0.0000 0.0000 8337.7010 99999999.9999 297.6956 99999999.9999 99999999.9999 298.9801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171250 3.34269e+13 -2.73278e+08 1430.86 -4.69634e+13 7.70921e+07 -701.603 3.72944e+13 3.9499e+07 14361.9 GPRESSURE: 171250 3.34269e+13 -2.73278e+08 1440.68 -4.69634e+13 7.70921e+07 -618.76 3.72944e+13 3.9499e+07 14404.9 PRESSAVG: 171250 3.34269e+13 -2.73279e+08 1944.93 -4.69634e+13 7.70913e+07 -1288.54 3.72944e+13 3.94987e+07 14374.8 GPRESSAVG: 171250 3.34269e+13 -2.73279e+08 1945.64 -4.69634e+13 7.70913e+07 -1285.85 3.72944e+13 3.94987e+07 14370.3 ENERGY: 171250 7233.9951 12950.2054 5817.3166 107.5562 -31500.3853 99999999.9999 0.0000 0.0000 8370.9630 99999999.9999 298.8832 99999999.9999 99999999.9999 299.0221 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171300 3.34269e+13 -2.73279e+08 1944.23 -4.69634e+13 7.70922e+07 -1569.43 3.72944e+13 3.94994e+07 14932.3 GPRESSURE: 171300 3.34269e+13 -2.73279e+08 1937.56 -4.69634e+13 7.70922e+07 -1572.59 3.72944e+13 3.94994e+07 14975.2 PRESSAVG: 171300 3.34269e+13 -2.73278e+08 2129.87 -4.69634e+13 7.70918e+07 -1267.24 3.72944e+13 3.94997e+07 14080.6 GPRESSAVG: 171300 3.34269e+13 -2.73278e+08 2130.56 -4.69634e+13 7.70918e+07 -1269.65 3.72944e+13 3.94997e+07 14077.8 ENERGY: 171300 7241.6911 13046.2709 5801.8028 87.0518 -31493.3722 99999999.9999 0.0000 0.0000 8439.8003 99999999.9999 301.3410 99999999.9999 99999999.9999 299.3671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171350 3.34269e+13 -2.73278e+08 2292.89 -4.69634e+13 7.70917e+07 -1330.96 3.72944e+13 3.9501e+07 13848.7 GPRESSURE: 171350 3.34269e+13 -2.73278e+08 2313.26 -4.69634e+13 7.70917e+07 -1286.71 3.72944e+13 3.9501e+07 13795 PRESSAVG: 171350 3.34269e+13 -2.73278e+08 1875.34 -4.69634e+13 7.70915e+07 -1346.47 3.72944e+13 3.94992e+07 14138.6 GPRESSAVG: 171350 3.34269e+13 -2.73278e+08 1879.27 -4.69634e+13 7.70915e+07 -1347.52 3.72944e+13 3.94992e+07 14133.3 ENERGY: 171350 7212.1103 13058.5103 5792.1629 97.4283 -31473.4052 99999999.9999 0.0000 0.0000 8393.0117 99999999.9999 299.6705 99999999.9999 99999999.9999 300.0428 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171400 3.34269e+13 -2.73278e+08 1592.25 -4.69634e+13 7.70928e+07 -1641.43 3.72944e+13 3.94999e+07 14202.2 GPRESSURE: 171400 3.34269e+13 -2.73278e+08 1588.51 -4.69634e+13 7.70928e+07 -1621.19 3.72944e+13 3.94999e+07 14206.4 PRESSAVG: 171400 3.34269e+13 -2.73279e+08 1867.33 -4.69634e+13 7.70917e+07 -1171.88 3.72944e+13 3.94995e+07 14440.7 GPRESSAVG: 171400 3.34269e+13 -2.73279e+08 1862.7 -4.69634e+13 7.70917e+07 -1170.41 3.72944e+13 3.94995e+07 14435.2 ENERGY: 171400 7208.6430 13089.0689 5783.8933 101.3231 -31460.0886 99999999.9999 0.0000 0.0000 8352.4431 99999999.9999 298.2220 99999999.9999 99999999.9999 300.4705 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171450 3.34269e+13 -2.73279e+08 1866.24 -4.69634e+13 7.70911e+07 -1366.28 3.72944e+13 3.95004e+07 14801.3 GPRESSURE: 171450 3.34269e+13 -2.73279e+08 1824.13 -4.69634e+13 7.70911e+07 -1372.08 3.72944e+13 3.95004e+07 14877.7 PRESSAVG: 171450 3.34269e+13 -2.73279e+08 1801.88 -4.69634e+13 7.70916e+07 -1234.31 3.72944e+13 3.94993e+07 14198.8 GPRESSAVG: 171450 3.34269e+13 -2.73279e+08 1802.73 -4.69634e+13 7.70916e+07 -1236.64 3.72944e+13 3.94993e+07 14199 ENERGY: 171450 7160.9847 12892.0656 5813.4011 89.7178 -31468.6523 99999999.9999 0.0000 0.0000 8534.8869 99999999.9999 304.7361 99999999.9999 99999999.9999 299.9959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171500 3.34269e+13 -2.73279e+08 1683.71 -4.69634e+13 7.70914e+07 -804.601 3.72944e+13 3.94981e+07 14442.7 GPRESSURE: 171500 3.34269e+13 -2.73279e+08 1608.35 -4.69634e+13 7.70914e+07 -803.16 3.72944e+13 3.94982e+07 14437.5 PRESSAVG: 171500 3.34269e+13 -2.73278e+08 2005.76 -4.69634e+13 7.7091e+07 -1490.49 3.72944e+13 3.94992e+07 14190.8 GPRESSAVG: 171500 3.34269e+13 -2.73278e+08 2002.36 -4.69634e+13 7.70909e+07 -1490.64 3.72944e+13 3.94992e+07 14189.7 TIMING: 171500 CPU: 5761.43, 0.0333158/step Wall: 5761.43, 0.0333158/step, 0.735724 hours remaining, 71659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 171500 7181.5617 13067.4377 5814.1191 94.7088 -31464.8751 99999999.9999 0.0000 0.0000 8347.3538 99999999.9999 298.0403 99999999.9999 99999999.9999 299.3674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171550 3.34269e+13 -2.73278e+08 2743.03 -4.69634e+13 7.70911e+07 -537.506 3.72944e+13 3.95001e+07 14819.6 GPRESSURE: 171550 3.34269e+13 -2.73278e+08 2710.19 -4.69634e+13 7.70911e+07 -474.244 3.72944e+13 3.95002e+07 14770.3 PRESSAVG: 171550 3.34269e+13 -2.73279e+08 1924.52 -4.69634e+13 7.70917e+07 -1251.12 3.72944e+13 3.94992e+07 14302 GPRESSAVG: 171550 3.34269e+13 -2.73279e+08 1925.28 -4.69634e+13 7.70917e+07 -1248.72 3.72944e+13 3.94992e+07 14293.5 ENERGY: 171550 7183.0207 13065.5257 5782.0876 92.4015 -31485.8802 99999999.9999 0.0000 0.0000 8401.8953 99999999.9999 299.9877 99999999.9999 99999999.9999 300.6763 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171600 3.34269e+13 -2.73279e+08 2271.62 -4.69634e+13 7.70921e+07 -900.227 3.72944e+13 3.95002e+07 14498.4 GPRESSURE: 171600 3.34269e+13 -2.73279e+08 2208.98 -4.69634e+13 7.70922e+07 -891.92 3.72944e+13 3.95002e+07 14483.3 PRESSAVG: 171600 3.34269e+13 -2.73279e+08 1894.71 -4.69634e+13 7.70916e+07 -1118.37 3.72944e+13 3.94992e+07 14318.6 GPRESSAVG: 171600 3.34269e+13 -2.73279e+08 1890.82 -4.69634e+13 7.70916e+07 -1119.94 3.72944e+13 3.94992e+07 14314 ENERGY: 171600 7194.5358 13004.1854 5761.3444 100.0547 -31468.1999 99999999.9999 0.0000 0.0000 8561.7092 99999999.9999 305.6938 99999999.9999 99999999.9999 301.3957 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171650 3.34269e+13 -2.73279e+08 1742.16 -4.69634e+13 7.70918e+07 -1570.01 3.72944e+13 3.94997e+07 13968.8 GPRESSURE: 171650 3.34269e+13 -2.73279e+08 1741.26 -4.69634e+13 7.70918e+07 -1533.29 3.72944e+13 3.94997e+07 14045 PRESSAVG: 171650 3.34269e+13 -2.73279e+08 2234.04 -4.69634e+13 7.70913e+07 -1016.24 3.72944e+13 3.94994e+07 14214.1 GPRESSAVG: 171650 3.34269e+13 -2.73279e+08 2233.59 -4.69634e+13 7.70913e+07 -1018.76 3.72944e+13 3.94994e+07 14214.5 ENERGY: 171650 7224.9184 13094.2859 5770.9846 94.9396 -31479.7433 99999999.9999 0.0000 0.0000 8422.1179 99999999.9999 300.7097 99999999.9999 99999999.9999 301.7826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171700 3.34269e+13 -2.73278e+08 1929.44 -4.69634e+13 7.70919e+07 -1594.89 3.72944e+13 3.94981e+07 14022.8 GPRESSURE: 171700 3.34269e+13 -2.73278e+08 1982.2 -4.69634e+13 7.70919e+07 -1575.39 3.72944e+13 3.94981e+07 13991.5 PRESSAVG: 171700 3.34269e+13 -2.73278e+08 1850.81 -4.69634e+13 7.70914e+07 -1670.14 3.72944e+13 3.9499e+07 14581.8 GPRESSAVG: 171700 3.34269e+13 -2.73278e+08 1850.97 -4.69634e+13 7.70914e+07 -1668.76 3.72944e+13 3.9499e+07 14576.4 ENERGY: 171700 7276.2283 13182.5507 5761.4765 100.8073 -31511.2178 99999999.9999 0.0000 0.0000 8423.8752 99999999.9999 300.7724 99999999.9999 99999999.9999 302.3065 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171750 3.34269e+13 -2.73279e+08 1480.61 -4.69634e+13 7.70912e+07 -1243.17 3.72944e+13 3.94997e+07 15984.2 GPRESSURE: 171750 3.34269e+13 -2.73279e+08 1457.39 -4.69634e+13 7.70912e+07 -1214.31 3.72944e+13 3.94996e+07 16012 PRESSAVG: 171750 3.34269e+13 -2.73279e+08 2022.96 -4.69634e+13 7.70918e+07 -1104.17 3.72944e+13 3.94996e+07 14248.3 GPRESSAVG: 171750 3.34269e+13 -2.73279e+08 2021.2 -4.69634e+13 7.70918e+07 -1103.33 3.72944e+13 3.94996e+07 14247.4 ENERGY: 171750 7235.6316 12959.1193 5792.1506 100.1367 -31506.9657 99999999.9999 0.0000 0.0000 8528.0270 99999999.9999 304.4912 99999999.9999 99999999.9999 301.6597 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171800 3.34269e+13 -2.73279e+08 2254.87 -4.69634e+13 7.70903e+07 -1011.81 3.72944e+13 3.94986e+07 13814.6 GPRESSURE: 171800 3.34269e+13 -2.73279e+08 2349.85 -4.69634e+13 7.70903e+07 -1000.38 3.72944e+13 3.94985e+07 13865.8 PRESSAVG: 171800 3.34269e+13 -2.73279e+08 1953.9 -4.69634e+13 7.70915e+07 -1187.51 3.72944e+13 3.94992e+07 14157.2 GPRESSAVG: 171800 3.34269e+13 -2.73279e+08 1954.51 -4.69634e+13 7.70915e+07 -1189.08 3.72944e+13 3.94992e+07 14153.9 ENERGY: 171800 7197.9268 12946.9513 5783.3335 92.4723 -31505.0730 99999999.9999 0.0000 0.0000 8504.9836 99999999.9999 303.6684 99999999.9999 99999999.9999 300.5373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171850 3.34269e+13 -2.73278e+08 2101.98 -4.69634e+13 7.70899e+07 -792.033 3.72944e+13 3.95001e+07 14704.5 GPRESSURE: 171850 3.34269e+13 -2.73278e+08 2099.3 -4.69634e+13 7.709e+07 -743.54 3.72944e+13 3.95001e+07 14671.3 PRESSAVG: 171850 3.34269e+13 -2.73278e+08 1779.51 -4.69634e+13 7.70916e+07 -1391.81 3.72944e+13 3.95e+07 14627.9 GPRESSAVG: 171850 3.34269e+13 -2.73278e+08 1779.97 -4.69634e+13 7.70916e+07 -1388.66 3.72944e+13 3.94999e+07 14623.5 ENERGY: 171850 7225.1178 13067.0069 5779.0285 104.8477 -31481.8495 99999999.9999 0.0000 0.0000 8360.3963 99999999.9999 298.5059 99999999.9999 99999999.9999 299.4485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171900 3.34269e+13 -2.73279e+08 1457.98 -4.69634e+13 7.7092e+07 -843.298 3.72944e+13 3.94993e+07 14126.8 GPRESSURE: 171900 3.34269e+13 -2.73278e+08 1426.38 -4.69634e+13 7.70919e+07 -799.579 3.72944e+13 3.94993e+07 14195.3 PRESSAVG: 171900 3.34269e+13 -2.73279e+08 1853.06 -4.69634e+13 7.70915e+07 -1202.97 3.72944e+13 3.94992e+07 14427.2 GPRESSAVG: 171900 3.34269e+13 -2.73279e+08 1852.03 -4.69634e+13 7.70915e+07 -1203.03 3.72944e+13 3.94992e+07 14421.6 ENERGY: 171900 7143.6702 13077.2035 5770.5792 90.4650 -31462.2801 99999999.9999 0.0000 0.0000 8371.9471 99999999.9999 298.9184 99999999.9999 99999999.9999 298.5851 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 171950 3.34269e+13 -2.73279e+08 2357.29 -4.69634e+13 7.70925e+07 -1142.4 3.72944e+13 3.94999e+07 14432.7 GPRESSURE: 171950 3.34269e+13 -2.73279e+08 2435.7 -4.69634e+13 7.70926e+07 -1081.24 3.72944e+13 3.94998e+07 14431.7 PRESSAVG: 171950 3.34269e+13 -2.73278e+08 1934.35 -4.69634e+13 7.70915e+07 -1571.13 3.72944e+13 3.94988e+07 13858.8 GPRESSAVG: 171950 3.34269e+13 -2.73278e+08 1936.39 -4.69634e+13 7.70915e+07 -1570.72 3.72944e+13 3.94988e+07 13858 ENERGY: 171950 7219.6764 12954.8109 5802.9546 92.0468 -31492.1173 99999999.9999 0.0000 0.0000 8382.7006 99999999.9999 299.3023 99999999.9999 99999999.9999 299.2872 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172000 3.34269e+13 -2.73279e+08 2036.65 -4.69634e+13 7.70922e+07 -2340.75 3.72944e+13 3.94966e+07 14415 GPRESSURE: 172000 3.34269e+13 -2.73279e+08 2096.08 -4.69634e+13 7.70922e+07 -2322.34 3.72944e+13 3.94965e+07 14444.5 PRESSAVG: 172000 3.34269e+13 -2.73279e+08 2019.36 -4.69634e+13 7.70914e+07 -1159 3.72944e+13 3.94991e+07 14357.3 GPRESSAVG: 172000 3.34269e+13 -2.73279e+08 2019.57 -4.69634e+13 7.70914e+07 -1164.72 3.72944e+13 3.94991e+07 14353.4 TIMING: 172000 CPU: 5778.12, 0.0333844/step Wall: 5778.12, 0.0333844/step, 0.732603 hours remaining, 71802 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172000 7246.6827 13090.1944 5830.7447 90.1920 -31467.1210 99999999.9999 0.0000 0.0000 8250.6905 99999999.9999 294.5889 99999999.9999 99999999.9999 297.9746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172050 3.34269e+13 -2.73279e+08 1547.57 -4.69634e+13 7.70925e+07 -850.654 3.72944e+13 3.94999e+07 13746.5 GPRESSURE: 172050 3.34269e+13 -2.73279e+08 1518.16 -4.69634e+13 7.70925e+07 -872.879 3.72944e+13 3.95e+07 13799.8 PRESSAVG: 172050 3.34269e+13 -2.73278e+08 1924.93 -4.69634e+13 7.70914e+07 -1493.64 3.72944e+13 3.94994e+07 14066.8 GPRESSAVG: 172050 3.34269e+13 -2.73278e+08 1920.89 -4.69634e+13 7.70914e+07 -1492.47 3.72944e+13 3.94994e+07 14062.5 ENERGY: 172050 7184.7291 13076.9308 5847.6425 100.4511 -31481.5317 99999999.9999 0.0000 0.0000 8309.8231 99999999.9999 296.7002 99999999.9999 99999999.9999 297.8879 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172100 3.34269e+13 -2.73278e+08 2080.31 -4.69634e+13 7.70916e+07 -1225.39 3.72944e+13 3.94994e+07 14315.1 GPRESSURE: 172100 3.34269e+13 -2.73278e+08 2060.13 -4.69634e+13 7.70916e+07 -1227.22 3.72944e+13 3.94994e+07 14299.7 PRESSAVG: 172100 3.34269e+13 -2.73279e+08 1966.25 -4.69634e+13 7.70915e+07 -1140.78 3.72944e+13 3.94991e+07 14276.6 GPRESSAVG: 172100 3.34269e+13 -2.73279e+08 1964.24 -4.69634e+13 7.70915e+07 -1136.38 3.72944e+13 3.94991e+07 14275.3 ENERGY: 172100 7181.5582 13128.9807 5761.6937 90.8353 -31496.4877 99999999.9999 0.0000 0.0000 8345.9237 99999999.9999 297.9892 99999999.9999 99999999.9999 298.8130 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172150 3.34269e+13 -2.73278e+08 2030.9 -4.69634e+13 7.70903e+07 -1027.74 3.72944e+13 3.94984e+07 13994.9 GPRESSURE: 172150 3.34269e+13 -2.73278e+08 2084.33 -4.69634e+13 7.70904e+07 -1064.66 3.72944e+13 3.94984e+07 13998.7 PRESSAVG: 172150 3.34269e+13 -2.73278e+08 1834.19 -4.69634e+13 7.70917e+07 -1213.56 3.72944e+13 3.94994e+07 14298 GPRESSAVG: 172150 3.34269e+13 -2.73278e+08 1840.64 -4.69634e+13 7.70917e+07 -1217.73 3.72944e+13 3.94994e+07 14294.2 ENERGY: 172150 7200.4058 13093.7483 5785.3736 89.2903 -31461.4963 99999999.9999 0.0000 0.0000 8411.1466 99999999.9999 300.3180 99999999.9999 99999999.9999 299.1000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172200 3.34269e+13 -2.73279e+08 1943.19 -4.69634e+13 7.70914e+07 -1659.5 3.72944e+13 3.94992e+07 14265.9 GPRESSURE: 172200 3.34269e+13 -2.73279e+08 1971.43 -4.69634e+13 7.70914e+07 -1654.33 3.72944e+13 3.94993e+07 14213.5 PRESSAVG: 172200 3.34269e+13 -2.73279e+08 2067.62 -4.69634e+13 7.70914e+07 -1128.07 3.72944e+13 3.94991e+07 14349.7 GPRESSAVG: 172200 3.34269e+13 -2.73279e+08 2069.75 -4.69634e+13 7.70914e+07 -1127.84 3.72944e+13 3.94991e+07 14345.6 ENERGY: 172200 7222.7738 13034.7010 5768.9907 91.9054 -31480.5553 99999999.9999 0.0000 0.0000 8485.1034 99999999.9999 302.9586 99999999.9999 99999999.9999 300.9193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172250 3.34269e+13 -2.73278e+08 1888.7 -4.69634e+13 7.7091e+07 -1240.76 3.72944e+13 3.94992e+07 15659.7 GPRESSURE: 172250 3.34269e+13 -2.73278e+08 1799.46 -4.69634e+13 7.7091e+07 -1244.88 3.72944e+13 3.94992e+07 15633.5 PRESSAVG: 172250 3.34269e+13 -2.73279e+08 1714.36 -4.69634e+13 7.70914e+07 -1438.13 3.72944e+13 3.94999e+07 14517.6 GPRESSAVG: 172250 3.34269e+13 -2.73279e+08 1706.87 -4.69634e+13 7.70914e+07 -1437.38 3.72944e+13 3.94999e+07 14512.2 ENERGY: 172250 7269.7183 12951.6040 5811.8603 85.7736 -31460.5704 99999999.9999 0.0000 0.0000 8428.2617 99999999.9999 300.9291 99999999.9999 99999999.9999 299.9242 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172300 3.34269e+13 -2.73279e+08 1891.3 -4.69634e+13 7.70922e+07 -1368.65 3.72944e+13 3.95017e+07 13303.4 GPRESSURE: 172300 3.34269e+13 -2.73279e+08 1922.85 -4.69634e+13 7.70921e+07 -1372.66 3.72944e+13 3.95018e+07 13306.8 PRESSAVG: 172300 3.34269e+13 -2.73278e+08 1862.3 -4.69634e+13 7.70911e+07 -1367.81 3.72944e+13 3.94991e+07 14286.9 GPRESSAVG: 172300 3.34269e+13 -2.73278e+08 1868.64 -4.69634e+13 7.70911e+07 -1369.64 3.72944e+13 3.94991e+07 14284.2 ENERGY: 172300 7189.6557 12963.6348 5816.7481 89.8895 -31474.0529 99999999.9999 0.0000 0.0000 8419.3033 99999999.9999 300.6092 99999999.9999 99999999.9999 298.8476 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172350 3.34269e+13 -2.73278e+08 2177.01 -4.69634e+13 7.70924e+07 -1537.74 3.72944e+13 3.94996e+07 13918.9 GPRESSURE: 172350 3.34269e+13 -2.73278e+08 2169.33 -4.69634e+13 7.70924e+07 -1460.13 3.72944e+13 3.94995e+07 13884.9 PRESSAVG: 172350 3.34269e+13 -2.73279e+08 1961.62 -4.69634e+13 7.70916e+07 -1293.65 3.72944e+13 3.94993e+07 14255 GPRESSAVG: 172350 3.34269e+13 -2.73279e+08 1956.87 -4.69634e+13 7.70916e+07 -1287.24 3.72944e+13 3.94993e+07 14257.5 ENERGY: 172350 7239.5311 13058.9894 5814.8402 84.6920 -31493.2787 99999999.9999 0.0000 0.0000 8377.1694 99999999.9999 299.1048 99999999.9999 99999999.9999 299.3439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5817.53 LOAD: AVG 3.02612 MAX 3.17519 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.988603 LDB: TIME 5817.53 LOAD: AVG 3.02612 MAX 3.08603 PROXIES: TOTAL 470 MAXPE 14 MAXPATCH 8 Refine 0.988603 PRESSURE: 172400 3.34269e+13 -2.73278e+08 1186.75 -4.69634e+13 7.70912e+07 -1492.37 3.72944e+13 3.94999e+07 14327.3 GPRESSURE: 172400 3.34269e+13 -2.73278e+08 1223.45 -4.69634e+13 7.70912e+07 -1490.85 3.72944e+13 3.94999e+07 14297.3 PRESSAVG: 172400 3.34269e+13 -2.73279e+08 1947.17 -4.69634e+13 7.70916e+07 -1315.17 3.72944e+13 3.94995e+07 14500.8 GPRESSAVG: 172400 3.34269e+13 -2.73279e+08 1950.68 -4.69634e+13 7.70916e+07 -1319.22 3.72944e+13 3.94995e+07 14492.1 ENERGY: 172400 7223.8648 13031.4072 5782.5287 88.0460 -31463.1641 99999999.9999 0.0000 0.0000 8344.3121 99999999.9999 297.9317 99999999.9999 99999999.9999 299.7456 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172450 3.34269e+13 -2.73279e+08 2147.43 -4.69634e+13 7.70907e+07 -1227.45 3.72944e+13 3.94981e+07 13363 GPRESSURE: 172450 3.34269e+13 -2.73279e+08 2047.85 -4.69634e+13 7.70906e+07 -1233.09 3.72944e+13 3.94981e+07 13371.1 PRESSAVG: 172450 3.34269e+13 -2.73279e+08 2240.99 -4.69634e+13 7.70918e+07 -1184.65 3.72944e+13 3.94989e+07 14182.6 GPRESSAVG: 172450 3.34269e+13 -2.73279e+08 2239.56 -4.69634e+13 7.70918e+07 -1184.16 3.72944e+13 3.94989e+07 14181.7 ENERGY: 172450 7239.6824 13059.8362 5776.5212 90.6677 -31486.3268 99999999.9999 0.0000 0.0000 8384.1497 99999999.9999 299.3541 99999999.9999 99999999.9999 299.3467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172500 3.34269e+13 -2.73279e+08 2044.18 -4.69634e+13 7.70908e+07 -1348.45 3.72944e+13 3.94989e+07 14627.7 GPRESSURE: 172500 3.34269e+13 -2.73279e+08 2092.51 -4.69634e+13 7.70908e+07 -1374.57 3.72944e+13 3.94988e+07 14632.5 PRESSAVG: 172500 3.34269e+13 -2.73279e+08 1832.12 -4.69634e+13 7.70914e+07 -1407.45 3.72944e+13 3.94991e+07 14398.2 GPRESSAVG: 172500 3.34269e+13 -2.73279e+08 1831.31 -4.69634e+13 7.70914e+07 -1408.82 3.72944e+13 3.94991e+07 14392.9 TIMING: 172500 CPU: 5794.94, 0.0336511/step Wall: 5794.94, 0.0336511/step, 0.733781 hours remaining, 71656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172500 7211.1695 13041.9701 5830.3316 97.7638 -31498.7123 99999999.9999 0.0000 0.0000 8320.5866 99999999.9999 297.0845 99999999.9999 99999999.9999 298.9224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172550 3.34269e+13 -2.73279e+08 1544.59 -4.69634e+13 7.70909e+07 -1320.28 3.72944e+13 3.9498e+07 14294.3 GPRESSURE: 172550 3.34269e+13 -2.73279e+08 1640.45 -4.69634e+13 7.70909e+07 -1306.68 3.72944e+13 3.9498e+07 14267.3 PRESSAVG: 172550 3.34269e+13 -2.73279e+08 1676.08 -4.69634e+13 7.70915e+07 -1092.43 3.72944e+13 3.94994e+07 14185.8 GPRESSAVG: 172550 3.34269e+13 -2.73279e+08 1680.42 -4.69634e+13 7.70915e+07 -1091.25 3.72944e+13 3.94994e+07 14183.1 ENERGY: 172550 7201.8549 13011.3735 5754.6288 95.7710 -31465.0433 99999999.9999 0.0000 0.0000 8453.5249 99999999.9999 301.8311 99999999.9999 99999999.9999 299.5879 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172600 3.34269e+13 -2.7328e+08 2031.86 -4.69634e+13 7.70915e+07 -1725.63 3.72944e+13 3.94993e+07 14279.6 GPRESSURE: 172600 3.34269e+13 -2.7328e+08 2008.16 -4.69634e+13 7.70914e+07 -1724.58 3.72944e+13 3.94992e+07 14395.1 PRESSAVG: 172600 3.34269e+13 -2.73279e+08 1850.84 -4.69634e+13 7.70911e+07 -1401.49 3.72944e+13 3.94993e+07 14406.4 GPRESSAVG: 172600 3.34269e+13 -2.73279e+08 1850.16 -4.69634e+13 7.70911e+07 -1402.87 3.72944e+13 3.94993e+07 14406.3 ENERGY: 172600 7207.2796 13077.1268 5788.7254 89.5167 -31508.1314 99999999.9999 0.0000 0.0000 8443.6378 99999999.9999 301.4781 99999999.9999 99999999.9999 301.1224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172650 3.34269e+13 -2.73279e+08 2289.54 -4.69634e+13 7.70919e+07 -1354.72 3.72944e+13 3.94997e+07 14041.2 GPRESSURE: 172650 3.34269e+13 -2.73278e+08 2326.2 -4.69634e+13 7.7092e+07 -1423.21 3.72944e+13 3.94997e+07 14024.5 PRESSAVG: 172650 3.34269e+13 -2.73279e+08 2178.45 -4.69634e+13 7.70916e+07 -1387.32 3.72944e+13 3.94996e+07 14292.4 GPRESSAVG: 172650 3.34269e+13 -2.73279e+08 2183.35 -4.69634e+13 7.70916e+07 -1391.57 3.72944e+13 3.94996e+07 14285.1 ENERGY: 172650 7179.1768 13046.8735 5827.5677 80.7071 -31484.1047 99999999.9999 0.0000 0.0000 8452.5334 99999999.9999 301.7957 99999999.9999 99999999.9999 301.4580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172700 3.34269e+13 -2.73278e+08 2033.41 -4.69634e+13 7.70913e+07 -1516.15 3.72944e+13 3.94992e+07 13628.8 GPRESSURE: 172700 3.34269e+13 -2.73278e+08 2086.89 -4.69634e+13 7.70914e+07 -1570.54 3.72944e+13 3.94991e+07 13586.3 PRESSAVG: 172700 3.34269e+13 -2.73278e+08 1783.99 -4.69634e+13 7.70915e+07 -1296.26 3.72944e+13 3.94993e+07 14057.5 GPRESSAVG: 172700 3.34269e+13 -2.73278e+08 1777.38 -4.69634e+13 7.70915e+07 -1295.96 3.72944e+13 3.94993e+07 14053.6 ENERGY: 172700 7147.0043 13157.3925 5821.1231 98.2784 -31492.6137 99999999.9999 0.0000 0.0000 8381.7427 99999999.9999 299.2681 99999999.9999 99999999.9999 300.7453 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172750 3.34269e+13 -2.73279e+08 1933.98 -4.69634e+13 7.70921e+07 -1377.9 3.72944e+13 3.95004e+07 13892.8 GPRESSURE: 172750 3.34269e+13 -2.73279e+08 1912.2 -4.69634e+13 7.70921e+07 -1357.31 3.72944e+13 3.95004e+07 13935.9 PRESSAVG: 172750 3.34269e+13 -2.73279e+08 2085.79 -4.69634e+13 7.70915e+07 -1022.25 3.72944e+13 3.94996e+07 14336.4 GPRESSAVG: 172750 3.34269e+13 -2.73279e+08 2086.88 -4.69634e+13 7.70915e+07 -1019.88 3.72944e+13 3.94996e+07 14333.7 ENERGY: 172750 7180.0662 13100.3006 5790.1171 87.6820 -31484.8278 99999999.9999 0.0000 0.0000 8542.3172 99999999.9999 305.0014 99999999.9999 99999999.9999 302.9334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172800 3.34269e+13 -2.73278e+08 2607.92 -4.69634e+13 7.7091e+07 -1398.28 3.72944e+13 3.94992e+07 15228.1 GPRESSURE: 172800 3.34269e+13 -2.73278e+08 2595.43 -4.69634e+13 7.7091e+07 -1361.61 3.72944e+13 3.94992e+07 15161.2 PRESSAVG: 172800 3.34269e+13 -2.73278e+08 2008.41 -4.69634e+13 7.70913e+07 -1534.18 3.72944e+13 3.94992e+07 14513.7 GPRESSAVG: 172800 3.34269e+13 -2.73278e+08 2008.76 -4.69634e+13 7.70913e+07 -1535.11 3.72944e+13 3.94992e+07 14512.5 ENERGY: 172800 7244.3859 13119.7669 5779.0307 86.0025 -31477.4104 99999999.9999 0.0000 0.0000 8489.6242 99999999.9999 303.1200 99999999.9999 99999999.9999 302.8557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172850 3.34269e+13 -2.73279e+08 1546.58 -4.69634e+13 7.70922e+07 -1436.88 3.72944e+13 3.95007e+07 14749.4 GPRESSURE: 172850 3.34269e+13 -2.73279e+08 1512.64 -4.69634e+13 7.70922e+07 -1422.42 3.72944e+13 3.95006e+07 14709.2 PRESSAVG: 172850 3.34269e+13 -2.73279e+08 1818.64 -4.69634e+13 7.70916e+07 -1039.67 3.72944e+13 3.94993e+07 14346.9 GPRESSAVG: 172850 3.34269e+13 -2.73279e+08 1815.68 -4.69634e+13 7.70916e+07 -1038.68 3.72944e+13 3.94993e+07 14341.5 ENERGY: 172850 7180.0779 13148.2128 5756.0897 94.9683 -31483.5844 99999999.9999 0.0000 0.0000 8475.8146 99999999.9999 302.6269 99999999.9999 99999999.9999 303.0421 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172900 3.34269e+13 -2.73279e+08 1899.4 -4.69634e+13 7.70911e+07 -1193.44 3.72944e+13 3.94998e+07 13520.7 GPRESSURE: 172900 3.34269e+13 -2.73279e+08 1899.41 -4.69634e+13 7.70911e+07 -1161.22 3.72944e+13 3.94998e+07 13557.5 PRESSAVG: 172900 3.34269e+13 -2.73278e+08 1801.32 -4.69634e+13 7.70916e+07 -1409.71 3.72944e+13 3.94994e+07 14345.8 GPRESSAVG: 172900 3.34269e+13 -2.73278e+08 1803.93 -4.69634e+13 7.70916e+07 -1406.47 3.72944e+13 3.94994e+07 14338.1 ENERGY: 172900 7211.6590 13043.8134 5802.7790 102.8539 -31475.5901 99999999.9999 0.0000 0.0000 8464.8633 99999999.9999 302.2359 99999999.9999 99999999.9999 302.6953 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 172950 3.34269e+13 -2.73278e+08 1908.74 -4.69634e+13 7.70921e+07 -1827.84 3.72944e+13 3.9499e+07 13393.1 GPRESSURE: 172950 3.34269e+13 -2.73278e+08 1899.8 -4.69634e+13 7.7092e+07 -1806.64 3.72944e+13 3.94991e+07 13407 PRESSAVG: 172950 3.34269e+13 -2.73279e+08 2268.84 -4.69634e+13 7.70914e+07 -1166.52 3.72944e+13 3.94993e+07 14204.1 GPRESSAVG: 172950 3.34269e+13 -2.73279e+08 2266.1 -4.69634e+13 7.70914e+07 -1165.41 3.72944e+13 3.94993e+07 14202.2 ENERGY: 172950 7190.9362 13064.7508 5831.9461 90.1000 -31495.1264 99999999.9999 0.0000 0.0000 8546.9704 99999999.9999 305.1675 99999999.9999 99999999.9999 302.5952 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173000 3.34269e+13 -2.73278e+08 2142.85 -4.69634e+13 7.70919e+07 -1617.85 3.72944e+13 3.94994e+07 13805.3 GPRESSURE: 173000 3.34269e+13 -2.73278e+08 2122.55 -4.69634e+13 7.7092e+07 -1575.28 3.72944e+13 3.94994e+07 13818.1 PRESSAVG: 173000 3.34269e+13 -2.73278e+08 1854.59 -4.69634e+13 7.70918e+07 -1249.59 3.72944e+13 3.94992e+07 14137.9 GPRESSAVG: 173000 3.34269e+13 -2.73278e+08 1853.6 -4.69634e+13 7.70918e+07 -1255.9 3.72944e+13 3.94992e+07 14129.7 TIMING: 173000 CPU: 5811.66, 0.0334325/step Wall: 5811.66, 0.0334325/step, 0.724372 hours remaining, 71808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 173000 7208.9524 13016.1791 5765.5172 93.8514 -31479.1321 99999999.9999 0.0000 0.0000 8545.5422 99999999.9999 305.1165 99999999.9999 99999999.9999 302.7885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173050 3.34269e+13 -2.73278e+08 1866.71 -4.69634e+13 7.70913e+07 -1321.9 3.72944e+13 3.95002e+07 14147.6 GPRESSURE: 173050 3.34269e+13 -2.73279e+08 1900.79 -4.69634e+13 7.70913e+07 -1268.89 3.72944e+13 3.95002e+07 14119.8 PRESSAVG: 173050 3.34269e+13 -2.73279e+08 2168.33 -4.69634e+13 7.70917e+07 -1204.08 3.72944e+13 3.94993e+07 14212.6 GPRESSAVG: 173050 3.34269e+13 -2.73279e+08 2168.37 -4.69634e+13 7.70917e+07 -1202.57 3.72944e+13 3.94993e+07 14213.4 ENERGY: 173050 7217.6428 13143.3889 5803.2848 88.1377 -31491.6013 99999999.9999 0.0000 0.0000 8490.1905 99999999.9999 303.1402 99999999.9999 99999999.9999 302.7630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173100 3.34269e+13 -2.73279e+08 2075.41 -4.69634e+13 7.70914e+07 -1121.51 3.72944e+13 3.94987e+07 13814.4 GPRESSURE: 173100 3.34269e+13 -2.73279e+08 2079.27 -4.69634e+13 7.70913e+07 -1210.22 3.72944e+13 3.94986e+07 13833.2 PRESSAVG: 173100 3.34269e+13 -2.73279e+08 1862.01 -4.69634e+13 7.70913e+07 -1107.9 3.72944e+13 3.9499e+07 14356.8 GPRESSAVG: 173100 3.34269e+13 -2.73279e+08 1860.9 -4.69634e+13 7.70913e+07 -1107.48 3.72944e+13 3.9499e+07 14355 ENERGY: 173100 7244.1011 13131.8157 5817.6655 95.7420 -31471.2305 99999999.9999 0.0000 0.0000 8462.0767 99999999.9999 302.1364 99999999.9999 99999999.9999 303.4620 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173150 3.34269e+13 -2.73279e+08 1728.09 -4.69634e+13 7.70919e+07 -1168.85 3.72944e+13 3.94982e+07 14390.9 GPRESSURE: 173150 3.34269e+13 -2.73279e+08 1822.25 -4.69634e+13 7.70919e+07 -1177.78 3.72944e+13 3.94982e+07 14421.8 PRESSAVG: 173150 3.34269e+13 -2.73279e+08 2334.36 -4.69634e+13 7.70917e+07 -1348.63 3.72944e+13 3.94989e+07 14482 GPRESSAVG: 173150 3.34269e+13 -2.73279e+08 2335.15 -4.69634e+13 7.70917e+07 -1350.02 3.72944e+13 3.94989e+07 14476.7 ENERGY: 173150 7259.1522 13207.5196 5815.1540 81.9247 -31489.4586 99999999.9999 0.0000 0.0000 8412.8237 99999999.9999 300.3779 99999999.9999 99999999.9999 303.1212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173200 3.34269e+13 -2.73279e+08 1731.63 -4.69634e+13 7.7091e+07 -1756.63 3.72944e+13 3.94996e+07 13903 GPRESSURE: 173200 3.34269e+13 -2.73279e+08 1777.25 -4.69634e+13 7.70909e+07 -1738.56 3.72944e+13 3.94996e+07 14006.6 PRESSAVG: 173200 3.34269e+13 -2.73278e+08 1616.98 -4.69634e+13 7.70912e+07 -1436.39 3.72944e+13 3.94993e+07 14131.4 GPRESSAVG: 173200 3.34269e+13 -2.73278e+08 1616.16 -4.69634e+13 7.70912e+07 -1440.07 3.72944e+13 3.94993e+07 14128.9 ENERGY: 173200 7183.5306 13081.6709 5845.7915 101.5712 -31503.3587 99999999.9999 0.0000 0.0000 8507.3885 99999999.9999 303.7543 99999999.9999 99999999.9999 303.5167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173250 3.34269e+13 -2.73279e+08 2366.19 -4.69634e+13 7.70918e+07 -1166.32 3.72944e+13 3.94986e+07 12849.8 GPRESSURE: 173250 3.34269e+13 -2.73279e+08 2412.19 -4.69634e+13 7.70918e+07 -1140.5 3.72944e+13 3.94985e+07 12847.4 PRESSAVG: 173250 3.34269e+13 -2.73279e+08 1957.29 -4.69634e+13 7.70917e+07 -1208.48 3.72944e+13 3.94995e+07 14416.8 GPRESSAVG: 173250 3.34269e+13 -2.73279e+08 1958 -4.69634e+13 7.70916e+07 -1204.88 3.72944e+13 3.94995e+07 14415.3 ENERGY: 173250 7260.4972 13126.9801 5845.3238 91.5344 -31473.3354 99999999.9999 0.0000 0.0000 8427.5843 99999999.9999 300.9049 99999999.9999 99999999.9999 302.9427 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173300 3.34269e+13 -2.73279e+08 1154.29 -4.69634e+13 7.70917e+07 -1820.61 3.72944e+13 3.94994e+07 14478.2 GPRESSURE: 173300 3.34269e+13 -2.73279e+08 1202.75 -4.69634e+13 7.70917e+07 -1807.89 3.72944e+13 3.94995e+07 14530.8 PRESSAVG: 173300 3.34269e+13 -2.73279e+08 1769.05 -4.69634e+13 7.7092e+07 -1162.2 3.72944e+13 3.94995e+07 14206.7 GPRESSAVG: 173300 3.34269e+13 -2.73279e+08 1772.87 -4.69634e+13 7.7092e+07 -1163.81 3.72944e+13 3.94995e+07 14202.5 ENERGY: 173300 7182.5798 13084.5376 5872.8591 94.9553 -31486.2671 99999999.9999 0.0000 0.0000 8498.0460 99999999.9999 303.4207 99999999.9999 99999999.9999 303.0542 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173350 3.34269e+13 -2.73279e+08 2634.09 -4.69634e+13 7.70914e+07 -1237.05 3.72944e+13 3.94991e+07 14553.8 GPRESSURE: 173350 3.34269e+13 -2.73279e+08 2637.34 -4.69634e+13 7.70914e+07 -1171.65 3.72944e+13 3.94991e+07 14571.6 PRESSAVG: 173350 3.34269e+13 -2.73278e+08 2203.29 -4.69634e+13 7.70912e+07 -1192.58 3.72944e+13 3.94992e+07 14023 GPRESSAVG: 173350 3.34269e+13 -2.73278e+08 2198.83 -4.69634e+13 7.70912e+07 -1192.81 3.72944e+13 3.94992e+07 14016.9 ENERGY: 173350 7209.2350 13143.7429 5901.6916 90.5948 -31496.1679 99999999.9999 0.0000 0.0000 8436.5824 99999999.9999 301.2262 99999999.9999 99999999.9999 301.9437 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173400 3.34269e+13 -2.73279e+08 1839.14 -4.69634e+13 7.70917e+07 -1837.45 3.72944e+13 3.95001e+07 13728 GPRESSURE: 173400 3.34269e+13 -2.73279e+08 1872.83 -4.69634e+13 7.70917e+07 -1854.72 3.72944e+13 3.95002e+07 13721 PRESSAVG: 173400 3.34269e+13 -2.73279e+08 2160.57 -4.69634e+13 7.70915e+07 -1197.65 3.72944e+13 3.94994e+07 14543.3 GPRESSAVG: 173400 3.34269e+13 -2.73279e+08 2162.37 -4.69634e+13 7.70915e+07 -1196.48 3.72944e+13 3.94994e+07 14540.7 ENERGY: 173400 7169.3648 13112.1573 5845.4684 93.9132 -31477.4424 99999999.9999 0.0000 0.0000 8443.2748 99999999.9999 301.4651 99999999.9999 99999999.9999 302.5008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173450 3.34269e+13 -2.73278e+08 1810.9 -4.69634e+13 7.70912e+07 -1222.4 3.72944e+13 3.95003e+07 14385.2 GPRESSURE: 173450 3.34269e+13 -2.73278e+08 1765.34 -4.69634e+13 7.70913e+07 -1223.81 3.72944e+13 3.95002e+07 14348.7 PRESSAVG: 173450 3.34269e+13 -2.73279e+08 1800.81 -4.69634e+13 7.70913e+07 -1415.29 3.72944e+13 3.94997e+07 14710 GPRESSAVG: 173450 3.34269e+13 -2.73279e+08 1800.21 -4.69634e+13 7.70913e+07 -1414.94 3.72944e+13 3.94997e+07 14706.3 ENERGY: 173450 7194.1508 13101.5310 5796.2041 94.3755 -31474.9700 99999999.9999 0.0000 0.0000 8450.8798 99999999.9999 301.7366 99999999.9999 99999999.9999 300.3336 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173500 3.34269e+13 -2.73279e+08 1925.68 -4.69634e+13 7.70917e+07 -1228.46 3.72944e+13 3.95e+07 14879.2 GPRESSURE: 173500 3.34269e+13 -2.73279e+08 1838.33 -4.69634e+13 7.70916e+07 -1253.06 3.72944e+13 3.95e+07 14921.9 PRESSAVG: 173500 3.34269e+13 -2.73279e+08 1998.1 -4.69634e+13 7.70914e+07 -1134.83 3.72944e+13 3.94992e+07 13969.4 GPRESSAVG: 173500 3.34269e+13 -2.73279e+08 1995.97 -4.69634e+13 7.70914e+07 -1137.16 3.72944e+13 3.94992e+07 13963.5 TIMING: 173500 CPU: 5828.45, 0.0335805/step Wall: 5828.45, 0.0335805/step, 0.722913 hours remaining, 71666 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 173500 7234.9796 13000.8768 5778.9956 89.2803 -31445.0113 99999999.9999 0.0000 0.0000 8487.9806 99999999.9999 303.0613 99999999.9999 99999999.9999 302.7347 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173550 3.34269e+13 -2.73278e+08 2108.31 -4.69634e+13 7.70915e+07 -1139.43 3.72944e+13 3.95e+07 12994 GPRESSURE: 173550 3.34269e+13 -2.73278e+08 2119.4 -4.69634e+13 7.70915e+07 -1193.92 3.72944e+13 3.95001e+07 12951.7 PRESSAVG: 173550 3.34269e+13 -2.73278e+08 1751.77 -4.69634e+13 7.70917e+07 -1362.06 3.72944e+13 3.94996e+07 14316.1 GPRESSAVG: 173550 3.34269e+13 -2.73278e+08 1753.74 -4.69634e+13 7.70917e+07 -1363.51 3.72944e+13 3.94996e+07 14316.6 ENERGY: 173550 7227.3047 12996.3961 5818.6943 96.9736 -31424.4973 99999999.9999 0.0000 0.0000 8566.7594 99999999.9999 305.8741 99999999.9999 99999999.9999 302.1574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173600 3.34269e+13 -2.73279e+08 1715.04 -4.69634e+13 7.70917e+07 -1116.32 3.72944e+13 3.94995e+07 14698.1 GPRESSURE: 173600 3.34269e+13 -2.73279e+08 1679.36 -4.69634e+13 7.70917e+07 -1122.31 3.72944e+13 3.94995e+07 14640 PRESSAVG: 173600 3.34269e+13 -2.73279e+08 2031.18 -4.69634e+13 7.70912e+07 -1309.2 3.72944e+13 3.94992e+07 14609.1 GPRESSAVG: 173600 3.34269e+13 -2.73279e+08 2032.69 -4.69634e+13 7.70912e+07 -1305.73 3.72944e+13 3.94992e+07 14603.3 ENERGY: 173600 7193.9398 13005.7955 5811.9142 97.6783 -31447.3259 99999999.9999 0.0000 0.0000 8471.1922 99999999.9999 302.4619 99999999.9999 99999999.9999 302.1357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173650 3.34269e+13 -2.73278e+08 1622.28 -4.69634e+13 7.7092e+07 -1551.7 3.72944e+13 3.94998e+07 14954.3 GPRESSURE: 173650 3.34269e+13 -2.73278e+08 1621.57 -4.69634e+13 7.70919e+07 -1615.3 3.72944e+13 3.94999e+07 15007.2 PRESSAVG: 173650 3.34269e+13 -2.73278e+08 1890.53 -4.69634e+13 7.70917e+07 -1474.22 3.72944e+13 3.94995e+07 14175.7 GPRESSAVG: 173650 3.34269e+13 -2.73278e+08 1890.16 -4.69634e+13 7.70917e+07 -1474.31 3.72944e+13 3.94995e+07 14169.5 ENERGY: 173650 7197.5549 13233.8811 5774.6701 98.0090 -31441.4593 99999999.9999 0.0000 0.0000 8369.1879 99999999.9999 298.8198 99999999.9999 99999999.9999 303.1339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173700 3.34269e+13 -2.73278e+08 1883.37 -4.69634e+13 7.70915e+07 -1137.41 3.72944e+13 3.94991e+07 13547 GPRESSURE: 173700 3.34269e+13 -2.73278e+08 1927.88 -4.69634e+13 7.70914e+07 -1169.42 3.72944e+13 3.94991e+07 13580.5 PRESSAVG: 173700 3.34269e+13 -2.73278e+08 2009.07 -4.69634e+13 7.70913e+07 -1038.81 3.72944e+13 3.94994e+07 14238.1 GPRESSAVG: 173700 3.34269e+13 -2.73278e+08 2005.45 -4.69634e+13 7.70913e+07 -1043.42 3.72944e+13 3.94994e+07 14233.7 ENERGY: 173700 7180.8791 13115.0351 5835.7106 88.1554 -31523.7957 99999999.9999 0.0000 0.0000 8544.1872 99999999.9999 305.0682 99999999.9999 99999999.9999 303.5514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173750 3.34269e+13 -2.73279e+08 2103.14 -4.69634e+13 7.70921e+07 -1113.03 3.72944e+13 3.94998e+07 15450.4 GPRESSURE: 173750 3.34269e+13 -2.73279e+08 2093.25 -4.69634e+13 7.70921e+07 -1185.07 3.72944e+13 3.94997e+07 15441.2 PRESSAVG: 173750 3.34269e+13 -2.73279e+08 1674.43 -4.69634e+13 7.70915e+07 -1193.23 3.72944e+13 3.94994e+07 14494.2 GPRESSAVG: 173750 3.34269e+13 -2.73279e+08 1679.86 -4.69634e+13 7.70915e+07 -1187.25 3.72944e+13 3.94994e+07 14492.5 ENERGY: 173750 7208.0607 13137.0995 5857.0041 87.1609 -31484.1098 99999999.9999 0.0000 0.0000 8451.7065 99999999.9999 301.7662 99999999.9999 99999999.9999 304.5334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173800 3.34269e+13 -2.73279e+08 1931.13 -4.69634e+13 7.70913e+07 -591.24 3.72944e+13 3.95005e+07 14179.8 GPRESSURE: 173800 3.34269e+13 -2.73279e+08 1881.66 -4.69634e+13 7.70913e+07 -699.916 3.72944e+13 3.95005e+07 14160 PRESSAVG: 173800 3.34269e+13 -2.73279e+08 2123.05 -4.69634e+13 7.70915e+07 -1050.12 3.72944e+13 3.94993e+07 13904.3 GPRESSAVG: 173800 3.34269e+13 -2.73279e+08 2117.2 -4.69634e+13 7.70915e+07 -1054.23 3.72944e+13 3.94993e+07 13898.1 ENERGY: 173800 7189.4417 13138.1109 5833.4361 96.9769 -31514.2124 99999999.9999 0.0000 0.0000 8424.7834 99999999.9999 300.8049 99999999.9999 99999999.9999 303.5878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173850 3.34269e+13 -2.73279e+08 2027.79 -4.69634e+13 7.70914e+07 -1360.9 3.72944e+13 3.95001e+07 12558.3 GPRESSURE: 173850 3.34269e+13 -2.73279e+08 2071.13 -4.69634e+13 7.70913e+07 -1344.06 3.72944e+13 3.95001e+07 12658 PRESSAVG: 173850 3.34269e+13 -2.73278e+08 1858.71 -4.69634e+13 7.70912e+07 -1497.02 3.72944e+13 3.94997e+07 14201.2 GPRESSAVG: 173850 3.34269e+13 -2.73278e+08 1865.57 -4.69634e+13 7.70912e+07 -1493.51 3.72944e+13 3.94997e+07 14203.7 ENERGY: 173850 7181.9378 13052.4798 5870.7585 94.2412 -31498.7441 99999999.9999 0.0000 0.0000 8489.2918 99999999.9999 303.1081 99999999.9999 99999999.9999 303.9951 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173900 3.34269e+13 -2.73278e+08 2648.63 -4.69634e+13 7.7091e+07 -1443.02 3.72944e+13 3.94991e+07 13475.9 GPRESSURE: 173900 3.34269e+13 -2.73278e+08 2651.18 -4.69634e+13 7.70911e+07 -1451.69 3.72944e+13 3.94991e+07 13427.5 PRESSAVG: 173900 3.34269e+13 -2.73279e+08 2124.77 -4.69634e+13 7.70917e+07 -1566.11 3.72944e+13 3.94991e+07 14068.6 GPRESSAVG: 173900 3.34269e+13 -2.73279e+08 2123.93 -4.69634e+13 7.70917e+07 -1563.9 3.72944e+13 3.94991e+07 14062.9 ENERGY: 173900 7206.5640 13089.6550 5833.0833 95.5315 -31485.5967 99999999.9999 0.0000 0.0000 8518.7857 99999999.9999 304.1612 99999999.9999 99999999.9999 303.5515 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 173950 3.34269e+13 -2.73278e+08 2075.3 -4.69634e+13 7.70921e+07 -1196.29 3.72944e+13 3.94996e+07 13937.8 GPRESSURE: 173950 3.34269e+13 -2.73278e+08 2039.19 -4.69634e+13 7.70922e+07 -1235.87 3.72944e+13 3.94996e+07 13904.7 PRESSAVG: 173950 3.34269e+13 -2.73279e+08 1788.16 -4.69634e+13 7.70917e+07 -1343.77 3.72944e+13 3.94993e+07 14383.8 GPRESSAVG: 173950 3.34269e+13 -2.73279e+08 1791.51 -4.69634e+13 7.70917e+07 -1346.67 3.72944e+13 3.94993e+07 14377.4 ENERGY: 173950 7280.7286 13146.4381 5853.2630 94.6543 -31482.8012 99999999.9999 0.0000 0.0000 8483.0631 99999999.9999 302.8857 99999999.9999 99999999.9999 304.0020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174000 3.34269e+13 -2.73278e+08 971.911 -4.69634e+13 7.70923e+07 -1418.03 3.72944e+13 3.94997e+07 14071.2 GPRESSURE: 174000 3.34269e+13 -2.73278e+08 1040.76 -4.69634e+13 7.70922e+07 -1342.53 3.72944e+13 3.94996e+07 14125.8 PRESSAVG: 174000 3.34269e+13 -2.73279e+08 1937.08 -4.69634e+13 7.70915e+07 -1019.46 3.72944e+13 3.94992e+07 14275.4 GPRESSAVG: 174000 3.34269e+13 -2.73279e+08 1935.83 -4.69634e+13 7.70914e+07 -1015.87 3.72944e+13 3.94992e+07 14273.1 TIMING: 174000 CPU: 5845.1, 0.0333018/step Wall: 5845.1, 0.0333018/step, 0.712289 hours remaining, 71800 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 174000 7216.5323 13005.0814 5799.0753 87.9937 -31438.1143 99999999.9999 0.0000 0.0000 8600.1804 99999999.9999 307.0674 99999999.9999 99999999.9999 305.8542 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174050 3.34269e+13 -2.73279e+08 2176.62 -4.69634e+13 7.70913e+07 -1857.67 3.72944e+13 3.94988e+07 13917.6 GPRESSURE: 174050 3.34269e+13 -2.73279e+08 2171.65 -4.69634e+13 7.70913e+07 -1821.62 3.72944e+13 3.94988e+07 13939.6 PRESSAVG: 174050 3.34269e+13 -2.73278e+08 1953.59 -4.69634e+13 7.70914e+07 -1190.74 3.72944e+13 3.94998e+07 14184.7 GPRESSAVG: 174050 3.34269e+13 -2.73278e+08 1951.89 -4.69634e+13 7.70914e+07 -1188.37 3.72944e+13 3.94998e+07 14185.5 ENERGY: 174050 7212.6472 13152.2100 5845.3895 94.4496 -31451.4354 99999999.9999 0.0000 0.0000 8486.7839 99999999.9999 303.0186 99999999.9999 99999999.9999 304.4311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174100 3.34269e+13 -2.73279e+08 1538.28 -4.69634e+13 7.70912e+07 -1499.6 3.72944e+13 3.94994e+07 15124.5 GPRESSURE: 174100 3.34269e+13 -2.73279e+08 1539.42 -4.69634e+13 7.70912e+07 -1509.92 3.72944e+13 3.94993e+07 15160.7 PRESSAVG: 174100 3.34269e+13 -2.73279e+08 1733.72 -4.69634e+13 7.70914e+07 -1558.81 3.72944e+13 3.9499e+07 14228.5 GPRESSAVG: 174100 3.34269e+13 -2.73279e+08 1738.06 -4.69634e+13 7.70914e+07 -1563.62 3.72944e+13 3.9499e+07 14219.1 ENERGY: 174100 7198.7926 13088.9935 5852.7371 89.7433 -31428.2081 99999999.9999 0.0000 0.0000 8654.0345 99999999.9999 308.9902 99999999.9999 99999999.9999 305.6919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174150 3.34269e+13 -2.73279e+08 1593.15 -4.69634e+13 7.70912e+07 -1224.48 3.72944e+13 3.94992e+07 14845 GPRESSURE: 174150 3.34269e+13 -2.73279e+08 1505.54 -4.69634e+13 7.70911e+07 -1160.01 3.72944e+13 3.94992e+07 14883.8 PRESSAVG: 174150 3.34269e+13 -2.73279e+08 1921.65 -4.69634e+13 7.70917e+07 -1357.82 3.72944e+13 3.94996e+07 14525 GPRESSAVG: 174150 3.34269e+13 -2.73279e+08 1921.82 -4.69634e+13 7.70917e+07 -1352.76 3.72944e+13 3.94996e+07 14524.1 ENERGY: 174150 7210.0645 13284.1536 5822.4774 81.6818 -31452.4754 99999999.9999 0.0000 0.0000 8621.1922 99999999.9999 307.8176 99999999.9999 99999999.9999 306.5647 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174200 3.34269e+13 -2.73279e+08 2233.98 -4.69634e+13 7.70912e+07 -866.544 3.72944e+13 3.9499e+07 13175.1 GPRESSURE: 174200 3.34269e+13 -2.73279e+08 2230.41 -4.69634e+13 7.70912e+07 -895.847 3.72944e+13 3.9499e+07 13140.9 PRESSAVG: 174200 3.34269e+13 -2.73279e+08 2205.98 -4.69634e+13 7.70914e+07 -1129.52 3.72944e+13 3.94992e+07 14373.1 GPRESSAVG: 174200 3.34269e+13 -2.73279e+08 2201.08 -4.69634e+13 7.70914e+07 -1133.88 3.72944e+13 3.94992e+07 14366.9 ENERGY: 174200 7287.1912 13123.7137 5833.1098 101.8566 -31456.8248 99999999.9999 0.0000 0.0000 8550.8687 99999999.9999 305.3067 99999999.9999 99999999.9999 307.5095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174250 3.34269e+13 -2.73278e+08 2145.61 -4.69634e+13 7.70919e+07 -1358.6 3.72944e+13 3.94994e+07 14185.8 GPRESSURE: 174250 3.34269e+13 -2.73278e+08 2214.99 -4.69634e+13 7.7092e+07 -1377.25 3.72944e+13 3.94994e+07 14240.8 PRESSAVG: 174250 3.34269e+13 -2.73278e+08 1858.47 -4.69634e+13 7.70917e+07 -932.362 3.72944e+13 3.94988e+07 14758.2 GPRESSAVG: 174250 3.34269e+13 -2.73278e+08 1867.97 -4.69634e+13 7.70917e+07 -934.207 3.72944e+13 3.94988e+07 14752.4 ENERGY: 174250 7289.9462 13122.7834 5808.8829 84.3156 -31477.0179 99999999.9999 0.0000 0.0000 8549.7473 99999999.9999 305.2667 99999999.9999 99999999.9999 304.6313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174300 3.34269e+13 -2.73279e+08 2026.39 -4.69634e+13 7.70907e+07 -1934.59 3.72944e+13 3.94996e+07 14058.1 GPRESSURE: 174300 3.34269e+13 -2.73279e+08 2005.59 -4.69634e+13 7.70907e+07 -1927.48 3.72944e+13 3.94997e+07 14043.9 PRESSAVG: 174300 3.34269e+13 -2.73279e+08 1953.81 -4.69634e+13 7.70913e+07 -1165.36 3.72944e+13 3.94995e+07 14064.8 GPRESSAVG: 174300 3.34269e+13 -2.73279e+08 1950.09 -4.69634e+13 7.70912e+07 -1160.49 3.72944e+13 3.94995e+07 14064.3 ENERGY: 174300 7284.0953 13022.3632 5862.7234 104.2450 -31466.0445 99999999.9999 0.0000 0.0000 8544.7411 99999999.9999 305.0879 99999999.9999 99999999.9999 305.1831 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174350 3.34269e+13 -2.73278e+08 1866.24 -4.69634e+13 7.70922e+07 -2173.88 3.72944e+13 3.94984e+07 14081.2 GPRESSURE: 174350 3.34269e+13 -2.73279e+08 1846.05 -4.69634e+13 7.70922e+07 -2133.48 3.72944e+13 3.94984e+07 14041.1 PRESSAVG: 174350 3.34269e+13 -2.73279e+08 1656.43 -4.69634e+13 7.70914e+07 -1289.11 3.72944e+13 3.94993e+07 14269 GPRESSAVG: 174350 3.34269e+13 -2.73279e+08 1652.56 -4.69634e+13 7.70914e+07 -1291.97 3.72944e+13 3.94993e+07 14266.9 ENERGY: 174350 7206.3081 13093.3055 5868.0677 88.0014 -31458.0893 99999999.9999 0.0000 0.0000 8501.1232 99999999.9999 303.5306 99999999.9999 99999999.9999 304.6679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174400 3.34269e+13 -2.73279e+08 1769.81 -4.69634e+13 7.70923e+07 -1397.57 3.72944e+13 3.94983e+07 14559.5 GPRESSURE: 174400 3.34269e+13 -2.73279e+08 1786.77 -4.69634e+13 7.70923e+07 -1400.5 3.72944e+13 3.94983e+07 14562 PRESSAVG: 174400 3.34269e+13 -2.73278e+08 2006.35 -4.69634e+13 7.70919e+07 -1553.41 3.72944e+13 3.94992e+07 14542.1 GPRESSAVG: 174400 3.34269e+13 -2.73278e+08 2006.68 -4.69634e+13 7.70918e+07 -1555.3 3.72944e+13 3.94992e+07 14535.7 ENERGY: 174400 7210.5916 13029.7065 5852.6977 88.1491 -31480.3244 99999999.9999 0.0000 0.0000 8569.7050 99999999.9999 305.9793 99999999.9999 99999999.9999 303.7346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174450 3.34269e+13 -2.73278e+08 1819.64 -4.69634e+13 7.70918e+07 -2478.77 3.72944e+13 3.94997e+07 14818.3 GPRESSURE: 174450 3.34269e+13 -2.73278e+08 1783.19 -4.69634e+13 7.70917e+07 -2422.89 3.72944e+13 3.94996e+07 14810.9 PRESSAVG: 174450 3.34269e+13 -2.73279e+08 1966.86 -4.69634e+13 7.70913e+07 -1407.58 3.72944e+13 3.94992e+07 13890.1 GPRESSAVG: 174450 3.34269e+13 -2.73279e+08 1971.27 -4.69634e+13 7.70913e+07 -1406.91 3.72944e+13 3.94991e+07 13894.3 ENERGY: 174450 7200.7989 13155.9749 5852.2592 92.1494 -31447.4516 99999999.9999 0.0000 0.0000 8334.0571 99999999.9999 297.5655 99999999.9999 99999999.9999 302.7821 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174500 3.34269e+13 -2.73279e+08 1892.66 -4.69634e+13 7.70928e+07 -651.471 3.72944e+13 3.95e+07 14000.7 GPRESSURE: 174500 3.34269e+13 -2.73279e+08 1971.58 -4.69634e+13 7.70929e+07 -604.003 3.72944e+13 3.95e+07 13949.5 PRESSAVG: 174500 3.34269e+13 -2.73279e+08 1854.9 -4.69634e+13 7.70915e+07 -1149.77 3.72944e+13 3.94992e+07 14228.1 GPRESSAVG: 174500 3.34269e+13 -2.73279e+08 1855.49 -4.69634e+13 7.70915e+07 -1148.9 3.72944e+13 3.94992e+07 14217.3 TIMING: 174500 CPU: 5861.89, 0.0335781/step Wall: 5861.89, 0.0335781/step, 0.713536 hours remaining, 71667 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 174500 7264.9270 13046.3311 5837.3594 93.5609 -31477.5876 99999999.9999 0.0000 0.0000 8377.6530 99999999.9999 299.1221 99999999.9999 99999999.9999 301.9019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174550 3.34269e+13 -2.73279e+08 1758.64 -4.69634e+13 7.7092e+07 -843.348 3.72944e+13 3.95e+07 13644.4 GPRESSURE: 174550 3.34269e+13 -2.73279e+08 1713.3 -4.69634e+13 7.7092e+07 -893.907 3.72944e+13 3.94998e+07 13670.4 PRESSAVG: 174550 3.34269e+13 -2.73279e+08 1864.51 -4.69634e+13 7.70913e+07 -1283.86 3.72944e+13 3.94997e+07 13835 GPRESSAVG: 174550 3.34269e+13 -2.73279e+08 1862.88 -4.69634e+13 7.70913e+07 -1280.35 3.72944e+13 3.94996e+07 13835.6 ENERGY: 174550 7203.9941 13042.6390 5826.9888 87.4589 -31470.1236 99999999.9999 0.0000 0.0000 8411.0099 99999999.9999 300.3131 99999999.9999 99999999.9999 301.6551 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174600 3.34269e+13 -2.73279e+08 2250.56 -4.69634e+13 7.70908e+07 -1900.52 3.72944e+13 3.94998e+07 15212.9 GPRESSURE: 174600 3.34269e+13 -2.73279e+08 2246.85 -4.69634e+13 7.70908e+07 -1902.29 3.72944e+13 3.94998e+07 15188 PRESSAVG: 174600 3.34269e+13 -2.73279e+08 1771.01 -4.69634e+13 7.70917e+07 -1151.92 3.72944e+13 3.94994e+07 14341.7 GPRESSAVG: 174600 3.34269e+13 -2.73279e+08 1771.5 -4.69634e+13 7.70917e+07 -1155.2 3.72944e+13 3.94994e+07 14337.2 ENERGY: 174600 7216.2152 13024.8262 5843.3335 88.1969 -31461.5328 99999999.9999 0.0000 0.0000 8415.3362 99999999.9999 300.4676 99999999.9999 99999999.9999 300.2702 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174650 3.34269e+13 -2.73279e+08 2008.32 -4.69634e+13 7.70907e+07 -1252.42 3.72944e+13 3.94998e+07 13500.2 GPRESSURE: 174650 3.34269e+13 -2.73279e+08 2003.92 -4.69634e+13 7.70908e+07 -1334.52 3.72944e+13 3.94998e+07 13492.4 PRESSAVG: 174650 3.34269e+13 -2.73278e+08 2213.94 -4.69634e+13 7.70914e+07 -1011.95 3.72944e+13 3.94997e+07 14308.7 GPRESSAVG: 174650 3.34269e+13 -2.73278e+08 2215.87 -4.69634e+13 7.70914e+07 -1013.68 3.72944e+13 3.94997e+07 14302.6 ENERGY: 174650 7186.0785 13024.1989 5866.0139 88.2837 -31439.2609 99999999.9999 0.0000 0.0000 8423.5971 99999999.9999 300.7625 99999999.9999 99999999.9999 300.6357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174700 3.34269e+13 -2.73278e+08 1912.6 -4.69634e+13 7.7091e+07 -761.252 3.72944e+13 3.95002e+07 15389.4 GPRESSURE: 174700 3.34269e+13 -2.73278e+08 1856.76 -4.69634e+13 7.7091e+07 -755.599 3.72944e+13 3.95003e+07 15401.9 PRESSAVG: 174700 3.34269e+13 -2.73279e+08 1978.04 -4.69634e+13 7.70915e+07 -1013.5 3.72944e+13 3.94994e+07 14591 GPRESSAVG: 174700 3.34269e+13 -2.73279e+08 1973.17 -4.69634e+13 7.70915e+07 -1009.48 3.72944e+13 3.94994e+07 14591.1 ENERGY: 174700 7235.9563 12991.4416 5829.6663 83.6441 -31458.7021 99999999.9999 0.0000 0.0000 8350.1600 99999999.9999 298.1405 99999999.9999 99999999.9999 298.8783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174750 3.34269e+13 -2.73278e+08 2599.24 -4.69634e+13 7.7091e+07 -1068.52 3.72944e+13 3.9499e+07 15194 GPRESSURE: 174750 3.34269e+13 -2.73277e+08 2652.24 -4.69634e+13 7.7091e+07 -1091.37 3.72944e+13 3.9499e+07 15148.3 PRESSAVG: 174750 3.34269e+13 -2.73278e+08 2118.55 -4.69634e+13 7.70914e+07 -1105.05 3.72944e+13 3.9499e+07 14261.1 GPRESSAVG: 174750 3.34269e+13 -2.73278e+08 2125.93 -4.69634e+13 7.70914e+07 -1110.7 3.72944e+13 3.9499e+07 14253.8 ENERGY: 174750 7150.2561 13034.0567 5813.0448 95.5070 -31433.2470 99999999.9999 0.0000 0.0000 8326.2573 99999999.9999 297.2870 99999999.9999 99999999.9999 298.0505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174800 3.34269e+13 -2.73279e+08 2380.83 -4.69634e+13 7.70922e+07 -2009.75 3.72944e+13 3.94988e+07 13420.9 GPRESSURE: 174800 3.34269e+13 -2.73279e+08 2317.77 -4.69634e+13 7.7092e+07 -2004.93 3.72944e+13 3.94988e+07 13517.5 PRESSAVG: 174800 3.34269e+13 -2.73278e+08 1927.43 -4.69634e+13 7.70911e+07 -1728.01 3.72944e+13 3.94996e+07 14370.2 GPRESSAVG: 174800 3.34269e+13 -2.73278e+08 1923.8 -4.69634e+13 7.70911e+07 -1727.13 3.72944e+13 3.94996e+07 14373.2 ENERGY: 174800 7138.4382 12976.5663 5821.0087 83.0546 -31455.8035 99999999.9999 0.0000 0.0000 8386.5954 99999999.9999 299.4414 99999999.9999 99999999.9999 298.4959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174850 3.34269e+13 -2.73279e+08 1305.84 -4.69634e+13 7.70911e+07 -1123.28 3.72944e+13 3.9499e+07 14413.9 GPRESSURE: 174850 3.34269e+13 -2.73279e+08 1225.94 -4.69634e+13 7.70911e+07 -1092.55 3.72944e+13 3.9499e+07 14420.4 PRESSAVG: 174850 3.34269e+13 -2.73279e+08 2083.24 -4.69634e+13 7.70918e+07 -1395.53 3.72944e+13 3.94991e+07 14215.6 GPRESSAVG: 174850 3.34269e+13 -2.73279e+08 2085.09 -4.69634e+13 7.70918e+07 -1393.64 3.72944e+13 3.94991e+07 14211.6 ENERGY: 174850 7196.1216 13059.6015 5824.2948 90.1027 -31490.4138 99999999.9999 0.0000 0.0000 8349.6998 99999999.9999 298.1240 99999999.9999 99999999.9999 298.3781 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174900 3.34269e+13 -2.73277e+08 2204.99 -4.69634e+13 7.70917e+07 -1187.95 3.72944e+13 3.94978e+07 14431.7 GPRESSURE: 174900 3.34269e+13 -2.73277e+08 2214.55 -4.69634e+13 7.70917e+07 -1206.02 3.72944e+13 3.94978e+07 14428.7 PRESSAVG: 174900 3.34269e+13 -2.73279e+08 1631.4 -4.69634e+13 7.70916e+07 -1144.95 3.72944e+13 3.94995e+07 14096.9 GPRESSAVG: 174900 3.34269e+13 -2.73279e+08 1632.53 -4.69634e+13 7.70916e+07 -1147.57 3.72944e+13 3.94995e+07 14094.4 ENERGY: 174900 7147.3205 13088.0210 5826.7956 89.3925 -31510.3832 99999999.9999 0.0000 0.0000 8349.7503 99999999.9999 298.1258 99999999.9999 99999999.9999 299.1119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 174950 3.34269e+13 -2.73278e+08 1886.63 -4.69634e+13 7.70912e+07 -1626.45 3.72944e+13 3.94994e+07 15129.9 GPRESSURE: 174950 3.34269e+13 -2.73278e+08 1885.41 -4.69634e+13 7.70912e+07 -1630.16 3.72944e+13 3.94994e+07 15059.7 PRESSAVG: 174950 3.34269e+13 -2.73278e+08 1981.72 -4.69634e+13 7.70915e+07 -1438.13 3.72944e+13 3.94993e+07 14570 GPRESSAVG: 174950 3.34269e+13 -2.73278e+08 1983.24 -4.69634e+13 7.70915e+07 -1436.64 3.72944e+13 3.94993e+07 14564.7 ENERGY: 174950 7147.4571 13063.3272 5809.1538 92.7959 -31493.2628 99999999.9999 0.0000 0.0000 8438.1207 99999999.9999 301.2811 99999999.9999 99999999.9999 298.6080 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175000 3.34269e+13 -2.73279e+08 1280.45 -4.69634e+13 7.70918e+07 -756.27 3.72944e+13 3.95001e+07 14130.1 GPRESSURE: 175000 3.34269e+13 -2.73279e+08 1260.92 -4.69634e+13 7.70918e+07 -755.276 3.72944e+13 3.95001e+07 14115.8 PRESSAVG: 175000 3.34269e+13 -2.73279e+08 1888.8 -4.69634e+13 7.70913e+07 -876.163 3.72944e+13 3.94994e+07 14050.2 GPRESSAVG: 175000 3.34269e+13 -2.73279e+08 1886.58 -4.69634e+13 7.70913e+07 -879.686 3.72944e+13 3.94994e+07 14046.6 TIMING: 175000 CPU: 5878.62, 0.0334541/step Wall: 5878.62, 0.0334541/step, 0.706253 hours remaining, 71817 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 175000 7212.4114 12992.6053 5791.0859 87.3733 -31448.8613 99999999.9999 0.0000 0.0000 8321.9312 99999999.9999 297.1326 99999999.9999 99999999.9999 298.6340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175050 3.34269e+13 -2.73279e+08 1758.67 -4.69634e+13 7.7091e+07 -1395.5 3.72944e+13 3.94988e+07 14578.4 GPRESSURE: 175050 3.34269e+13 -2.73279e+08 1720.31 -4.69634e+13 7.7091e+07 -1342.49 3.72944e+13 3.94988e+07 14577.8 PRESSAVG: 175050 3.34269e+13 -2.73279e+08 1940.31 -4.69634e+13 7.70915e+07 -1229.42 3.72944e+13 3.94991e+07 14147.4 GPRESSAVG: 175050 3.34269e+13 -2.73279e+08 1941.18 -4.69634e+13 7.70915e+07 -1230.02 3.72944e+13 3.94991e+07 14140.8 ENERGY: 175050 7222.8231 12953.0094 5800.4446 94.6892 -31432.7826 99999999.9999 0.0000 0.0000 8415.6471 99999999.9999 300.4787 99999999.9999 99999999.9999 297.5777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175100 3.34269e+13 -2.73279e+08 2104.11 -4.69634e+13 7.70912e+07 -1187.76 3.72944e+13 3.94997e+07 14610.3 GPRESSURE: 175100 3.34269e+13 -2.73279e+08 2066.45 -4.69634e+13 7.70913e+07 -1201.94 3.72944e+13 3.94997e+07 14541.4 PRESSAVG: 175100 3.34269e+13 -2.73279e+08 1944.73 -4.69634e+13 7.70915e+07 -1389.18 3.72944e+13 3.94991e+07 14594.1 GPRESSAVG: 175100 3.34269e+13 -2.73279e+08 1940.62 -4.69634e+13 7.70915e+07 -1387.85 3.72944e+13 3.94991e+07 14589.2 ENERGY: 175100 7172.3566 13053.1014 5821.8946 87.7699 -31473.5402 99999999.9999 0.0000 0.0000 8286.4883 99999999.9999 295.8671 99999999.9999 99999999.9999 296.8402 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175150 3.34269e+13 -2.73278e+08 1531.46 -4.69634e+13 7.70913e+07 -1552.99 3.72944e+13 3.94989e+07 13496.9 GPRESSURE: 175150 3.34269e+13 -2.73278e+08 1539.01 -4.69634e+13 7.70912e+07 -1524.35 3.72944e+13 3.9499e+07 13539.6 PRESSAVG: 175150 3.34269e+13 -2.73278e+08 1837.56 -4.69634e+13 7.70913e+07 -1248.15 3.72944e+13 3.94995e+07 14038.2 GPRESSAVG: 175150 3.34269e+13 -2.73278e+08 1843.52 -4.69634e+13 7.70913e+07 -1250.1 3.72944e+13 3.94995e+07 14035.2 ENERGY: 175150 7160.0057 13007.7759 5825.3697 93.5482 -31457.4551 99999999.9999 0.0000 0.0000 8306.7602 99999999.9999 296.5909 99999999.9999 99999999.9999 298.3087 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175200 3.34269e+13 -2.73279e+08 2515.08 -4.69634e+13 7.70919e+07 -1440.28 3.72944e+13 3.95004e+07 14535 GPRESSURE: 175200 3.34269e+13 -2.73279e+08 2436.15 -4.69634e+13 7.70919e+07 -1403.69 3.72944e+13 3.95003e+07 14528.2 PRESSAVG: 175200 3.34269e+13 -2.73279e+08 2006.19 -4.69634e+13 7.70916e+07 -1376.84 3.72944e+13 3.94996e+07 14264.6 GPRESSAVG: 175200 3.34269e+13 -2.73279e+08 2005.2 -4.69634e+13 7.70916e+07 -1375.16 3.72944e+13 3.94996e+07 14262.4 ENERGY: 175200 7156.7398 13034.6543 5819.7323 100.9787 -31499.2337 99999999.9999 0.0000 0.0000 8370.8326 99999999.9999 298.8786 99999999.9999 99999999.9999 297.9007 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175250 3.34269e+13 -2.73279e+08 1470.03 -4.69634e+13 7.70923e+07 -1997.74 3.72944e+13 3.94973e+07 14334.4 GPRESSURE: 175250 3.34269e+13 -2.73279e+08 1495.12 -4.69634e+13 7.70923e+07 -1986.01 3.72944e+13 3.94974e+07 14325 PRESSAVG: 175250 3.34269e+13 -2.73279e+08 1696.38 -4.69634e+13 7.70914e+07 -1161.5 3.72944e+13 3.94992e+07 14375.2 GPRESSAVG: 175250 3.34269e+13 -2.73279e+08 1691.4 -4.69634e+13 7.70914e+07 -1157.73 3.72944e+13 3.94992e+07 14368 ENERGY: 175250 7157.8121 12952.9800 5810.5391 85.9322 -31451.6863 99999999.9999 0.0000 0.0000 8395.6242 99999999.9999 299.7637 99999999.9999 99999999.9999 297.4872 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175300 3.34269e+13 -2.73279e+08 2074.82 -4.69634e+13 7.70914e+07 -1348.79 3.72944e+13 3.94994e+07 14494.4 GPRESSURE: 175300 3.34269e+13 -2.73279e+08 2108.31 -4.69634e+13 7.70913e+07 -1355.13 3.72944e+13 3.94993e+07 14534 PRESSAVG: 175300 3.34269e+13 -2.73279e+08 2061.02 -4.69634e+13 7.70916e+07 -1337.09 3.72944e+13 3.94991e+07 14247.5 GPRESSAVG: 175300 3.34269e+13 -2.73279e+08 2063.37 -4.69634e+13 7.70916e+07 -1338.56 3.72944e+13 3.94991e+07 14246.7 ENERGY: 175300 7234.1274 12983.4303 5852.9518 78.1968 -31456.3238 99999999.9999 0.0000 0.0000 8364.6980 99999999.9999 298.6595 99999999.9999 99999999.9999 297.8790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175350 3.34269e+13 -2.73279e+08 1960.94 -4.69634e+13 7.70921e+07 -1059.76 3.72944e+13 3.94992e+07 14342.4 GPRESSURE: 175350 3.34269e+13 -2.73278e+08 1926.12 -4.69634e+13 7.70921e+07 -1088.69 3.72944e+13 3.94992e+07 14308 PRESSAVG: 175350 3.34269e+13 -2.73279e+08 1891.69 -4.69634e+13 7.70916e+07 -1219.55 3.72944e+13 3.94993e+07 14432 GPRESSAVG: 175350 3.34269e+13 -2.73279e+08 1891.89 -4.69634e+13 7.70916e+07 -1221.99 3.72944e+13 3.94993e+07 14428.5 ENERGY: 175350 7175.6318 12949.8154 5877.3830 87.9525 -31461.8015 99999999.9999 0.0000 0.0000 8391.7884 99999999.9999 299.6268 99999999.9999 99999999.9999 297.9156 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175400 3.34269e+13 -2.73279e+08 2541.71 -4.69634e+13 7.70921e+07 -2098.68 3.72944e+13 3.95003e+07 14554.9 GPRESSURE: 175400 3.34269e+13 -2.73279e+08 2545.99 -4.69634e+13 7.7092e+07 -2129.51 3.72944e+13 3.95003e+07 14597.2 PRESSAVG: 175400 3.34269e+13 -2.73279e+08 1903.82 -4.69634e+13 7.70916e+07 -1484.57 3.72944e+13 3.94997e+07 14138 GPRESSAVG: 175400 3.34269e+13 -2.73279e+08 1904.79 -4.69634e+13 7.70916e+07 -1481.76 3.72944e+13 3.94997e+07 14130.7 ENERGY: 175400 7167.3434 12920.3651 5865.5386 96.7016 -31477.7866 99999999.9999 0.0000 0.0000 8349.6207 99999999.9999 298.1212 99999999.9999 99999999.9999 298.0092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175450 3.34269e+13 -2.73279e+08 2137.23 -4.69634e+13 7.70908e+07 -1576.97 3.72944e+13 3.95007e+07 13681.9 GPRESSURE: 175450 3.34269e+13 -2.73279e+08 2196.99 -4.69634e+13 7.70908e+07 -1578.75 3.72944e+13 3.95006e+07 13704.3 PRESSAVG: 175450 3.34269e+13 -2.73279e+08 1837.22 -4.69634e+13 7.70917e+07 -1131.86 3.72944e+13 3.94995e+07 14358.7 GPRESSAVG: 175450 3.34269e+13 -2.73279e+08 1840.31 -4.69634e+13 7.70917e+07 -1132.97 3.72944e+13 3.94995e+07 14358.8 ENERGY: 175450 7223.1117 13005.0396 5839.0624 92.1104 -31446.8278 99999999.9999 0.0000 0.0000 8238.3765 99999999.9999 294.1493 99999999.9999 99999999.9999 297.3950 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175500 3.34269e+13 -2.73279e+08 1902.34 -4.69634e+13 7.70913e+07 -610.864 3.72944e+13 3.94986e+07 15128.1 GPRESSURE: 175500 3.34269e+13 -2.73279e+08 1879.17 -4.69634e+13 7.70913e+07 -604.7 3.72944e+13 3.94985e+07 15143.5 PRESSAVG: 175500 3.34269e+13 -2.73278e+08 2123.95 -4.69634e+13 7.70913e+07 -1257.12 3.72944e+13 3.94997e+07 14216.6 GPRESSAVG: 175500 3.34269e+13 -2.73278e+08 2120.68 -4.69634e+13 7.70913e+07 -1257.03 3.72944e+13 3.94997e+07 14212.9 TIMING: 175500 CPU: 5895.44, 0.0336467/step Wall: 5895.44, 0.0336467/step, 0.705647 hours remaining, 71646 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 175500 7200.3585 13019.3170 5797.4598 101.7852 -31471.3008 99999999.9999 0.0000 0.0000 8360.9158 99999999.9999 298.5245 99999999.9999 99999999.9999 297.6954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175550 3.34269e+13 -2.7328e+08 1419.01 -4.69634e+13 7.7091e+07 -716.361 3.72944e+13 3.94994e+07 14375.8 GPRESSURE: 175550 3.34269e+13 -2.7328e+08 1409.23 -4.69634e+13 7.70911e+07 -725.915 3.72944e+13 3.94993e+07 14323.6 PRESSAVG: 175550 3.34269e+13 -2.73279e+08 1688.29 -4.69634e+13 7.70913e+07 -1248.68 3.72944e+13 3.94991e+07 14256.7 GPRESSAVG: 175550 3.34269e+13 -2.73279e+08 1687.61 -4.69634e+13 7.70913e+07 -1247.94 3.72944e+13 3.94991e+07 14247.3 ENERGY: 175550 7222.6571 13057.6365 5833.6582 84.4208 -31457.3986 99999999.9999 0.0000 0.0000 8393.2307 99999999.9999 299.6783 99999999.9999 99999999.9999 298.7345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175600 3.34269e+13 -2.73278e+08 2371.75 -4.69634e+13 7.70919e+07 -1010.06 3.72944e+13 3.94994e+07 14574.3 GPRESSURE: 175600 3.34269e+13 -2.73278e+08 2347.66 -4.69634e+13 7.70918e+07 -1021.39 3.72944e+13 3.94995e+07 14598.8 PRESSAVG: 175600 3.34269e+13 -2.73279e+08 2211.77 -4.69634e+13 7.70915e+07 -1109.56 3.72944e+13 3.94992e+07 14572 GPRESSAVG: 175600 3.34269e+13 -2.73279e+08 2213.63 -4.69634e+13 7.70915e+07 -1111.29 3.72944e+13 3.94992e+07 14570.5 ENERGY: 175600 7183.6243 13109.0095 5845.5557 95.6561 -31482.6179 99999999.9999 0.0000 0.0000 8310.1036 99999999.9999 296.7103 99999999.9999 99999999.9999 299.2965 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175650 3.34269e+13 -2.7328e+08 1918.43 -4.69634e+13 7.70914e+07 -2056.91 3.72944e+13 3.95e+07 14424.8 GPRESSURE: 175650 3.34269e+13 -2.7328e+08 1918.91 -4.69634e+13 7.70914e+07 -2094.91 3.72944e+13 3.95e+07 14463.5 PRESSAVG: 175650 3.34269e+13 -2.73279e+08 1849.12 -4.69634e+13 7.70918e+07 -1246.31 3.72944e+13 3.94992e+07 14535.5 GPRESSAVG: 175650 3.34269e+13 -2.73279e+08 1845.71 -4.69634e+13 7.70918e+07 -1245.64 3.72944e+13 3.94992e+07 14534.2 ENERGY: 175650 7251.6496 13069.4097 5770.4530 100.5869 -31478.5703 99999999.9999 0.0000 0.0000 8464.4227 99999999.9999 302.2202 99999999.9999 99999999.9999 300.6588 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175700 3.34269e+13 -2.73278e+08 1972.91 -4.69634e+13 7.70909e+07 -1374.35 3.72944e+13 3.94977e+07 14851 GPRESSURE: 175700 3.34269e+13 -2.73278e+08 1926.37 -4.69634e+13 7.70909e+07 -1378.43 3.72944e+13 3.94978e+07 14847 PRESSAVG: 175700 3.34269e+13 -2.73278e+08 1984.55 -4.69634e+13 7.70914e+07 -1436.39 3.72944e+13 3.94991e+07 14037.7 GPRESSAVG: 175700 3.34269e+13 -2.73278e+08 1981.8 -4.69634e+13 7.70914e+07 -1435.12 3.72944e+13 3.94991e+07 14034.5 ENERGY: 175700 7241.1191 13128.0429 5829.8770 91.5389 -31410.3480 99999999.9999 0.0000 0.0000 8283.7125 99999999.9999 295.7680 99999999.9999 99999999.9999 300.4330 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175750 3.34269e+13 -2.73277e+08 1332.67 -4.69634e+13 7.70914e+07 -1293.46 3.72944e+13 3.94997e+07 13966.7 GPRESSURE: 175750 3.34269e+13 -2.73277e+08 1346.23 -4.69634e+13 7.70914e+07 -1270.88 3.72944e+13 3.94998e+07 13947.4 PRESSAVG: 175750 3.34269e+13 -2.73278e+08 1811.69 -4.69634e+13 7.70918e+07 -1309.27 3.72944e+13 3.94992e+07 14600 GPRESSAVG: 175750 3.34269e+13 -2.73278e+08 1815.78 -4.69634e+13 7.70918e+07 -1307.85 3.72944e+13 3.94992e+07 14595 ENERGY: 175750 7177.3180 12989.8450 5803.8477 86.7079 -31483.5623 99999999.9999 0.0000 0.0000 8442.1787 99999999.9999 301.4260 99999999.9999 99999999.9999 299.1534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175800 3.34269e+13 -2.73279e+08 1638.45 -4.69634e+13 7.70917e+07 -1414.74 3.72944e+13 3.95e+07 14144.3 GPRESSURE: 175800 3.34269e+13 -2.73279e+08 1629.23 -4.69634e+13 7.70917e+07 -1322.05 3.72944e+13 3.95e+07 14136.8 PRESSAVG: 175800 3.34269e+13 -2.73278e+08 1724.53 -4.69634e+13 7.70913e+07 -1320.74 3.72944e+13 3.94996e+07 14115.3 GPRESSAVG: 175800 3.34269e+13 -2.73278e+08 1722.57 -4.69634e+13 7.70913e+07 -1318.4 3.72944e+13 3.94996e+07 14111.3 ENERGY: 175800 7220.5775 13096.5019 5818.9004 81.8980 -31471.9960 99999999.9999 0.0000 0.0000 8378.2862 99999999.9999 299.1447 99999999.9999 99999999.9999 299.6866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175850 3.34269e+13 -2.7328e+08 2712.61 -4.69634e+13 7.70905e+07 -1070.71 3.72944e+13 3.94995e+07 13988.6 GPRESSURE: 175850 3.34269e+13 -2.7328e+08 2627.45 -4.69634e+13 7.70906e+07 -1055.18 3.72944e+13 3.94995e+07 14041.8 PRESSAVG: 175850 3.34269e+13 -2.73279e+08 1815.92 -4.69634e+13 7.70915e+07 -1034.13 3.72944e+13 3.94989e+07 14435.4 GPRESSAVG: 175850 3.34269e+13 -2.73279e+08 1810.88 -4.69634e+13 7.70915e+07 -1034.6 3.72944e+13 3.94989e+07 14430.6 ENERGY: 175850 7186.1560 13066.2061 5880.8507 99.3373 -31513.6189 99999999.9999 0.0000 0.0000 8328.0089 99999999.9999 297.3496 99999999.9999 99999999.9999 299.7469 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175900 3.34269e+13 -2.73279e+08 1231.8 -4.69634e+13 7.7091e+07 -1128.36 3.72944e+13 3.94988e+07 15065.4 GPRESSURE: 175900 3.34269e+13 -2.73279e+08 1264.33 -4.69634e+13 7.7091e+07 -1057.11 3.72944e+13 3.94988e+07 15091.3 PRESSAVG: 175900 3.34269e+13 -2.73279e+08 1746.04 -4.69634e+13 7.70915e+07 -1340.88 3.72944e+13 3.94994e+07 13895.2 GPRESSAVG: 175900 3.34269e+13 -2.73279e+08 1746.86 -4.69634e+13 7.70915e+07 -1336.22 3.72944e+13 3.94994e+07 13893.9 ENERGY: 175900 7150.6253 12970.6095 5835.7772 88.4871 -31476.7816 99999999.9999 0.0000 0.0000 8409.7463 99999999.9999 300.2680 99999999.9999 99999999.9999 299.3977 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 175950 3.34269e+13 -2.73278e+08 1558.04 -4.69634e+13 7.70924e+07 -1670.43 3.72944e+13 3.94997e+07 14455 GPRESSURE: 175950 3.34269e+13 -2.73278e+08 1583.01 -4.69634e+13 7.70924e+07 -1618.34 3.72944e+13 3.94997e+07 14426.2 PRESSAVG: 175950 3.34269e+13 -2.73278e+08 2113.37 -4.69634e+13 7.70913e+07 -1307.87 3.72944e+13 3.94987e+07 14446 GPRESSAVG: 175950 3.34269e+13 -2.73278e+08 2115.56 -4.69634e+13 7.70913e+07 -1306.89 3.72944e+13 3.94987e+07 14443.2 ENERGY: 175950 7174.4239 13003.2231 5817.9274 105.1746 -31501.8049 99999999.9999 0.0000 0.0000 8294.1108 99999999.9999 296.1392 99999999.9999 99999999.9999 298.4341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176000 3.34269e+13 -2.73279e+08 2038.11 -4.69634e+13 7.70927e+07 -1879.73 3.72944e+13 3.94983e+07 14136.6 GPRESSURE: 176000 3.34269e+13 -2.73279e+08 2034.42 -4.69634e+13 7.70927e+07 -1837.51 3.72944e+13 3.94983e+07 14147.5 PRESSAVG: 176000 3.34269e+13 -2.73278e+08 1843.66 -4.69634e+13 7.70914e+07 -1632.76 3.72944e+13 3.9499e+07 14178.4 GPRESSAVG: 176000 3.34269e+13 -2.73278e+08 1841.73 -4.69634e+13 7.70914e+07 -1631.92 3.72944e+13 3.9499e+07 14173.4 TIMING: 176000 CPU: 5912.26, 0.0336441/step Wall: 5912.26, 0.0336441/step, 0.700918 hours remaining, 71811 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176000 7187.7521 13002.6000 5823.3132 84.2045 -31485.0230 99999999.9999 0.0000 0.0000 8322.7443 99999999.9999 297.1616 99999999.9999 99999999.9999 296.3389 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176050 3.34269e+13 -2.7328e+08 1621.86 -4.69634e+13 7.70918e+07 -1441.42 3.72944e+13 3.94985e+07 14120.1 GPRESSURE: 176050 3.34269e+13 -2.7328e+08 1612.36 -4.69634e+13 7.70918e+07 -1458.98 3.72944e+13 3.94985e+07 14075.9 PRESSAVG: 176050 3.34269e+13 -2.73279e+08 1738.24 -4.69634e+13 7.70918e+07 -1190.3 3.72944e+13 3.94991e+07 14281.6 GPRESSAVG: 176050 3.34269e+13 -2.73279e+08 1735.56 -4.69634e+13 7.70918e+07 -1189.36 3.72944e+13 3.94991e+07 14281.1 ENERGY: 176050 7197.2500 13006.6770 5857.5809 86.5857 -31534.0629 99999999.9999 0.0000 0.0000 8304.8197 99999999.9999 296.5216 99999999.9999 99999999.9999 297.5118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176100 3.34269e+13 -2.73279e+08 1771.62 -4.69634e+13 7.7091e+07 -1440.69 3.72944e+13 3.9499e+07 14301.8 GPRESSURE: 176100 3.34269e+13 -2.73279e+08 1787.42 -4.69634e+13 7.70911e+07 -1440.96 3.72944e+13 3.9499e+07 14309.9 PRESSAVG: 176100 3.34269e+13 -2.73279e+08 2055.94 -4.69634e+13 7.70913e+07 -1451.32 3.72944e+13 3.94997e+07 14567.5 GPRESSAVG: 176100 3.34269e+13 -2.73279e+08 2060.74 -4.69634e+13 7.70913e+07 -1450.64 3.72944e+13 3.94997e+07 14562.2 ENERGY: 176100 7199.3065 13090.3291 5869.9268 95.0864 -31478.0042 99999999.9999 0.0000 0.0000 8254.6638 99999999.9999 294.7308 99999999.9999 99999999.9999 298.0387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176150 3.34269e+13 -2.73279e+08 2639.1 -4.69634e+13 7.70911e+07 -1628.81 3.72944e+13 3.95003e+07 14593.5 GPRESSURE: 176150 3.34269e+13 -2.73279e+08 2585.04 -4.69634e+13 7.70911e+07 -1565.22 3.72944e+13 3.95003e+07 14633.7 PRESSAVG: 176150 3.34269e+13 -2.73279e+08 1659.6 -4.69634e+13 7.70911e+07 -1122.15 3.72944e+13 3.94996e+07 14276.2 GPRESSAVG: 176150 3.34269e+13 -2.73279e+08 1659.23 -4.69634e+13 7.70911e+07 -1119.68 3.72944e+13 3.94996e+07 14273.9 ENERGY: 176150 7168.0574 13008.0262 5817.4158 100.9900 -31467.0711 99999999.9999 0.0000 0.0000 8295.7484 99999999.9999 296.1977 99999999.9999 99999999.9999 297.0027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176200 3.34269e+13 -2.73279e+08 1930.08 -4.69634e+13 7.70912e+07 -931.903 3.72944e+13 3.94993e+07 15088.7 GPRESSURE: 176200 3.34269e+13 -2.73279e+08 1919.4 -4.69634e+13 7.70912e+07 -946.828 3.72944e+13 3.94994e+07 15069.3 PRESSAVG: 176200 3.34269e+13 -2.73279e+08 2244.69 -4.69634e+13 7.70914e+07 -1049.65 3.72944e+13 3.94996e+07 14119.8 GPRESSAVG: 176200 3.34269e+13 -2.73279e+08 2241.44 -4.69634e+13 7.70914e+07 -1053.29 3.72944e+13 3.94996e+07 14112.8 ENERGY: 176200 7144.0357 12941.4159 5827.5859 92.7625 -31457.4581 99999999.9999 0.0000 0.0000 8369.8702 99999999.9999 298.8442 99999999.9999 99999999.9999 296.4112 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176250 3.34269e+13 -2.73278e+08 2060.75 -4.69634e+13 7.70913e+07 -1270.81 3.72944e+13 3.94983e+07 14107.2 GPRESSURE: 176250 3.34269e+13 -2.73278e+08 2016.99 -4.69634e+13 7.70912e+07 -1234.66 3.72944e+13 3.94983e+07 14104.9 PRESSAVG: 176250 3.34269e+13 -2.73278e+08 1727.02 -4.69634e+13 7.70918e+07 -1171.77 3.72944e+13 3.94995e+07 14171.5 GPRESSAVG: 176250 3.34269e+13 -2.73278e+08 1728.02 -4.69634e+13 7.70918e+07 -1171.77 3.72944e+13 3.94995e+07 14172.4 ENERGY: 176250 7195.2921 13049.7616 5826.5152 87.0605 -31453.4960 99999999.9999 0.0000 0.0000 8301.8298 99999999.9999 296.4148 99999999.9999 99999999.9999 295.5634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176300 3.34269e+13 -2.73279e+08 2280.52 -4.69634e+13 7.70923e+07 -1630.98 3.72944e+13 3.94999e+07 14241.4 GPRESSURE: 176300 3.34269e+13 -2.73279e+08 2317.97 -4.69634e+13 7.70923e+07 -1629.63 3.72944e+13 3.95e+07 14227.3 PRESSAVG: 176300 3.34269e+13 -2.73279e+08 1987.45 -4.69634e+13 7.70917e+07 -1291.76 3.72944e+13 3.94994e+07 14520.1 GPRESSAVG: 176300 3.34269e+13 -2.73279e+08 1984.5 -4.69634e+13 7.70917e+07 -1287.82 3.72944e+13 3.94994e+07 14516.5 ENERGY: 176300 7177.3076 13001.3944 5851.2468 94.0020 -31469.2055 99999999.9999 0.0000 0.0000 8292.6352 99999999.9999 296.0866 99999999.9999 99999999.9999 297.1381 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176350 3.34269e+13 -2.73279e+08 2004.31 -4.69634e+13 7.70921e+07 -1604.24 3.72944e+13 3.95012e+07 14660.3 GPRESSURE: 176350 3.34269e+13 -2.73279e+08 2022.61 -4.69634e+13 7.70921e+07 -1610.95 3.72944e+13 3.95012e+07 14637.9 PRESSAVG: 176350 3.34269e+13 -2.73278e+08 1946.99 -4.69634e+13 7.70915e+07 -1056.87 3.72944e+13 3.94998e+07 14210.9 GPRESSAVG: 176350 3.34269e+13 -2.73278e+08 1949.98 -4.69634e+13 7.70915e+07 -1058.89 3.72944e+13 3.94998e+07 14202.7 ENERGY: 176350 7170.4073 13090.7381 5815.7367 89.1664 -31475.1512 99999999.9999 0.0000 0.0000 8254.7174 99999999.9999 294.7327 99999999.9999 99999999.9999 295.4683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 5951.7 LOAD: AVG 3.03921 MAX 3.18202 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.999933 LDB: TIME 5951.7 LOAD: AVG 3.03921 MAX 3.0974 PROXIES: TOTAL 471 MAXPE 14 MAXPATCH 8 Refine 0.999933 PRESSURE: 176400 3.34269e+13 -2.73279e+08 2040.08 -4.69634e+13 7.7092e+07 -906.374 3.72944e+13 3.95003e+07 14863.8 GPRESSURE: 176400 3.34269e+13 -2.73279e+08 2067.96 -4.69634e+13 7.7092e+07 -852.597 3.72944e+13 3.95002e+07 14922.4 PRESSAVG: 176400 3.34269e+13 -2.73278e+08 1826.84 -4.69634e+13 7.70914e+07 -1304.27 3.72944e+13 3.94993e+07 14356.8 GPRESSAVG: 176400 3.34269e+13 -2.73278e+08 1825.46 -4.69634e+13 7.70914e+07 -1301.18 3.72944e+13 3.94993e+07 14358.1 ENERGY: 176400 7184.7492 13180.6173 5757.2545 94.7777 -31467.4379 99999999.9999 0.0000 0.0000 8231.3446 99999999.9999 293.8982 99999999.9999 99999999.9999 294.2296 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176450 3.34269e+13 -2.73278e+08 1808.5 -4.69634e+13 7.70906e+07 -1532.5 3.72944e+13 3.94998e+07 13970.8 GPRESSURE: 176450 3.34269e+13 -2.73278e+08 1759.59 -4.69634e+13 7.70906e+07 -1543.37 3.72944e+13 3.94998e+07 13936.5 PRESSAVG: 176450 3.34269e+13 -2.73278e+08 2102.35 -4.69634e+13 7.70915e+07 -1470.02 3.72944e+13 3.9499e+07 13910.6 GPRESSAVG: 176450 3.34269e+13 -2.73278e+08 2101.41 -4.69634e+13 7.70915e+07 -1475.52 3.72944e+13 3.9499e+07 13903.5 ENERGY: 176450 7166.9682 12974.8564 5816.9315 87.5618 -31484.9448 99999999.9999 0.0000 0.0000 8376.0073 99999999.9999 299.0633 99999999.9999 99999999.9999 296.5893 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176500 3.34269e+13 -2.73278e+08 1878.95 -4.69634e+13 7.70907e+07 -1571.97 3.72944e+13 3.94982e+07 14048.2 GPRESSURE: 176500 3.34269e+13 -2.73278e+08 1826.25 -4.69634e+13 7.70906e+07 -1539.46 3.72944e+13 3.94982e+07 14081.4 PRESSAVG: 176500 3.34269e+13 -2.73279e+08 1807.24 -4.69634e+13 7.70912e+07 -1242.24 3.72944e+13 3.94992e+07 14399.3 GPRESSAVG: 176500 3.34269e+13 -2.73279e+08 1806.93 -4.69634e+13 7.70912e+07 -1238.67 3.72944e+13 3.94992e+07 14396.2 TIMING: 176500 CPU: 5929.06, 0.0335897/step Wall: 5929.06, 0.0335897/step, 0.695119 hours remaining, 71694 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176500 7170.4662 13043.9736 5795.0655 78.0313 -31479.8454 99999999.9999 0.0000 0.0000 8340.6830 99999999.9999 297.8021 99999999.9999 99999999.9999 296.9136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176550 3.34269e+13 -2.73279e+08 1343.81 -4.69634e+13 7.70918e+07 -1953.67 3.72944e+13 3.94997e+07 14012.5 GPRESSURE: 176550 3.34269e+13 -2.73279e+08 1308.29 -4.69634e+13 7.70918e+07 -1987.28 3.72944e+13 3.94996e+07 13941.1 PRESSAVG: 176550 3.34269e+13 -2.73279e+08 1869.2 -4.69634e+13 7.70916e+07 -1303.05 3.72944e+13 3.94995e+07 14424.9 GPRESSAVG: 176550 3.34269e+13 -2.73279e+08 1870.71 -4.69634e+13 7.70916e+07 -1307.17 3.72944e+13 3.94995e+07 14418.6 ENERGY: 176550 7197.9925 12911.6567 5770.3879 80.3570 -31453.7367 99999999.9999 0.0000 0.0000 8425.4151 99999999.9999 300.8274 99999999.9999 99999999.9999 297.1910 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176600 3.34269e+13 -2.73279e+08 1381.35 -4.69634e+13 7.70918e+07 -1795.52 3.72944e+13 3.94988e+07 14269.3 GPRESSURE: 176600 3.34269e+13 -2.73279e+08 1342.67 -4.69634e+13 7.70919e+07 -1862.72 3.72944e+13 3.94987e+07 14138.5 PRESSAVG: 176600 3.34269e+13 -2.73279e+08 1909.27 -4.69634e+13 7.70915e+07 -1256.53 3.72944e+13 3.94991e+07 14270.5 GPRESSAVG: 176600 3.34269e+13 -2.73279e+08 1905.36 -4.69634e+13 7.70915e+07 -1263.11 3.72944e+13 3.94991e+07 14261.4 ENERGY: 176600 7123.3271 13039.4695 5831.8986 91.9066 -31464.3059 99999999.9999 0.0000 0.0000 8255.1778 99999999.9999 294.7491 99999999.9999 99999999.9999 296.1607 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176650 3.34269e+13 -2.73279e+08 2008.09 -4.69634e+13 7.70924e+07 -1229.61 3.72944e+13 3.94982e+07 14492.3 GPRESSURE: 176650 3.34269e+13 -2.73279e+08 1917.07 -4.69634e+13 7.70923e+07 -1245.87 3.72944e+13 3.94981e+07 14587.7 PRESSAVG: 176650 3.34269e+13 -2.73279e+08 1876.67 -4.69634e+13 7.70918e+07 -1328.57 3.72944e+13 3.94996e+07 14289.9 GPRESSAVG: 176650 3.34269e+13 -2.73279e+08 1879.55 -4.69634e+13 7.70918e+07 -1324.98 3.72944e+13 3.94996e+07 14292 ENERGY: 176650 7197.9370 13093.0757 5852.6539 97.3153 -31478.5347 99999999.9999 0.0000 0.0000 8292.5224 99999999.9999 296.0825 99999999.9999 99999999.9999 297.2244 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176700 3.34269e+13 -2.73279e+08 2741.86 -4.69634e+13 7.70917e+07 -1228.02 3.72944e+13 3.94997e+07 13763.1 GPRESSURE: 176700 3.34269e+13 -2.73279e+08 2643.43 -4.69634e+13 7.70917e+07 -1244.06 3.72944e+13 3.94996e+07 13790.3 PRESSAVG: 176700 3.34269e+13 -2.73279e+08 2195.5 -4.69634e+13 7.70915e+07 -1188.18 3.72944e+13 3.94993e+07 14463.2 GPRESSAVG: 176700 3.34269e+13 -2.73279e+08 2191.55 -4.69634e+13 7.70915e+07 -1187.08 3.72944e+13 3.94993e+07 14462.3 ENERGY: 176700 7228.3750 12949.5227 5784.3050 98.1474 -31467.6348 99999999.9999 0.0000 0.0000 8458.3737 99999999.9999 302.0042 99999999.9999 99999999.9999 299.2500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176750 3.34269e+13 -2.7328e+08 1801.8 -4.69634e+13 7.70917e+07 -1123.67 3.72944e+13 3.95002e+07 14193.4 GPRESSURE: 176750 3.34269e+13 -2.7328e+08 1806.64 -4.69634e+13 7.70917e+07 -1162.34 3.72944e+13 3.95001e+07 14204.5 PRESSAVG: 176750 3.34269e+13 -2.73279e+08 1601.4 -4.69634e+13 7.70915e+07 -1265.58 3.72944e+13 3.9499e+07 13944.9 GPRESSAVG: 176750 3.34269e+13 -2.73279e+08 1603.88 -4.69634e+13 7.70915e+07 -1270.01 3.72944e+13 3.9499e+07 13937.8 ENERGY: 176750 7223.1984 13069.8619 5824.3217 92.6254 -31471.4327 99999999.9999 0.0000 0.0000 8275.4381 99999999.9999 295.4725 99999999.9999 99999999.9999 298.4624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176800 3.34269e+13 -2.73279e+08 2263.04 -4.69634e+13 7.70912e+07 -1204.07 3.72944e+13 3.9501e+07 13524.4 GPRESSURE: 176800 3.34269e+13 -2.73278e+08 2226.48 -4.69634e+13 7.70912e+07 -1153.67 3.72944e+13 3.95009e+07 13582.7 PRESSAVG: 176800 3.34269e+13 -2.73279e+08 1901.51 -4.69634e+13 7.70917e+07 -1457.86 3.72944e+13 3.94994e+07 14251 GPRESSAVG: 176800 3.34269e+13 -2.73279e+08 1899.12 -4.69634e+13 7.70917e+07 -1454.32 3.72944e+13 3.94994e+07 14253.5 ENERGY: 176800 7143.4648 12919.0268 5816.3242 90.7840 -31485.0235 99999999.9999 0.0000 0.0000 8406.9010 99999999.9999 300.1664 99999999.9999 99999999.9999 297.2346 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176850 3.34269e+13 -2.73279e+08 2035.84 -4.69634e+13 7.70908e+07 -752.35 3.72944e+13 3.94996e+07 13721.3 GPRESSURE: 176850 3.34269e+13 -2.73279e+08 2068.7 -4.69634e+13 7.70909e+07 -768.137 3.72944e+13 3.94996e+07 13760.4 PRESSAVG: 176850 3.34269e+13 -2.73279e+08 2037.93 -4.69634e+13 7.70916e+07 -1155.3 3.72944e+13 3.94996e+07 14515.8 GPRESSAVG: 176850 3.34269e+13 -2.73279e+08 2036.88 -4.69634e+13 7.70916e+07 -1161.06 3.72944e+13 3.94995e+07 14509.9 ENERGY: 176850 7223.3181 13042.1335 5798.0787 98.7985 -31471.7667 99999999.9999 0.0000 0.0000 8322.1266 99999999.9999 297.1395 99999999.9999 99999999.9999 297.7066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176900 3.34269e+13 -2.73279e+08 1606.54 -4.69634e+13 7.7092e+07 -1991.24 3.72944e+13 3.95003e+07 15632 GPRESSURE: 176900 3.34269e+13 -2.73279e+08 1660.42 -4.69634e+13 7.70919e+07 -1876.25 3.72944e+13 3.95004e+07 15605.4 PRESSAVG: 176900 3.34269e+13 -2.73278e+08 1933.11 -4.69634e+13 7.70916e+07 -1260.77 3.72944e+13 3.94993e+07 14413.3 GPRESSAVG: 176900 3.34269e+13 -2.73278e+08 1933.95 -4.69634e+13 7.70916e+07 -1253.56 3.72944e+13 3.94993e+07 14410.6 ENERGY: 176900 7210.4815 12970.0337 5827.1678 99.7464 -31431.0058 99999999.9999 0.0000 0.0000 8353.6431 99999999.9999 298.2648 99999999.9999 99999999.9999 297.7361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 176950 3.34269e+13 -2.73279e+08 1679.17 -4.69634e+13 7.70912e+07 -1305.67 3.72944e+13 3.94986e+07 13422.8 GPRESSURE: 176950 3.34269e+13 -2.73279e+08 1701.73 -4.69634e+13 7.70912e+07 -1338.47 3.72944e+13 3.94985e+07 13401.1 PRESSAVG: 176950 3.34269e+13 -2.73279e+08 1870.32 -4.69634e+13 7.70916e+07 -1331.3 3.72944e+13 3.94992e+07 14401.8 GPRESSAVG: 176950 3.34269e+13 -2.73279e+08 1871.55 -4.69634e+13 7.70916e+07 -1338.99 3.72944e+13 3.94992e+07 14400.5 ENERGY: 176950 7186.7733 12982.1500 5839.3448 93.4458 -31460.5488 99999999.9999 0.0000 0.0000 8391.7001 99999999.9999 299.6236 99999999.9999 99999999.9999 297.7641 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177000 3.34269e+13 -2.73278e+08 2055.64 -4.69634e+13 7.70905e+07 -1558.87 3.72944e+13 3.94991e+07 14770.5 GPRESSURE: 177000 3.34269e+13 -2.73278e+08 2035.35 -4.69634e+13 7.70906e+07 -1548.96 3.72944e+13 3.9499e+07 14706 PRESSAVG: 177000 3.34269e+13 -2.73279e+08 1800.97 -4.69634e+13 7.70913e+07 -814.854 3.72944e+13 3.94993e+07 14324.8 GPRESSAVG: 177000 3.34269e+13 -2.73279e+08 1798.59 -4.69634e+13 7.70913e+07 -812.067 3.72944e+13 3.94993e+07 14322.8 TIMING: 177000 CPU: 5945.66, 0.0332027/step Wall: 5945.66, 0.0332027/step, 0.6825 hours remaining, 71796 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 177000 7223.4967 12969.5031 5838.7665 92.8394 -31505.9301 99999999.9999 0.0000 0.0000 8276.4593 99999999.9999 295.5090 99999999.9999 99999999.9999 297.3065 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177050 3.34269e+13 -2.73278e+08 2215.5 -4.69634e+13 7.7091e+07 -1480.79 3.72944e+13 3.94988e+07 13118.3 GPRESSURE: 177050 3.34269e+13 -2.73278e+08 2154.75 -4.69634e+13 7.7091e+07 -1492.52 3.72944e+13 3.94988e+07 13110.2 PRESSAVG: 177050 3.34269e+13 -2.73279e+08 1735.13 -4.69634e+13 7.70914e+07 -1233.97 3.72944e+13 3.94992e+07 14216.1 GPRESSAVG: 177050 3.34269e+13 -2.73279e+08 1735.63 -4.69634e+13 7.70914e+07 -1230.12 3.72944e+13 3.94992e+07 14207.6 ENERGY: 177050 7186.9510 13053.8659 5811.0754 88.4762 -31464.8161 99999999.9999 0.0000 0.0000 8322.3579 99999999.9999 297.1478 99999999.9999 99999999.9999 296.2094 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177100 3.34269e+13 -2.73279e+08 2001.53 -4.69634e+13 7.70919e+07 -1113.49 3.72944e+13 3.94973e+07 14310.1 GPRESSURE: 177100 3.34269e+13 -2.73279e+08 2019.65 -4.69634e+13 7.70919e+07 -1091.5 3.72944e+13 3.94974e+07 14291.8 PRESSAVG: 177100 3.34269e+13 -2.73279e+08 2165.34 -4.69634e+13 7.70916e+07 -1299.07 3.72944e+13 3.94996e+07 13981.7 GPRESSAVG: 177100 3.34269e+13 -2.73279e+08 2166.18 -4.69634e+13 7.70916e+07 -1304.34 3.72944e+13 3.94996e+07 13982.1 ENERGY: 177100 7209.6845 13007.7136 5792.6582 94.4082 -31436.1048 99999999.9999 0.0000 0.0000 8317.0210 99999999.9999 296.9572 99999999.9999 99999999.9999 297.3610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177150 3.34269e+13 -2.73279e+08 1860.27 -4.69634e+13 7.70918e+07 -1137.21 3.72944e+13 3.94996e+07 14853.1 GPRESSURE: 177150 3.34269e+13 -2.73279e+08 1929.71 -4.69634e+13 7.70918e+07 -1160.76 3.72944e+13 3.94997e+07 14847.3 PRESSAVG: 177150 3.34269e+13 -2.73279e+08 1945.21 -4.69634e+13 7.70919e+07 -1247.92 3.72944e+13 3.9499e+07 14642 GPRESSAVG: 177150 3.34269e+13 -2.73279e+08 1946.48 -4.69634e+13 7.70919e+07 -1243.03 3.72944e+13 3.9499e+07 14636.2 ENERGY: 177150 7215.1334 13036.7393 5811.0539 95.7164 -31454.2376 99999999.9999 0.0000 0.0000 8196.5874 99999999.9999 292.6572 99999999.9999 99999999.9999 296.8433 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177200 3.34269e+13 -2.73278e+08 952.294 -4.69634e+13 7.70911e+07 -1140.98 3.72944e+13 3.94985e+07 14940.2 GPRESSURE: 177200 3.34269e+13 -2.73278e+08 970.678 -4.69634e+13 7.7091e+07 -1123.73 3.72944e+13 3.94985e+07 14903.6 PRESSAVG: 177200 3.34269e+13 -2.73278e+08 1743.86 -4.69634e+13 7.70915e+07 -1220.44 3.72944e+13 3.94996e+07 14209.1 GPRESSAVG: 177200 3.34269e+13 -2.73278e+08 1743.56 -4.69634e+13 7.70915e+07 -1223.16 3.72944e+13 3.94996e+07 14203.5 ENERGY: 177200 7157.0308 13015.6179 5855.4967 96.9710 -31455.8970 99999999.9999 0.0000 0.0000 8275.2778 99999999.9999 295.4668 99999999.9999 99999999.9999 296.2133 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177250 3.34269e+13 -2.73278e+08 2207.12 -4.69634e+13 7.70918e+07 -1420.53 3.72944e+13 3.95005e+07 13277.2 GPRESSURE: 177250 3.34269e+13 -2.73278e+08 2205.22 -4.69634e+13 7.70918e+07 -1474.21 3.72944e+13 3.95005e+07 13245.7 PRESSAVG: 177250 3.34269e+13 -2.73278e+08 2025.53 -4.69634e+13 7.70912e+07 -1338.26 3.72944e+13 3.94995e+07 14116.1 GPRESSAVG: 177250 3.34269e+13 -2.73278e+08 2026.53 -4.69634e+13 7.70912e+07 -1336.41 3.72944e+13 3.94995e+07 14112.9 ENERGY: 177250 7196.4731 12970.7423 5796.5614 89.9885 -31419.2728 99999999.9999 0.0000 0.0000 8341.4768 99999999.9999 297.8304 99999999.9999 99999999.9999 296.8824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177300 3.34269e+13 -2.73279e+08 1984.93 -4.69634e+13 7.70919e+07 -1436.6 3.72944e+13 3.95001e+07 14486.8 GPRESSURE: 177300 3.34269e+13 -2.73279e+08 2012.88 -4.69634e+13 7.70918e+07 -1448.16 3.72944e+13 3.95001e+07 14504.1 PRESSAVG: 177300 3.34269e+13 -2.73279e+08 1894.3 -4.69634e+13 7.70916e+07 -1444.27 3.72944e+13 3.94995e+07 14690.3 GPRESSAVG: 177300 3.34269e+13 -2.73279e+08 1897.03 -4.69634e+13 7.70916e+07 -1442.94 3.72944e+13 3.94995e+07 14688.4 ENERGY: 177300 7129.2203 12981.8637 5803.0853 101.1253 -31447.6183 99999999.9999 0.0000 0.0000 8390.3932 99999999.9999 299.5770 99999999.9999 99999999.9999 297.1135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177350 3.34269e+13 -2.73279e+08 2674.9 -4.69634e+13 7.70918e+07 -1357.35 3.72944e+13 3.94998e+07 13522.3 GPRESSURE: 177350 3.34269e+13 -2.73279e+08 2660.69 -4.69634e+13 7.70919e+07 -1302.97 3.72944e+13 3.94999e+07 13530.9 PRESSAVG: 177350 3.34269e+13 -2.73278e+08 1876.32 -4.69634e+13 7.70915e+07 -1179.95 3.72944e+13 3.94993e+07 14297.1 GPRESSAVG: 177350 3.34269e+13 -2.73278e+08 1873.37 -4.69634e+13 7.70915e+07 -1181.94 3.72944e+13 3.94993e+07 14290.9 ENERGY: 177350 7109.9714 13044.9474 5825.8581 81.0573 -31447.5732 99999999.9999 0.0000 0.0000 8360.8239 99999999.9999 298.5212 99999999.9999 99999999.9999 297.3885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177400 3.34269e+13 -2.73279e+08 1589.39 -4.69634e+13 7.7091e+07 -411.554 3.72944e+13 3.9498e+07 13437.8 GPRESSURE: 177400 3.34269e+13 -2.73279e+08 1615.42 -4.69634e+13 7.7091e+07 -407.337 3.72944e+13 3.94979e+07 13423.1 PRESSAVG: 177400 3.34269e+13 -2.73279e+08 1852.47 -4.69634e+13 7.70917e+07 -720.225 3.72944e+13 3.94991e+07 13640.2 GPRESSAVG: 177400 3.34269e+13 -2.73279e+08 1858.25 -4.69634e+13 7.70917e+07 -719.591 3.72944e+13 3.94991e+07 13639.6 ENERGY: 177400 7144.3385 12936.2618 5776.1492 100.2481 -31450.3585 99999999.9999 0.0000 0.0000 8441.5525 99999999.9999 301.4036 99999999.9999 99999999.9999 298.8260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177450 3.34269e+13 -2.73278e+08 2051.4 -4.69634e+13 7.70905e+07 -1434.64 3.72944e+13 3.9498e+07 14464.9 GPRESSURE: 177450 3.34269e+13 -2.73278e+08 1997.03 -4.69634e+13 7.70906e+07 -1418.79 3.72944e+13 3.9498e+07 14432.4 PRESSAVG: 177450 3.34269e+13 -2.73278e+08 2254.91 -4.69634e+13 7.70914e+07 -1427 3.72944e+13 3.94993e+07 14294.2 GPRESSAVG: 177450 3.34269e+13 -2.73278e+08 2245.43 -4.69634e+13 7.70914e+07 -1429.02 3.72944e+13 3.94993e+07 14289.1 ENERGY: 177450 7196.3619 13058.6434 5810.9879 92.3804 -31479.7102 99999999.9999 0.0000 0.0000 8338.2025 99999999.9999 297.7135 99999999.9999 99999999.9999 298.5532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177500 3.34269e+13 -2.73278e+08 1146.38 -4.69634e+13 7.70913e+07 -681.57 3.72944e+13 3.94991e+07 14206 GPRESSURE: 177500 3.34269e+13 -2.73278e+08 1193.97 -4.69634e+13 7.70913e+07 -678.125 3.72944e+13 3.94991e+07 14257.9 PRESSAVG: 177500 3.34269e+13 -2.73279e+08 1839.59 -4.69634e+13 7.70914e+07 -1148.78 3.72944e+13 3.9499e+07 14358.6 GPRESSAVG: 177500 3.34269e+13 -2.73279e+08 1847.4 -4.69634e+13 7.70914e+07 -1146.97 3.72944e+13 3.9499e+07 14352.7 TIMING: 177500 CPU: 5962.25, 0.0331809/step Wall: 5962.25, 0.0331809/step, 0.677443 hours remaining, 71616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 177500 7198.7262 13118.5627 5820.7627 94.7442 -31477.3093 99999999.9999 0.0000 0.0000 8283.1926 99999999.9999 295.7494 99999999.9999 99999999.9999 299.1686 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177550 3.34269e+13 -2.73279e+08 1920.5 -4.69634e+13 7.70916e+07 -1608.69 3.72944e+13 3.95e+07 15058.5 GPRESSURE: 177550 3.34269e+13 -2.73279e+08 1920.74 -4.69634e+13 7.70916e+07 -1554.79 3.72944e+13 3.95e+07 15052 PRESSAVG: 177550 3.34269e+13 -2.73279e+08 1932.25 -4.69634e+13 7.70913e+07 -1346.19 3.72944e+13 3.94992e+07 14157.1 GPRESSAVG: 177550 3.34269e+13 -2.73279e+08 1927.61 -4.69634e+13 7.70913e+07 -1346.46 3.72944e+13 3.94992e+07 14157.5 ENERGY: 177550 7223.6215 13084.6138 5788.3539 95.4222 -31468.4091 99999999.9999 0.0000 0.0000 8291.9916 99999999.9999 296.0636 99999999.9999 99999999.9999 298.4937 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177600 3.34269e+13 -2.73278e+08 1949.61 -4.69634e+13 7.70912e+07 -1108.25 3.72944e+13 3.94992e+07 13632.6 GPRESSURE: 177600 3.34269e+13 -2.73278e+08 1997.04 -4.69634e+13 7.70912e+07 -1080.66 3.72944e+13 3.94992e+07 13588.6 PRESSAVG: 177600 3.34269e+13 -2.73278e+08 1875.28 -4.69634e+13 7.70917e+07 -1195.9 3.72944e+13 3.94992e+07 14336.7 GPRESSAVG: 177600 3.34269e+13 -2.73278e+08 1871.32 -4.69634e+13 7.70917e+07 -1197.48 3.72944e+13 3.94992e+07 14330.1 ENERGY: 177600 7203.2225 12962.2113 5834.4746 82.2462 -31500.7201 99999999.9999 0.0000 0.0000 8491.4962 99999999.9999 303.1868 99999999.9999 99999999.9999 299.3066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177650 3.34269e+13 -2.73279e+08 2311.15 -4.69634e+13 7.7091e+07 -2243.75 3.72944e+13 3.94991e+07 14199.7 GPRESSURE: 177650 3.34269e+13 -2.73279e+08 2347.57 -4.69634e+13 7.7091e+07 -2288.12 3.72944e+13 3.9499e+07 14234.2 PRESSAVG: 177650 3.34269e+13 -2.73279e+08 2111.18 -4.69634e+13 7.70912e+07 -1405.03 3.72944e+13 3.94995e+07 14207.2 GPRESSAVG: 177650 3.34269e+13 -2.73279e+08 2117.47 -4.69634e+13 7.70912e+07 -1404.45 3.72944e+13 3.94995e+07 14205.8 ENERGY: 177650 7209.1144 13075.2206 5767.1871 93.9381 -31485.7346 99999999.9999 0.0000 0.0000 8433.5055 99999999.9999 301.1163 99999999.9999 99999999.9999 299.7432 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177700 3.34269e+13 -2.73278e+08 1383.17 -4.69634e+13 7.70904e+07 -1563.41 3.72944e+13 3.94994e+07 14914.1 GPRESSURE: 177700 3.34269e+13 -2.73278e+08 1334.36 -4.69634e+13 7.70903e+07 -1545.04 3.72944e+13 3.94993e+07 14952.1 PRESSAVG: 177700 3.34269e+13 -2.73278e+08 2178.84 -4.69634e+13 7.70917e+07 -1247.76 3.72944e+13 3.94998e+07 14304.9 GPRESSAVG: 177700 3.34269e+13 -2.73278e+08 2174.45 -4.69634e+13 7.70916e+07 -1248.46 3.72944e+13 3.94997e+07 14301.9 ENERGY: 177700 7214.9006 13072.4562 5776.1008 93.3739 -31473.4842 99999999.9999 0.0000 0.0000 8327.4099 99999999.9999 297.3282 99999999.9999 99999999.9999 299.9157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177750 3.34269e+13 -2.73278e+08 1800.31 -4.69634e+13 7.70909e+07 -56.6629 3.72944e+13 3.94983e+07 13847 GPRESSURE: 177750 3.34269e+13 -2.73278e+08 1770.89 -4.69634e+13 7.70909e+07 -39.1309 3.72944e+13 3.94983e+07 13914.2 PRESSAVG: 177750 3.34269e+13 -2.73278e+08 1765.42 -4.69634e+13 7.70913e+07 -1407.03 3.72944e+13 3.94993e+07 14120.7 GPRESSAVG: 177750 3.34269e+13 -2.73278e+08 1766.79 -4.69634e+13 7.70913e+07 -1407.16 3.72944e+13 3.94993e+07 14116 ENERGY: 177750 7209.8276 13051.1595 5797.2682 79.1186 -31495.3089 99999999.9999 0.0000 0.0000 8356.5092 99999999.9999 298.3672 99999999.9999 99999999.9999 297.6521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177800 3.34269e+13 -2.73278e+08 1978.83 -4.69634e+13 7.70908e+07 -688.125 3.72944e+13 3.95005e+07 14039.4 GPRESSURE: 177800 3.34269e+13 -2.73278e+08 1948.68 -4.69634e+13 7.70907e+07 -692.205 3.72944e+13 3.95005e+07 14012.5 PRESSAVG: 177800 3.34269e+13 -2.73278e+08 2281.24 -4.69634e+13 7.70921e+07 -1474.99 3.72944e+13 3.9499e+07 14284.3 GPRESSAVG: 177800 3.34269e+13 -2.73278e+08 2279.53 -4.69634e+13 7.7092e+07 -1472.15 3.72944e+13 3.9499e+07 14281 ENERGY: 177800 7156.3599 12992.2622 5814.7203 85.4027 -31467.9006 99999999.9999 0.0000 0.0000 8339.5700 99999999.9999 297.7623 99999999.9999 99999999.9999 297.1561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177850 3.34269e+13 -2.73279e+08 1697.07 -4.69634e+13 7.70911e+07 -930.773 3.72944e+13 3.94995e+07 13886.7 GPRESSURE: 177850 3.34269e+13 -2.73279e+08 1712.45 -4.69634e+13 7.70912e+07 -937.251 3.72944e+13 3.94996e+07 13887 PRESSAVG: 177850 3.34269e+13 -2.73279e+08 1686.64 -4.69634e+13 7.70913e+07 -1198.41 3.72944e+13 3.9499e+07 14296.4 GPRESSAVG: 177850 3.34269e+13 -2.73279e+08 1687.21 -4.69634e+13 7.70913e+07 -1193.26 3.72944e+13 3.9499e+07 14290.6 ENERGY: 177850 7193.7889 12944.0642 5783.5641 86.2854 -31465.6914 99999999.9999 0.0000 0.0000 8373.8360 99999999.9999 298.9858 99999999.9999 99999999.9999 296.8429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177900 3.34269e+13 -2.73278e+08 1781.98 -4.69634e+13 7.70929e+07 -1094.5 3.72944e+13 3.95005e+07 14021.3 GPRESSURE: 177900 3.34269e+13 -2.73279e+08 1793.87 -4.69634e+13 7.70929e+07 -1173.62 3.72944e+13 3.95005e+07 14083.7 PRESSAVG: 177900 3.34269e+13 -2.73279e+08 1970.78 -4.69634e+13 7.70913e+07 -1130.72 3.72944e+13 3.95002e+07 14316.3 GPRESSAVG: 177900 3.34269e+13 -2.73279e+08 1970.23 -4.69634e+13 7.70913e+07 -1137.42 3.72944e+13 3.95002e+07 14315.3 ENERGY: 177900 7224.3456 13059.1809 5830.2055 95.0671 -31455.2580 99999999.9999 0.0000 0.0000 8268.6627 99999999.9999 295.2306 99999999.9999 99999999.9999 296.9110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 177950 3.34269e+13 -2.73278e+08 1848.78 -4.69634e+13 7.70922e+07 -999.746 3.72944e+13 3.9499e+07 13672.8 GPRESSURE: 177950 3.34269e+13 -2.73278e+08 1818.25 -4.69634e+13 7.70923e+07 -956.589 3.72944e+13 3.94989e+07 13634.3 PRESSAVG: 177950 3.34269e+13 -2.73278e+08 1961.49 -4.69634e+13 7.70915e+07 -1109.05 3.72944e+13 3.94994e+07 14481.1 GPRESSAVG: 177950 3.34269e+13 -2.73278e+08 1960.9 -4.69634e+13 7.70915e+07 -1106.9 3.72944e+13 3.94994e+07 14474.7 ENERGY: 177950 7221.3135 13042.8454 5832.4071 92.9053 -31474.8578 99999999.9999 0.0000 0.0000 8243.3723 99999999.9999 294.3276 99999999.9999 99999999.9999 295.5303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178000 3.34269e+13 -2.73279e+08 1383.36 -4.69634e+13 7.70925e+07 -1316.29 3.72944e+13 3.94987e+07 15942.3 GPRESSURE: 178000 3.34269e+13 -2.73279e+08 1432.34 -4.69634e+13 7.70924e+07 -1374.53 3.72944e+13 3.94986e+07 15995 PRESSAVG: 178000 3.34269e+13 -2.73279e+08 1775.58 -4.69634e+13 7.70916e+07 -1289.64 3.72944e+13 3.94992e+07 14215.2 GPRESSAVG: 178000 3.34269e+13 -2.73279e+08 1780.47 -4.69634e+13 7.70916e+07 -1286.78 3.72944e+13 3.94992e+07 14211.7 TIMING: 178000 CPU: 5978.88, 0.0332534/step Wall: 5978.88, 0.0332534/step, 0.674306 hours remaining, 71821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178000 7202.2361 13077.0831 5807.7603 81.9802 -31431.7955 99999999.9999 0.0000 0.0000 8261.0594 99999999.9999 294.9591 99999999.9999 99999999.9999 296.2642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 PRESSURE: 178050 3.34269e+13 -2.73279e+08 1669.97 -4.69634e+13 7.70915e+07 -1178.86 3.72944e+13 3.94983e+07 13526.8 GPRESSURE: 178050 3.34269e+13 -2.73279e+08 1637 -4.69634e+13 7.70915e+07 -1258.62 3.72944e+13 3.94983e+07 13545.5 PRESSAVG: 178050 3.34269e+13 -2.73279e+08 1892.8 -4.69634e+13 7.70917e+07 -1225.37 3.72944e+13 3.94991e+07 14136.5 GPRESSAVG: 178050 3.34269e+13 -2.73279e+08 1890.96 -4.69634e+13 7.70917e+07 -1231.3 3.72944e+13 3.94991e+07 14136.1 ENERGY: 178050 7184.4505 13031.3112 5810.0506 81.2145 -31435.0225 99999999.9999 0.0000 0.0000 8327.8975 99999999.9999 297.3456 99999999.9999 99999999.9999 298.2562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178100 3.34269e+13 -2.73278e+08 1479.82 -4.69634e+13 7.7092e+07 -1466.05 3.72944e+13 3.94985e+07 14641.7 GPRESSURE: 178100 3.34269e+13 -2.73278e+08 1558.52 -4.69634e+13 7.7092e+07 -1444.13 3.72944e+13 3.94986e+07 14657.8 PRESSAVG: 178100 3.34269e+13 -2.73279e+08 1922.5 -4.69634e+13 7.70916e+07 -1170.71 3.72944e+13 3.94994e+07 14729.2 GPRESSAVG: 178100 3.34269e+13 -2.73279e+08 1923.75 -4.69634e+13 7.70916e+07 -1170.09 3.72944e+13 3.94994e+07 14723.2 ENERGY: 178100 7190.6706 12996.6240 5827.7500 79.2153 -31428.9447 99999999.9999 0.0000 0.0000 8355.2970 99999999.9999 298.3239 99999999.9999 99999999.9999 296.6292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178150 3.34269e+13 -2.73279e+08 1783.79 -4.69634e+13 7.7091e+07 -1798.13 3.72944e+13 3.94987e+07 13913.4 GPRESSURE: 178150 3.34269e+13 -2.73279e+08 1794.56 -4.69634e+13 7.7091e+07 -1849.27 3.72944e+13 3.94988e+07 13944.5 PRESSAVG: 178150 3.34269e+13 -2.73279e+08 2260.55 -4.69634e+13 7.70916e+07 -1588.17 3.72944e+13 3.94995e+07 14160.4 GPRESSAVG: 178150 3.34269e+13 -2.73279e+08 2264.18 -4.69634e+13 7.70916e+07 -1592.95 3.72944e+13 3.94995e+07 14155.3 ENERGY: 178150 7218.6697 13020.3406 5779.6841 83.9574 -31443.8619 99999999.9999 0.0000 0.0000 8381.4540 99999999.9999 299.2578 99999999.9999 99999999.9999 298.4922 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178200 3.34269e+13 -2.73279e+08 1403.24 -4.69634e+13 7.70913e+07 -707.024 3.72944e+13 3.94996e+07 15004.4 GPRESSURE: 178200 3.34269e+13 -2.73279e+08 1355.76 -4.69634e+13 7.70913e+07 -629.108 3.72944e+13 3.94997e+07 14999.7 PRESSAVG: 178200 3.34269e+13 -2.73279e+08 1910.07 -4.69634e+13 7.70914e+07 -886.77 3.72944e+13 3.94994e+07 14483.5 GPRESSAVG: 178200 3.34269e+13 -2.73279e+08 1905.33 -4.69634e+13 7.70914e+07 -886.038 3.72944e+13 3.94994e+07 14479.3 ENERGY: 178200 7212.7912 13141.4060 5789.9038 83.7274 -31452.7397 99999999.9999 0.0000 0.0000 8328.2006 99999999.9999 297.3564 99999999.9999 99999999.9999 299.0170 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178250 3.34269e+13 -2.73278e+08 1854.15 -4.69634e+13 7.70916e+07 -1301.14 3.72944e+13 3.95e+07 15064.1 GPRESSURE: 178250 3.34269e+13 -2.73278e+08 1938.61 -4.69634e+13 7.70916e+07 -1334.19 3.72944e+13 3.95001e+07 15075.3 PRESSAVG: 178250 3.34269e+13 -2.73278e+08 1994.98 -4.69634e+13 7.70911e+07 -1270.47 3.72944e+13 3.94997e+07 14539.1 GPRESSAVG: 178250 3.34269e+13 -2.73278e+08 1995.62 -4.69634e+13 7.70911e+07 -1271.24 3.72944e+13 3.94997e+07 14536.7 ENERGY: 178250 7199.2252 13085.6295 5816.1055 94.8811 -31474.6754 99999999.9999 0.0000 0.0000 8454.8139 99999999.9999 301.8771 99999999.9999 99999999.9999 300.1716 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178300 3.34269e+13 -2.73279e+08 1869.85 -4.69634e+13 7.70923e+07 -1712.98 3.72944e+13 3.95004e+07 13223.5 GPRESSURE: 178300 3.34269e+13 -2.73279e+08 1800.75 -4.69634e+13 7.70923e+07 -1702.62 3.72944e+13 3.95003e+07 13285.2 PRESSAVG: 178300 3.34269e+13 -2.73279e+08 1924.27 -4.69634e+13 7.70916e+07 -1435.86 3.72944e+13 3.9499e+07 14232.9 GPRESSAVG: 178300 3.34269e+13 -2.73279e+08 1922.65 -4.69634e+13 7.70916e+07 -1435.78 3.72944e+13 3.9499e+07 14230.8 ENERGY: 178300 7218.6301 13058.3001 5794.5240 87.5017 -31467.8083 99999999.9999 0.0000 0.0000 8463.1987 99999999.9999 302.1765 99999999.9999 99999999.9999 301.0494 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178350 3.34269e+13 -2.73278e+08 1814.39 -4.69634e+13 7.70918e+07 -1089.59 3.72944e+13 3.94993e+07 15483.9 GPRESSURE: 178350 3.34269e+13 -2.73278e+08 1771.73 -4.69634e+13 7.70918e+07 -1182.2 3.72944e+13 3.94992e+07 15432.6 PRESSAVG: 178350 3.34269e+13 -2.73279e+08 1732.23 -4.69634e+13 7.70913e+07 -1494.46 3.72944e+13 3.94991e+07 14414.5 GPRESSAVG: 178350 3.34269e+13 -2.73279e+08 1733.14 -4.69634e+13 7.70913e+07 -1494.88 3.72944e+13 3.94991e+07 14410.6 ENERGY: 178350 7209.4403 13096.0694 5791.2910 96.3762 -31471.8536 99999999.9999 0.0000 0.0000 8426.5174 99999999.9999 300.8668 99999999.9999 99999999.9999 300.7002 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178400 3.34269e+13 -2.73279e+08 1467.66 -4.69634e+13 7.70916e+07 -988.697 3.72944e+13 3.94986e+07 13995.8 GPRESSURE: 178400 3.34269e+13 -2.73279e+08 1416.34 -4.69634e+13 7.70916e+07 -994.789 3.72944e+13 3.94986e+07 14005.1 PRESSAVG: 178400 3.34269e+13 -2.73279e+08 2053.54 -4.69634e+13 7.70915e+07 -1142.34 3.72944e+13 3.94996e+07 14336.4 GPRESSAVG: 178400 3.34269e+13 -2.73279e+08 2053.62 -4.69634e+13 7.70915e+07 -1144.26 3.72944e+13 3.94996e+07 14328.5 ENERGY: 178400 7266.3395 13078.4054 5812.0571 87.1358 -31443.0126 99999999.9999 0.0000 0.0000 8388.6525 99999999.9999 299.5148 99999999.9999 99999999.9999 301.4008 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178450 3.34269e+13 -2.7328e+08 2120.12 -4.69634e+13 7.7091e+07 -851.415 3.72944e+13 3.95001e+07 13060.3 GPRESSURE: 178450 3.34269e+13 -2.7328e+08 2259.6 -4.69634e+13 7.7091e+07 -828.357 3.72944e+13 3.95e+07 13117.7 PRESSAVG: 178450 3.34269e+13 -2.73279e+08 2167.71 -4.69634e+13 7.70916e+07 -1003.84 3.72944e+13 3.94992e+07 13919.1 GPRESSAVG: 178450 3.34269e+13 -2.73279e+08 2169.58 -4.69634e+13 7.70916e+07 -1005.19 3.72944e+13 3.94992e+07 13919.8 ENERGY: 178450 7212.2469 13055.2255 5863.9310 86.9139 -31455.1519 99999999.9999 0.0000 0.0000 8421.0480 99999999.9999 300.6715 99999999.9999 99999999.9999 301.0274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178500 3.34269e+13 -2.73279e+08 1065.69 -4.69634e+13 7.70909e+07 -1777.39 3.72944e+13 3.9498e+07 14699 GPRESSURE: 178500 3.34269e+13 -2.73279e+08 1038.61 -4.69634e+13 7.7091e+07 -1748.41 3.72944e+13 3.94981e+07 14583.4 PRESSAVG: 178500 3.34269e+13 -2.73279e+08 1633.65 -4.69634e+13 7.70913e+07 -1294.49 3.72944e+13 3.94995e+07 14116.4 GPRESSAVG: 178500 3.34269e+13 -2.73279e+08 1636.98 -4.69634e+13 7.70913e+07 -1290.77 3.72944e+13 3.94995e+07 14108.8 TIMING: 178500 CPU: 5995.51, 0.0332715/step Wall: 5995.51, 0.0332715/step, 0.670051 hours remaining, 71728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178500 7187.1347 13017.1412 5851.6483 98.6945 -31465.1708 99999999.9999 0.0000 0.0000 8498.3772 99999999.9999 303.4325 99999999.9999 99999999.9999 302.0180 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178550 3.34269e+13 -2.73279e+08 2667.37 -4.69634e+13 7.70927e+07 -2020.77 3.72944e+13 3.94976e+07 14992.5 GPRESSURE: 178550 3.34269e+13 -2.73279e+08 2672.86 -4.69634e+13 7.70926e+07 -2033.55 3.72944e+13 3.94975e+07 15027.6 PRESSAVG: 178550 3.34269e+13 -2.73279e+08 1634.31 -4.69634e+13 7.70918e+07 -1362.26 3.72944e+13 3.94991e+07 14136.8 GPRESSAVG: 178550 3.34269e+13 -2.73279e+08 1633.13 -4.69634e+13 7.70918e+07 -1362.02 3.72944e+13 3.94991e+07 14134.5 ENERGY: 178550 7206.6927 13036.1541 5831.3286 90.5853 -31436.2799 99999999.9999 0.0000 0.0000 8485.6057 99999999.9999 302.9765 99999999.9999 99999999.9999 301.1243 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178600 3.34269e+13 -2.73279e+08 1481.48 -4.69634e+13 7.70919e+07 -1238.67 3.72944e+13 3.95004e+07 13349.8 GPRESSURE: 178600 3.34269e+13 -2.73279e+08 1531.37 -4.69634e+13 7.70919e+07 -1204.94 3.72944e+13 3.95004e+07 13417.2 PRESSAVG: 178600 3.34269e+13 -2.73279e+08 1974.78 -4.69634e+13 7.70917e+07 -1570.56 3.72944e+13 3.94995e+07 14282.1 GPRESSAVG: 178600 3.34269e+13 -2.73279e+08 1976.04 -4.69634e+13 7.70917e+07 -1573.33 3.72944e+13 3.94995e+07 14279.8 ENERGY: 178600 7219.3454 13015.0232 5821.3497 99.3085 -31402.3999 99999999.9999 0.0000 0.0000 8447.9263 99999999.9999 301.6312 99999999.9999 99999999.9999 301.4000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178650 3.34269e+13 -2.73279e+08 1868.08 -4.69634e+13 7.70923e+07 -922.672 3.72944e+13 3.95004e+07 14302.3 GPRESSURE: 178650 3.34269e+13 -2.73279e+08 1921.54 -4.69634e+13 7.70923e+07 -931.035 3.72944e+13 3.95004e+07 14330.2 PRESSAVG: 178650 3.34269e+13 -2.73279e+08 2106.36 -4.69634e+13 7.70919e+07 -1185.02 3.72944e+13 3.94995e+07 14770.2 GPRESSAVG: 178650 3.34269e+13 -2.73279e+08 2105.72 -4.69634e+13 7.70919e+07 -1187.19 3.72944e+13 3.94996e+07 14768.4 ENERGY: 178650 7214.3552 13063.4466 5836.1926 92.1472 -31430.1002 99999999.9999 0.0000 0.0000 8307.4565 99999999.9999 296.6157 99999999.9999 99999999.9999 300.2081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178700 3.34269e+13 -2.73278e+08 1641.24 -4.69634e+13 7.70905e+07 -540.723 3.72944e+13 3.94997e+07 14022.6 GPRESSURE: 178700 3.34269e+13 -2.73278e+08 1607.14 -4.69634e+13 7.70904e+07 -550.383 3.72944e+13 3.94996e+07 14057 PRESSAVG: 178700 3.34269e+13 -2.73279e+08 1784.33 -4.69634e+13 7.70915e+07 -1110.96 3.72944e+13 3.94994e+07 14326.1 GPRESSAVG: 178700 3.34269e+13 -2.73279e+08 1783.9 -4.69634e+13 7.70915e+07 -1104.54 3.72944e+13 3.94994e+07 14322.3 ENERGY: 178700 7153.5257 12944.6498 5860.9702 84.4792 -31441.5747 99999999.9999 0.0000 0.0000 8550.7992 99999999.9999 305.3042 99999999.9999 99999999.9999 300.3575 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178750 3.34269e+13 -2.73279e+08 1891.11 -4.69634e+13 7.70901e+07 -1253.21 3.72944e+13 3.94986e+07 14514.1 GPRESSURE: 178750 3.34269e+13 -2.73279e+08 1873.73 -4.69634e+13 7.70901e+07 -1292.69 3.72944e+13 3.94986e+07 14576.2 PRESSAVG: 178750 3.34269e+13 -2.73279e+08 2068.03 -4.69634e+13 7.70911e+07 -1139.43 3.72944e+13 3.94993e+07 14297.8 GPRESSAVG: 178750 3.34269e+13 -2.73279e+08 2065.41 -4.69634e+13 7.70911e+07 -1141.89 3.72944e+13 3.94993e+07 14293.7 ENERGY: 178750 7223.9525 12991.6768 5810.2420 94.7298 -31447.5010 99999999.9999 0.0000 0.0000 8427.0676 99999999.9999 300.8864 99999999.9999 99999999.9999 300.9019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178800 3.34269e+13 -2.73278e+08 2159.67 -4.69634e+13 7.70913e+07 -1514.95 3.72944e+13 3.95003e+07 13827.8 GPRESSURE: 178800 3.34269e+13 -2.73278e+08 2201.24 -4.69634e+13 7.70913e+07 -1507.2 3.72944e+13 3.95004e+07 13805.5 PRESSAVG: 178800 3.34269e+13 -2.73279e+08 1851.55 -4.69634e+13 7.70917e+07 -1462.13 3.72944e+13 3.94987e+07 14112.9 GPRESSAVG: 178800 3.34269e+13 -2.73279e+08 1855.31 -4.69634e+13 7.70917e+07 -1462.09 3.72944e+13 3.94987e+07 14108.9 ENERGY: 178800 7181.1032 13093.7567 5838.9081 92.3864 -31450.4781 99999999.9999 0.0000 0.0000 8407.9258 99999999.9999 300.2030 99999999.9999 99999999.9999 300.5158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178850 3.34269e+13 -2.73279e+08 2705.48 -4.69634e+13 7.70909e+07 -1456.38 3.72944e+13 3.94968e+07 15610.5 GPRESSURE: 178850 3.34269e+13 -2.73279e+08 2696 -4.69634e+13 7.70909e+07 -1440.33 3.72944e+13 3.94968e+07 15625.4 PRESSAVG: 178850 3.34269e+13 -2.73278e+08 1951.58 -4.69634e+13 7.70913e+07 -1368.59 3.72944e+13 3.94994e+07 14329.6 GPRESSAVG: 178850 3.34269e+13 -2.73278e+08 1949.15 -4.69634e+13 7.70913e+07 -1370.94 3.72944e+13 3.94994e+07 14324.4 ENERGY: 178850 7211.4417 13038.8063 5813.0240 92.1986 -31463.0372 99999999.9999 0.0000 0.0000 8443.5351 99999999.9999 301.4744 99999999.9999 99999999.9999 300.6391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178900 3.34269e+13 -2.7328e+08 2252.96 -4.69634e+13 7.70927e+07 -1503.19 3.72944e+13 3.95005e+07 13738 GPRESSURE: 178900 3.34269e+13 -2.7328e+08 2204.52 -4.69634e+13 7.70927e+07 -1469.31 3.72944e+13 3.95006e+07 13767.3 PRESSAVG: 178900 3.34269e+13 -2.73279e+08 1917.18 -4.69634e+13 7.70915e+07 -1184.55 3.72944e+13 3.94992e+07 14140.1 GPRESSAVG: 178900 3.34269e+13 -2.73279e+08 1910.17 -4.69634e+13 7.70915e+07 -1177.96 3.72944e+13 3.94992e+07 14137.2 ENERGY: 178900 7206.9847 13116.3275 5838.3132 88.0623 -31445.1691 99999999.9999 0.0000 0.0000 8376.0620 99999999.9999 299.0653 99999999.9999 99999999.9999 300.0049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 178950 3.34269e+13 -2.73279e+08 1527.93 -4.69634e+13 7.70925e+07 -899.24 3.72944e+13 3.94979e+07 14677.2 GPRESSURE: 178950 3.34269e+13 -2.73279e+08 1474.99 -4.69634e+13 7.70925e+07 -903.93 3.72944e+13 3.9498e+07 14636.5 PRESSAVG: 178950 3.34269e+13 -2.73279e+08 1609.49 -4.69634e+13 7.70915e+07 -987.342 3.72944e+13 3.94995e+07 14302.1 GPRESSAVG: 178950 3.34269e+13 -2.73279e+08 1611.19 -4.69634e+13 7.70915e+07 -989.42 3.72944e+13 3.94995e+07 14301.7 ENERGY: 178950 7225.7423 13097.7479 5832.8583 86.5584 -31469.3969 99999999.9999 0.0000 0.0000 8385.0674 99999999.9999 299.3868 99999999.9999 99999999.9999 300.4609 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179000 3.34269e+13 -2.73278e+08 2006.65 -4.69634e+13 7.70907e+07 -2012.48 3.72944e+13 3.94983e+07 14879.2 GPRESSURE: 179000 3.34269e+13 -2.73278e+08 1970.03 -4.69634e+13 7.70907e+07 -2012.68 3.72944e+13 3.94984e+07 14793.3 PRESSAVG: 179000 3.34269e+13 -2.73278e+08 2018.16 -4.69634e+13 7.70917e+07 -1267.38 3.72944e+13 3.94995e+07 14312.6 GPRESSAVG: 179000 3.34269e+13 -2.73278e+08 2017.71 -4.69634e+13 7.70917e+07 -1266.67 3.72944e+13 3.94995e+07 14304.6 TIMING: 179000 CPU: 6012.1, 0.0331783/step Wall: 6012.1, 0.0331783/step, 0.663566 hours remaining, 71834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 179000 7178.0403 13174.7674 5823.2847 94.7958 -31489.9963 99999999.9999 0.0000 0.0000 8379.4365 99999999.9999 299.1858 99999999.9999 99999999.9999 302.2199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179050 3.34269e+13 -2.73279e+08 1858.56 -4.69634e+13 7.70908e+07 -835.128 3.72944e+13 3.94997e+07 14909.6 GPRESSURE: 179050 3.34269e+13 -2.73279e+08 1936.33 -4.69634e+13 7.70907e+07 -867.192 3.72944e+13 3.94998e+07 14934.6 PRESSAVG: 179050 3.34269e+13 -2.73279e+08 1977.04 -4.69634e+13 7.70914e+07 -1142.66 3.72944e+13 3.94996e+07 14244.8 GPRESSAVG: 179050 3.34269e+13 -2.73279e+08 1980.35 -4.69634e+13 7.70914e+07 -1140.29 3.72944e+13 3.94996e+07 14242.8 ENERGY: 179050 7177.9506 13055.5957 5850.1897 89.5276 -31491.7511 99999999.9999 0.0000 0.0000 8439.9583 99999999.9999 301.3467 99999999.9999 99999999.9999 302.5191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179100 3.34269e+13 -2.73279e+08 2683.97 -4.69634e+13 7.70909e+07 -1047.72 3.72944e+13 3.94986e+07 14183.9 GPRESSURE: 179100 3.34269e+13 -2.73279e+08 2629.91 -4.69634e+13 7.7091e+07 -1113.3 3.72944e+13 3.94986e+07 14163.8 PRESSAVG: 179100 3.34269e+13 -2.73279e+08 2084.86 -4.69634e+13 7.70916e+07 -1265.09 3.72944e+13 3.94994e+07 14238.3 GPRESSAVG: 179100 3.34269e+13 -2.73279e+08 2083.97 -4.69634e+13 7.70916e+07 -1271.63 3.72944e+13 3.94994e+07 14234.6 ENERGY: 179100 7186.1340 13115.5565 5835.1286 85.9710 -31453.0694 99999999.9999 0.0000 0.0000 8348.2352 99999999.9999 298.0717 99999999.9999 99999999.9999 300.8476 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179150 3.34269e+13 -2.73278e+08 1404 -4.69634e+13 7.7091e+07 -1615.44 3.72944e+13 3.94986e+07 14377.8 GPRESSURE: 179150 3.34269e+13 -2.73278e+08 1377.09 -4.69634e+13 7.70909e+07 -1613.46 3.72944e+13 3.94987e+07 14439.5 PRESSAVG: 179150 3.34269e+13 -2.73279e+08 1989.96 -4.69634e+13 7.70917e+07 -1405.66 3.72944e+13 3.94991e+07 14260.2 GPRESSAVG: 179150 3.34269e+13 -2.73279e+08 1985.85 -4.69634e+13 7.70917e+07 -1402.83 3.72944e+13 3.94991e+07 14258.9 ENERGY: 179150 7222.6687 13022.7204 5821.7667 90.5799 -31472.2995 99999999.9999 0.0000 0.0000 8404.8761 99999999.9999 300.0941 99999999.9999 99999999.9999 299.8209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179200 3.34269e+13 -2.73279e+08 1827.75 -4.69634e+13 7.70915e+07 -755.241 3.72944e+13 3.95006e+07 13576.3 GPRESSURE: 179200 3.34269e+13 -2.73279e+08 1855.24 -4.69634e+13 7.70915e+07 -756.877 3.72944e+13 3.95004e+07 13625.6 PRESSAVG: 179200 3.34269e+13 -2.73278e+08 1964.71 -4.69634e+13 7.70916e+07 -1375.71 3.72944e+13 3.94994e+07 14348.5 GPRESSAVG: 179200 3.34269e+13 -2.73278e+08 1966.34 -4.69634e+13 7.70916e+07 -1374.48 3.72944e+13 3.94994e+07 14344.8 ENERGY: 179200 7205.6928 12917.4580 5842.2222 103.0563 -31434.3816 99999999.9999 0.0000 0.0000 8365.3537 99999999.9999 298.6829 99999999.9999 99999999.9999 298.2769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179250 3.34269e+13 -2.73278e+08 2378.29 -4.69634e+13 7.70916e+07 -1673.44 3.72944e+13 3.94995e+07 14810.4 GPRESSURE: 179250 3.34269e+13 -2.73278e+08 2440.56 -4.69634e+13 7.70915e+07 -1655.45 3.72944e+13 3.94995e+07 14799.4 PRESSAVG: 179250 3.34269e+13 -2.73279e+08 1717.71 -4.69634e+13 7.70918e+07 -1159.23 3.72944e+13 3.94994e+07 14352.8 GPRESSAVG: 179250 3.34269e+13 -2.73279e+08 1720.89 -4.69634e+13 7.70918e+07 -1162.03 3.72944e+13 3.94994e+07 14350.8 ENERGY: 179250 7218.4764 12999.9846 5873.9326 102.5003 -31457.9416 99999999.9999 0.0000 0.0000 8376.3337 99999999.9999 299.0750 99999999.9999 99999999.9999 298.9577 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179300 3.34269e+13 -2.73279e+08 2558.62 -4.69634e+13 7.70925e+07 -1147.57 3.72944e+13 3.94989e+07 13926.4 GPRESSURE: 179300 3.34269e+13 -2.73279e+08 2543.78 -4.69634e+13 7.70925e+07 -1125.2 3.72944e+13 3.94989e+07 13917.9 PRESSAVG: 179300 3.34269e+13 -2.73279e+08 2125.58 -4.69634e+13 7.70916e+07 -1249.8 3.72944e+13 3.94996e+07 14454.7 GPRESSAVG: 179300 3.34269e+13 -2.73279e+08 2124.67 -4.69634e+13 7.70916e+07 -1246.94 3.72944e+13 3.94996e+07 14448.6 ENERGY: 179300 7215.0980 12974.6038 5801.8369 103.9795 -31438.3322 99999999.9999 0.0000 0.0000 8425.7970 99999999.9999 300.8411 99999999.9999 99999999.9999 298.5942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179350 3.34269e+13 -2.73279e+08 2302.85 -4.69634e+13 7.70915e+07 -880.319 3.72944e+13 3.94996e+07 13869.9 GPRESSURE: 179350 3.34269e+13 -2.73278e+08 2383.6 -4.69634e+13 7.70915e+07 -868.85 3.72944e+13 3.94996e+07 13859.6 PRESSAVG: 179350 3.34269e+13 -2.73279e+08 1906.82 -4.69634e+13 7.70918e+07 -1190.05 3.72944e+13 3.94995e+07 14242.1 GPRESSAVG: 179350 3.34269e+13 -2.73279e+08 1909.94 -4.69634e+13 7.70918e+07 -1188.54 3.72944e+13 3.94995e+07 14240.5 ENERGY: 179350 7205.5000 12989.5398 5769.9024 92.6315 -31416.9249 99999999.9999 0.0000 0.0000 8376.5713 99999999.9999 299.0835 99999999.9999 99999999.9999 300.0637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179400 3.34269e+13 -2.73278e+08 2197.37 -4.69634e+13 7.70914e+07 -1831.63 3.72944e+13 3.94995e+07 13753.9 GPRESSURE: 179400 3.34269e+13 -2.73278e+08 2128.16 -4.69634e+13 7.70914e+07 -1873.04 3.72944e+13 3.94994e+07 13693.2 PRESSAVG: 179400 3.34269e+13 -2.73278e+08 2036.42 -4.69634e+13 7.70916e+07 -1278.21 3.72944e+13 3.94993e+07 14402.6 GPRESSAVG: 179400 3.34269e+13 -2.73278e+08 2032.92 -4.69634e+13 7.70916e+07 -1284.07 3.72944e+13 3.94993e+07 14398.4 ENERGY: 179400 7160.8172 12975.5765 5806.5917 98.4680 -31446.8656 99999999.9999 0.0000 0.0000 8272.8251 99999999.9999 295.3792 99999999.9999 99999999.9999 297.3290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179450 3.34269e+13 -2.73278e+08 1752.31 -4.69634e+13 7.70922e+07 -1338.25 3.72944e+13 3.94997e+07 13871.5 GPRESSURE: 179450 3.34269e+13 -2.73278e+08 1795.94 -4.69634e+13 7.70922e+07 -1357.39 3.72944e+13 3.94998e+07 13819.6 PRESSAVG: 179450 3.34269e+13 -2.73278e+08 1853.53 -4.69634e+13 7.70916e+07 -1332.16 3.72944e+13 3.94991e+07 14159.3 GPRESSAVG: 179450 3.34269e+13 -2.73278e+08 1858.41 -4.69634e+13 7.70916e+07 -1328.42 3.72944e+13 3.94992e+07 14154.6 ENERGY: 179450 7200.5444 12970.5535 5838.1344 100.5761 -31473.7838 99999999.9999 0.0000 0.0000 8376.0639 99999999.9999 299.0654 99999999.9999 99999999.9999 298.0034 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179500 3.34269e+13 -2.73278e+08 1534.28 -4.69634e+13 7.7091e+07 -1657.55 3.72944e+13 3.95008e+07 13748.9 GPRESSURE: 179500 3.34269e+13 -2.73278e+08 1580.76 -4.69634e+13 7.7091e+07 -1647.66 3.72944e+13 3.95008e+07 13795.9 PRESSAVG: 179500 3.34269e+13 -2.73279e+08 1907.76 -4.69634e+13 7.70916e+07 -1303.12 3.72944e+13 3.94996e+07 14062.5 GPRESSAVG: 179500 3.34269e+13 -2.73279e+08 1907.18 -4.69634e+13 7.70916e+07 -1306.4 3.72944e+13 3.94996e+07 14060.7 TIMING: 179500 CPU: 6028.72, 0.0332454/step Wall: 6028.72, 0.0332454/step, 0.660291 hours remaining, 71657 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 179500 7213.4584 12997.1697 5846.0817 100.7546 -31446.0649 99999999.9999 0.0000 0.0000 8329.2172 99999999.9999 297.3927 99999999.9999 99999999.9999 298.9556 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179550 3.34269e+13 -2.73278e+08 1793.55 -4.69634e+13 7.70917e+07 -1474.49 3.72944e+13 3.94988e+07 14836.3 GPRESSURE: 179550 3.34269e+13 -2.73278e+08 1738.78 -4.69634e+13 7.70917e+07 -1528.96 3.72944e+13 3.94989e+07 14811.5 PRESSAVG: 179550 3.34269e+13 -2.73278e+08 1964.98 -4.69634e+13 7.70913e+07 -1464.55 3.72944e+13 3.94994e+07 14708.8 GPRESSAVG: 179550 3.34269e+13 -2.73278e+08 1966.17 -4.69634e+13 7.70913e+07 -1463.29 3.72944e+13 3.94994e+07 14707.1 ENERGY: 179550 7175.7049 13016.7410 5817.1174 95.0840 -31449.5879 99999999.9999 0.0000 0.0000 8510.5184 99999999.9999 303.8660 99999999.9999 99999999.9999 299.1932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179600 3.34269e+13 -2.73279e+08 1852.91 -4.69634e+13 7.70916e+07 -623.951 3.72944e+13 3.94992e+07 14350.8 GPRESSURE: 179600 3.34269e+13 -2.73279e+08 1807.04 -4.69634e+13 7.70916e+07 -563.929 3.72944e+13 3.94992e+07 14309.3 PRESSAVG: 179600 3.34269e+13 -2.73279e+08 1900.52 -4.69634e+13 7.70916e+07 -1041.72 3.72944e+13 3.94994e+07 14258.4 GPRESSAVG: 179600 3.34269e+13 -2.73279e+08 1902.28 -4.69634e+13 7.70916e+07 -1039.04 3.72944e+13 3.94994e+07 14252.6 ENERGY: 179600 7215.1976 13031.3924 5851.5586 92.7424 -31467.7039 99999999.9999 0.0000 0.0000 8355.7380 99999999.9999 298.3396 99999999.9999 99999999.9999 299.7172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179650 3.34269e+13 -2.73278e+08 2135.27 -4.69634e+13 7.7092e+07 -1253.06 3.72944e+13 3.94986e+07 14887.2 GPRESSURE: 179650 3.34269e+13 -2.73278e+08 2091.9 -4.69634e+13 7.7092e+07 -1326.67 3.72944e+13 3.94986e+07 14929.9 PRESSAVG: 179650 3.34269e+13 -2.73279e+08 1970.98 -4.69634e+13 7.70917e+07 -969.291 3.72944e+13 3.94987e+07 14162.5 GPRESSAVG: 179650 3.34269e+13 -2.73279e+08 1970.97 -4.69634e+13 7.70917e+07 -968.877 3.72944e+13 3.94987e+07 14161.2 ENERGY: 179650 7233.2500 13059.0325 5789.5186 99.5805 -31458.7845 99999999.9999 0.0000 0.0000 8458.1362 99999999.9999 301.9957 99999999.9999 99999999.9999 300.6502 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179700 3.34269e+13 -2.73279e+08 2000.71 -4.69634e+13 7.70909e+07 -733.576 3.72944e+13 3.94989e+07 15384.7 GPRESSURE: 179700 3.34269e+13 -2.73279e+08 1980.4 -4.69634e+13 7.70909e+07 -724.075 3.72944e+13 3.94989e+07 15418.3 PRESSAVG: 179700 3.34269e+13 -2.73279e+08 1969.94 -4.69634e+13 7.70912e+07 -1443.65 3.72944e+13 3.94994e+07 14277.5 GPRESSAVG: 179700 3.34269e+13 -2.73279e+08 1968.49 -4.69634e+13 7.70912e+07 -1449.11 3.72944e+13 3.94994e+07 14274.6 ENERGY: 179700 7195.2526 13090.5357 5821.2645 94.0720 -31440.7344 99999999.9999 0.0000 0.0000 8292.4868 99999999.9999 296.0813 99999999.9999 99999999.9999 299.1790 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179750 3.34269e+13 -2.73278e+08 2162.86 -4.69634e+13 7.70915e+07 -1670.63 3.72944e+13 3.94977e+07 14096.1 GPRESSURE: 179750 3.34269e+13 -2.73279e+08 2212.38 -4.69634e+13 7.70915e+07 -1707.44 3.72944e+13 3.94978e+07 14040.8 PRESSAVG: 179750 3.34269e+13 -2.73279e+08 1982.25 -4.69634e+13 7.70917e+07 -1466.98 3.72944e+13 3.94993e+07 14392.6 GPRESSAVG: 179750 3.34269e+13 -2.73279e+08 1982.62 -4.69634e+13 7.70917e+07 -1464.33 3.72944e+13 3.94993e+07 14386.2 ENERGY: 179750 7182.2591 12844.7805 5839.4401 81.7063 -31431.5724 99999999.9999 0.0000 0.0000 8426.1768 99999999.9999 300.8546 99999999.9999 99999999.9999 297.7362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179800 3.34269e+13 -2.73278e+08 1709.92 -4.69634e+13 7.70902e+07 -743.368 3.72944e+13 3.94995e+07 14439.4 GPRESSURE: 179800 3.34269e+13 -2.73278e+08 1711.78 -4.69634e+13 7.70902e+07 -735.992 3.72944e+13 3.94995e+07 14460.7 PRESSAVG: 179800 3.34269e+13 -2.73279e+08 1808.02 -4.69634e+13 7.70914e+07 -1184.06 3.72944e+13 3.94996e+07 14262.7 GPRESSAVG: 179800 3.34269e+13 -2.73279e+08 1806.69 -4.69634e+13 7.70914e+07 -1183.78 3.72944e+13 3.94996e+07 14259.2 ENERGY: 179800 7187.4837 13077.7226 5821.1298 84.8520 -31465.8339 99999999.9999 0.0000 0.0000 8288.8275 99999999.9999 295.9506 99999999.9999 99999999.9999 297.9797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179850 3.34269e+13 -2.73279e+08 2338.47 -4.69634e+13 7.70919e+07 -1414.13 3.72944e+13 3.94997e+07 14272.3 GPRESSURE: 179850 3.34269e+13 -2.73279e+08 2301.35 -4.69634e+13 7.70919e+07 -1427.2 3.72944e+13 3.94997e+07 14350.2 PRESSAVG: 179850 3.34269e+13 -2.73279e+08 1694.83 -4.69634e+13 7.70912e+07 -918.066 3.72944e+13 3.94991e+07 14100.4 GPRESSAVG: 179850 3.34269e+13 -2.73279e+08 1698.76 -4.69634e+13 7.70912e+07 -918.056 3.72944e+13 3.94991e+07 14101.3 ENERGY: 179850 7249.5361 12956.1807 5868.1539 85.1173 -31452.0770 99999999.9999 0.0000 0.0000 8276.7218 99999999.9999 295.5184 99999999.9999 99999999.9999 297.2578 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179900 3.34269e+13 -2.73279e+08 1393.39 -4.69634e+13 7.7092e+07 -1147.2 3.72944e+13 3.95006e+07 13905.6 GPRESSURE: 179900 3.34269e+13 -2.73279e+08 1422.7 -4.69634e+13 7.7092e+07 -1185.92 3.72944e+13 3.95006e+07 13980.6 PRESSAVG: 179900 3.34269e+13 -2.73279e+08 2230.13 -4.69634e+13 7.70913e+07 -1385.18 3.72944e+13 3.94993e+07 14638.6 GPRESSAVG: 179900 3.34269e+13 -2.73279e+08 2228.04 -4.69634e+13 7.70912e+07 -1385 3.72944e+13 3.94993e+07 14641.1 ENERGY: 179900 7212.1841 12942.1165 5816.6828 101.7631 -31434.3329 99999999.9999 0.0000 0.0000 8408.0106 99999999.9999 300.2060 99999999.9999 99999999.9999 298.8102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 179950 3.34269e+13 -2.73279e+08 951.649 -4.69634e+13 7.70921e+07 -1482.67 3.72944e+13 3.94978e+07 13685.6 GPRESSURE: 179950 3.34269e+13 -2.73279e+08 950.815 -4.69634e+13 7.70921e+07 -1507.69 3.72944e+13 3.94978e+07 13596.6 PRESSAVG: 179950 3.34269e+13 -2.73278e+08 1531.04 -4.69634e+13 7.70919e+07 -1338.1 3.72944e+13 3.94997e+07 14430.2 GPRESSAVG: 179950 3.34269e+13 -2.73278e+08 1532.31 -4.69634e+13 7.70919e+07 -1335.69 3.72944e+13 3.94997e+07 14421.6 ENERGY: 179950 7242.6930 13005.4963 5794.6744 101.4732 -31472.6197 99999999.9999 0.0000 0.0000 8449.1550 99999999.9999 301.6751 99999999.9999 99999999.9999 300.4967 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180000 3.34269e+13 -2.73278e+08 1503.09 -4.69634e+13 7.70913e+07 -1393.06 3.72944e+13 3.94987e+07 14408.5 GPRESSURE: 180000 3.34269e+13 -2.73278e+08 1503.74 -4.69634e+13 7.70913e+07 -1438.34 3.72944e+13 3.94986e+07 14494.8 PRESSAVG: 180000 3.34269e+13 -2.73279e+08 2010.34 -4.69634e+13 7.70917e+07 -1417.83 3.72944e+13 3.94991e+07 14203.6 GPRESSAVG: 180000 3.34269e+13 -2.73279e+08 2013.19 -4.69634e+13 7.70917e+07 -1423.48 3.72944e+13 3.94991e+07 14198.4 TIMING: 180000 CPU: 6045.41, 0.033372/step Wall: 6045.41, 0.033372/step, 0.65817 hours remaining, 71822 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 7221.7827 12945.6830 5810.1179 87.9785 -31497.8612 99999999.9999 0.0000 0.0000 8537.9655 99999999.9999 304.8460 99999999.9999 99999999.9999 300.8814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180050 3.34269e+13 -2.73279e+08 1960.13 -4.69634e+13 7.709e+07 -994.374 3.72944e+13 3.95002e+07 15120.2 GPRESSURE: 180050 3.34269e+13 -2.73278e+08 1969.93 -4.69634e+13 7.70901e+07 -1029.48 3.72944e+13 3.95002e+07 15174.7 PRESSAVG: 180050 3.34269e+13 -2.73279e+08 1599.62 -4.69634e+13 7.70918e+07 -1232.12 3.72944e+13 3.9499e+07 14141.8 GPRESSAVG: 180050 3.34269e+13 -2.73279e+08 1595.87 -4.69634e+13 7.70918e+07 -1229.19 3.72944e+13 3.9499e+07 14143.2 ENERGY: 180050 7196.4353 12989.8828 5765.9012 88.1213 -31479.1581 99999999.9999 0.0000 0.0000 8456.7028 99999999.9999 301.9445 99999999.9999 99999999.9999 299.4929 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180100 3.34269e+13 -2.73278e+08 1274.43 -4.69634e+13 7.70917e+07 -1371.58 3.72944e+13 3.94979e+07 13597.3 GPRESSURE: 180100 3.34269e+13 -2.73278e+08 1320.02 -4.69634e+13 7.70917e+07 -1407.54 3.72944e+13 3.9498e+07 13576.3 PRESSAVG: 180100 3.34269e+13 -2.73278e+08 1868.73 -4.69634e+13 7.70916e+07 -979.54 3.72944e+13 3.94995e+07 14199 GPRESSAVG: 180100 3.34269e+13 -2.73278e+08 1870.25 -4.69634e+13 7.70916e+07 -985.361 3.72944e+13 3.94995e+07 14192.5 ENERGY: 180100 7167.5183 13012.6232 5822.9448 87.1988 -31483.9989 99999999.9999 0.0000 0.0000 8363.6097 99999999.9999 298.6207 99999999.9999 99999999.9999 298.6501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180150 3.34269e+13 -2.73279e+08 2615.79 -4.69634e+13 7.70937e+07 -1570.64 3.72944e+13 3.94992e+07 14993 GPRESSURE: 180150 3.34269e+13 -2.73279e+08 2618.9 -4.69634e+13 7.70937e+07 -1590.65 3.72944e+13 3.94991e+07 14923 PRESSAVG: 180150 3.34269e+13 -2.73278e+08 1939.05 -4.69634e+13 7.70915e+07 -1155.67 3.72944e+13 3.94993e+07 14731.5 GPRESSAVG: 180150 3.34269e+13 -2.73278e+08 1939.24 -4.69634e+13 7.70915e+07 -1149.95 3.72944e+13 3.94993e+07 14724.6 ENERGY: 180150 7178.1221 13014.2152 5812.8968 88.0288 -31478.3508 99999999.9999 0.0000 0.0000 8411.9823 99999999.9999 300.3478 99999999.9999 99999999.9999 297.2209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180200 3.34269e+13 -2.73279e+08 1587.87 -4.69634e+13 7.70918e+07 -1662.17 3.72944e+13 3.94983e+07 13847.8 GPRESSURE: 180200 3.34269e+13 -2.73279e+08 1572.91 -4.69634e+13 7.70917e+07 -1698.53 3.72944e+13 3.94983e+07 13859.4 PRESSAVG: 180200 3.34269e+13 -2.73279e+08 1892.79 -4.69634e+13 7.70915e+07 -1538.12 3.72944e+13 3.94991e+07 14037.7 GPRESSAVG: 180200 3.34269e+13 -2.73279e+08 1889.87 -4.69634e+13 7.70915e+07 -1540.08 3.72944e+13 3.94991e+07 14037 ENERGY: 180200 7239.6232 13013.9907 5839.0186 100.3020 -31492.7803 99999999.9999 0.0000 0.0000 8234.9152 99999999.9999 294.0257 99999999.9999 99999999.9999 297.8788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180250 3.34269e+13 -2.73278e+08 2058.76 -4.69634e+13 7.70926e+07 -1438.46 3.72944e+13 3.94997e+07 14840.8 GPRESSURE: 180250 3.34269e+13 -2.73278e+08 2055.48 -4.69634e+13 7.70926e+07 -1505.51 3.72944e+13 3.94997e+07 14838 PRESSAVG: 180250 3.34269e+13 -2.73278e+08 1884.76 -4.69634e+13 7.70912e+07 -1068.39 3.72944e+13 3.94995e+07 14577.8 GPRESSAVG: 180250 3.34269e+13 -2.73278e+08 1887.95 -4.69634e+13 7.70912e+07 -1071.2 3.72944e+13 3.94995e+07 14573.1 ENERGY: 180250 7162.4443 12980.5532 5823.6880 102.1119 -31462.8415 99999999.9999 0.0000 0.0000 8249.5837 99999999.9999 294.5494 99999999.9999 99999999.9999 295.2777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180300 3.34269e+13 -2.73279e+08 2227.65 -4.69634e+13 7.70921e+07 -223.108 3.72944e+13 3.94993e+07 14151.3 GPRESSURE: 180300 3.34269e+13 -2.73279e+08 2191.27 -4.69634e+13 7.70922e+07 -268.269 3.72944e+13 3.94992e+07 14137 PRESSAVG: 180300 3.34269e+13 -2.73278e+08 2209.32 -4.69634e+13 7.70918e+07 -1155.17 3.72944e+13 3.94993e+07 14454.7 GPRESSAVG: 180300 3.34269e+13 -2.73278e+08 2207.14 -4.69634e+13 7.70918e+07 -1156.78 3.72944e+13 3.94993e+07 14451 ENERGY: 180300 7234.0845 12926.6625 5799.8740 97.0713 -31414.0336 99999999.9999 0.0000 0.0000 8250.2967 99999999.9999 294.5749 99999999.9999 99999999.9999 295.9964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180350 3.34269e+13 -2.73279e+08 2490.36 -4.69634e+13 7.70901e+07 -1285.91 3.72944e+13 3.94984e+07 13989.7 GPRESSURE: 180350 3.34269e+13 -2.73279e+08 2500.88 -4.69634e+13 7.709e+07 -1288.69 3.72944e+13 3.94985e+07 13983.9 PRESSAVG: 180350 3.34269e+13 -2.73279e+08 1871.7 -4.69634e+13 7.70915e+07 -1223.32 3.72944e+13 3.94992e+07 14189 GPRESSAVG: 180350 3.34269e+13 -2.73279e+08 1870.47 -4.69634e+13 7.70914e+07 -1219.22 3.72944e+13 3.94992e+07 14189.2 ENERGY: 180350 7195.7677 13066.3198 5802.4666 94.6887 -31454.6152 99999999.9999 0.0000 0.0000 8278.1651 99999999.9999 295.5699 99999999.9999 99999999.9999 297.5697 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6084.76 LOAD: AVG 3.02601 MAX 3.20459 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.98844 LDB: TIME 6084.76 LOAD: AVG 3.02601 MAX 3.08525 PROXIES: TOTAL 471 MAXPE 14 MAXPATCH 8 Refine 0.98844 PRESSURE: 180400 3.34269e+13 -2.73278e+08 1169.88 -4.69634e+13 7.7091e+07 -1077.16 3.72944e+13 3.94985e+07 15316.4 GPRESSURE: 180400 3.34269e+13 -2.73278e+08 1098.99 -4.69634e+13 7.7091e+07 -1114.84 3.72944e+13 3.94985e+07 15314.2 PRESSAVG: 180400 3.34269e+13 -2.73279e+08 1802.08 -4.69634e+13 7.70914e+07 -1173.77 3.72944e+13 3.94989e+07 14127.8 GPRESSAVG: 180400 3.34269e+13 -2.73279e+08 1803.15 -4.69634e+13 7.70914e+07 -1175.72 3.72944e+13 3.94989e+07 14123.3 ENERGY: 180400 7162.0057 12977.2216 5814.7375 80.6466 -31416.2619 99999999.9999 0.0000 0.0000 8346.8683 99999999.9999 298.0229 99999999.9999 99999999.9999 297.5470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180450 3.34269e+13 -2.73279e+08 2102.79 -4.69634e+13 7.70911e+07 -937.868 3.72944e+13 3.95008e+07 14559.1 GPRESSURE: 180450 3.34269e+13 -2.73279e+08 2101.05 -4.69634e+13 7.70912e+07 -939.062 3.72944e+13 3.95008e+07 14528.7 PRESSAVG: 180450 3.34269e+13 -2.73279e+08 1662.68 -4.69634e+13 7.70918e+07 -1337.38 3.72944e+13 3.94993e+07 14072.1 GPRESSAVG: 180450 3.34269e+13 -2.73279e+08 1663.99 -4.69634e+13 7.70918e+07 -1337.44 3.72944e+13 3.94993e+07 14068.8 ENERGY: 180450 7194.4968 13032.6448 5862.1602 92.1569 -31440.0326 99999999.9999 0.0000 0.0000 8369.2703 99999999.9999 298.8228 99999999.9999 99999999.9999 299.1343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180500 3.34269e+13 -2.73278e+08 2222.21 -4.69634e+13 7.70924e+07 -1327.62 3.72944e+13 3.94981e+07 14638 GPRESSURE: 180500 3.34269e+13 -2.73278e+08 2176.42 -4.69634e+13 7.70924e+07 -1334.05 3.72944e+13 3.94981e+07 14639.4 PRESSAVG: 180500 3.34269e+13 -2.73278e+08 1928.02 -4.69634e+13 7.70916e+07 -1291.34 3.72944e+13 3.94991e+07 14491.4 GPRESSAVG: 180500 3.34269e+13 -2.73278e+08 1926.27 -4.69634e+13 7.70916e+07 -1291.92 3.72944e+13 3.94991e+07 14486.8 TIMING: 180500 CPU: 6062.13, 0.0334377/step Wall: 6062.13, 0.0334377/step, 0.654822 hours remaining, 71707 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180500 7243.6564 13113.3760 5829.6847 90.0129 -31468.5565 99999999.9999 0.0000 0.0000 8447.7214 99999999.9999 301.6239 99999999.9999 99999999.9999 300.6918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180550 3.34269e+13 -2.73279e+08 1707.02 -4.69634e+13 7.70923e+07 -1275.75 3.72944e+13 3.95001e+07 14183.5 GPRESSURE: 180550 3.34269e+13 -2.73279e+08 1807.21 -4.69634e+13 7.70924e+07 -1289.67 3.72944e+13 3.95001e+07 14087.4 PRESSAVG: 180550 3.34269e+13 -2.73278e+08 1898.33 -4.69634e+13 7.70918e+07 -1337.4 3.72944e+13 3.94996e+07 14086.8 GPRESSAVG: 180550 3.34269e+13 -2.73278e+08 1897.68 -4.69634e+13 7.70918e+07 -1334.17 3.72944e+13 3.94996e+07 14084.6 ENERGY: 180550 7230.9888 13174.9001 5846.9747 97.4573 -31494.1860 99999999.9999 0.0000 0.0000 8394.3284 99999999.9999 299.7175 99999999.9999 99999999.9999 302.1249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180600 3.34269e+13 -2.73279e+08 1804.54 -4.69634e+13 7.7092e+07 -1139.57 3.72944e+13 3.94981e+07 14313.9 GPRESSURE: 180600 3.34269e+13 -2.73279e+08 1788.48 -4.69634e+13 7.70919e+07 -1087.17 3.72944e+13 3.94981e+07 14253.8 PRESSAVG: 180600 3.34269e+13 -2.73279e+08 1941.38 -4.69634e+13 7.70917e+07 -1161.53 3.72944e+13 3.94995e+07 14466.6 GPRESSAVG: 180600 3.34269e+13 -2.73279e+08 1946.06 -4.69634e+13 7.70917e+07 -1162.71 3.72944e+13 3.94995e+07 14460.2 ENERGY: 180600 7189.6689 13129.0876 5865.2466 83.8386 -31459.2124 99999999.9999 0.0000 0.0000 8449.1494 99999999.9999 301.6749 99999999.9999 99999999.9999 302.5187 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180650 3.34269e+13 -2.73278e+08 2178.17 -4.69634e+13 7.70918e+07 -1139.56 3.72944e+13 3.94989e+07 14429.8 GPRESSURE: 180650 3.34269e+13 -2.73278e+08 2182.26 -4.69634e+13 7.70919e+07 -1185.05 3.72944e+13 3.94989e+07 14411.6 PRESSAVG: 180650 3.34269e+13 -2.73279e+08 1925.23 -4.69634e+13 7.70918e+07 -1243.76 3.72944e+13 3.94995e+07 14019.3 GPRESSAVG: 180650 3.34269e+13 -2.73279e+08 1920.74 -4.69634e+13 7.70918e+07 -1243.34 3.72944e+13 3.94995e+07 14015.2 ENERGY: 180650 7173.1808 13152.7479 5879.1827 92.3016 -31467.7439 99999999.9999 0.0000 0.0000 8504.5477 99999999.9999 303.6528 99999999.9999 99999999.9999 305.0300 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180700 3.34269e+13 -2.73279e+08 1867.98 -4.69634e+13 7.70911e+07 -1069.05 3.72944e+13 3.94982e+07 13380.7 GPRESSURE: 180700 3.34269e+13 -2.73279e+08 1862.84 -4.69634e+13 7.70911e+07 -1082.24 3.72944e+13 3.94982e+07 13447.3 PRESSAVG: 180700 3.34269e+13 -2.73279e+08 1856.59 -4.69634e+13 7.70914e+07 -1033.85 3.72944e+13 3.94989e+07 14249.5 GPRESSAVG: 180700 3.34269e+13 -2.73279e+08 1859.55 -4.69634e+13 7.70913e+07 -1028.86 3.72944e+13 3.94989e+07 14251.3 ENERGY: 180700 7144.6862 13170.0370 5859.7262 111.5696 -31486.7752 99999999.9999 0.0000 0.0000 8459.5843 99999999.9999 302.0474 99999999.9999 99999999.9999 303.8866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180750 3.34269e+13 -2.73279e+08 1466.27 -4.69634e+13 7.70915e+07 -1139.37 3.72944e+13 3.94992e+07 15100.2 GPRESSURE: 180750 3.34269e+13 -2.73279e+08 1429.38 -4.69634e+13 7.70916e+07 -1142.62 3.72944e+13 3.94992e+07 15095.2 PRESSAVG: 180750 3.34269e+13 -2.73278e+08 2025.47 -4.69634e+13 7.70917e+07 -1161.75 3.72944e+13 3.94994e+07 14313.7 GPRESSAVG: 180750 3.34269e+13 -2.73278e+08 2024.2 -4.69634e+13 7.70917e+07 -1168.97 3.72944e+13 3.94994e+07 14308.1 ENERGY: 180750 7264.0493 13048.2628 5893.6944 89.3406 -31499.6776 99999999.9999 0.0000 0.0000 8509.7264 99999999.9999 303.8377 99999999.9999 99999999.9999 302.8331 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180800 3.34269e+13 -2.73279e+08 2039.23 -4.69634e+13 7.70922e+07 -1545.54 3.72944e+13 3.94988e+07 14249.2 GPRESSURE: 180800 3.34269e+13 -2.73279e+08 2020.82 -4.69634e+13 7.70922e+07 -1515.25 3.72944e+13 3.94987e+07 14278.2 PRESSAVG: 180800 3.34269e+13 -2.73279e+08 1664.65 -4.69634e+13 7.70916e+07 -1315.17 3.72944e+13 3.94987e+07 14225.8 GPRESSAVG: 180800 3.34269e+13 -2.73279e+08 1664.11 -4.69634e+13 7.70916e+07 -1307.88 3.72944e+13 3.94987e+07 14222 ENERGY: 180800 7264.6016 13013.7177 5869.7423 90.1460 -31463.9847 99999999.9999 0.0000 0.0000 8578.7442 99999999.9999 306.3020 99999999.9999 99999999.9999 304.1724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180850 3.34269e+13 -2.73279e+08 2049.06 -4.69634e+13 7.70915e+07 -2188.21 3.72944e+13 3.94989e+07 14712.6 GPRESSURE: 180850 3.34269e+13 -2.73279e+08 2079.92 -4.69634e+13 7.70914e+07 -2165.39 3.72944e+13 3.94989e+07 14766.6 PRESSAVG: 180850 3.34269e+13 -2.73279e+08 1826.34 -4.69634e+13 7.70917e+07 -1595.04 3.72944e+13 3.94994e+07 13996 GPRESSAVG: 180850 3.34269e+13 -2.73279e+08 1824.79 -4.69634e+13 7.70917e+07 -1597.42 3.72944e+13 3.94994e+07 13995 ENERGY: 180850 7221.4836 13099.1136 5839.6149 99.1988 -31488.4201 99999999.9999 0.0000 0.0000 8506.9320 99999999.9999 303.7380 99999999.9999 99999999.9999 303.1637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180900 3.34269e+13 -2.73279e+08 2382.8 -4.69634e+13 7.70925e+07 -1386.13 3.72944e+13 3.95e+07 14192.5 GPRESSURE: 180900 3.34269e+13 -2.73279e+08 2351.45 -4.69634e+13 7.70925e+07 -1433.63 3.72944e+13 3.94999e+07 14150 PRESSAVG: 180900 3.34269e+13 -2.73279e+08 2418.75 -4.69634e+13 7.70914e+07 -1602.83 3.72944e+13 3.94994e+07 14240.6 GPRESSAVG: 180900 3.34269e+13 -2.73279e+08 2421.17 -4.69634e+13 7.70914e+07 -1602.78 3.72944e+13 3.94994e+07 14238.2 ENERGY: 180900 7178.2806 13032.0729 5865.4833 92.5280 -31462.5163 99999999.9999 0.0000 0.0000 8473.9705 99999999.9999 302.5611 99999999.9999 99999999.9999 303.8778 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 180950 3.34269e+13 -2.73278e+08 1052.27 -4.69634e+13 7.7092e+07 -881.359 3.72944e+13 3.94986e+07 14493.8 GPRESSURE: 180950 3.34269e+13 -2.73278e+08 1017.27 -4.69634e+13 7.70919e+07 -938.241 3.72944e+13 3.94985e+07 14490 PRESSAVG: 180950 3.34269e+13 -2.73279e+08 1808.55 -4.69634e+13 7.70914e+07 -1192.67 3.72944e+13 3.9499e+07 14229.7 GPRESSAVG: 180950 3.34269e+13 -2.73279e+08 1807.39 -4.69634e+13 7.70914e+07 -1195.36 3.72944e+13 3.9499e+07 14224.8 ENERGY: 180950 7180.7971 13063.4687 5831.9644 100.0890 -31484.4253 99999999.9999 0.0000 0.0000 8557.2147 99999999.9999 305.5333 99999999.9999 99999999.9999 303.1574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181000 3.34269e+13 -2.73279e+08 2343.42 -4.69634e+13 7.70919e+07 -1882.12 3.72944e+13 3.94984e+07 14063.7 GPRESSURE: 181000 3.34269e+13 -2.73279e+08 2329.02 -4.69634e+13 7.70919e+07 -1860.9 3.72944e+13 3.94983e+07 14087.1 PRESSAVG: 181000 3.34269e+13 -2.73278e+08 2068.45 -4.69634e+13 7.70917e+07 -982.912 3.72944e+13 3.94991e+07 14184.6 GPRESSAVG: 181000 3.34269e+13 -2.73278e+08 2071.02 -4.69634e+13 7.70917e+07 -977.663 3.72944e+13 3.94991e+07 14182.1 TIMING: 181000 CPU: 6078.78, 0.0333074/step Wall: 6078.78, 0.0333074/step, 0.647645 hours remaining, 71946 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 181000 7144.7213 13061.9924 5868.4922 93.5303 -31454.8183 99999999.9999 0.0000 0.0000 8533.2567 99999999.9999 304.6779 99999999.9999 99999999.9999 303.2986 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181050 3.34269e+13 -2.73278e+08 2246.68 -4.69634e+13 7.70918e+07 -833.155 3.72944e+13 3.94992e+07 14473.4 GPRESSURE: 181050 3.34269e+13 -2.73278e+08 2235.28 -4.69634e+13 7.70918e+07 -935.05 3.72944e+13 3.94991e+07 14505.7 PRESSAVG: 181050 3.34269e+13 -2.73278e+08 1799.81 -4.69634e+13 7.70917e+07 -1172.29 3.72944e+13 3.94996e+07 14499.7 GPRESSAVG: 181050 3.34269e+13 -2.73278e+08 1800.43 -4.69634e+13 7.70917e+07 -1178.71 3.72944e+13 3.94996e+07 14497.2 ENERGY: 181050 7229.2802 13066.5234 5831.3948 84.8089 -31400.3194 99999999.9999 0.0000 0.0000 8476.1960 99999999.9999 302.6405 99999999.9999 99999999.9999 301.9098 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181100 3.34269e+13 -2.73278e+08 1526.92 -4.69634e+13 7.70914e+07 -1622.61 3.72944e+13 3.94994e+07 14682.4 GPRESSURE: 181100 3.34269e+13 -2.73279e+08 1542.57 -4.69634e+13 7.70914e+07 -1653.99 3.72944e+13 3.94994e+07 14742.8 PRESSAVG: 181100 3.34269e+13 -2.73279e+08 1532.51 -4.69634e+13 7.70917e+07 -1541.78 3.72944e+13 3.94991e+07 14526.4 GPRESSAVG: 181100 3.34269e+13 -2.73279e+08 1530.07 -4.69634e+13 7.70917e+07 -1538.96 3.72944e+13 3.94991e+07 14526.1 ENERGY: 181100 7211.2443 13154.5477 5837.1828 89.4337 -31476.6218 99999999.9999 0.0000 0.0000 8384.5377 99999999.9999 299.3679 99999999.9999 99999999.9999 302.1027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181150 3.34269e+13 -2.73279e+08 2475.17 -4.69634e+13 7.70916e+07 -1562.95 3.72944e+13 3.94995e+07 14074.1 GPRESSURE: 181150 3.34269e+13 -2.73279e+08 2441.25 -4.69634e+13 7.70917e+07 -1607.63 3.72944e+13 3.94995e+07 14046.2 PRESSAVG: 181150 3.34269e+13 -2.73279e+08 2010.01 -4.69634e+13 7.70914e+07 -1412.03 3.72944e+13 3.94996e+07 14136 GPRESSAVG: 181150 3.34269e+13 -2.73279e+08 2013.57 -4.69634e+13 7.70914e+07 -1413.05 3.72944e+13 3.94996e+07 14131 ENERGY: 181150 7236.1918 13174.5966 5874.6291 88.6183 -31475.3306 99999999.9999 0.0000 0.0000 8422.2340 99999999.9999 300.7138 99999999.9999 99999999.9999 303.1020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181200 3.34269e+13 -2.73278e+08 1453.42 -4.69634e+13 7.70916e+07 -1204.56 3.72944e+13 3.94988e+07 14602 GPRESSURE: 181200 3.34269e+13 -2.73278e+08 1488.97 -4.69634e+13 7.70916e+07 -1284.99 3.72944e+13 3.94989e+07 14634.3 PRESSAVG: 181200 3.34269e+13 -2.73279e+08 1841.31 -4.69634e+13 7.70912e+07 -1169.07 3.72944e+13 3.94997e+07 14211.9 GPRESSAVG: 181200 3.34269e+13 -2.73279e+08 1840.14 -4.69634e+13 7.70912e+07 -1172.27 3.72944e+13 3.94997e+07 14211.5 ENERGY: 181200 7263.8006 13148.7520 5845.4999 91.1453 -31484.9505 99999999.9999 0.0000 0.0000 8442.4432 99999999.9999 301.4354 99999999.9999 99999999.9999 303.0611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181250 3.34269e+13 -2.73278e+08 1927.39 -4.69634e+13 7.70917e+07 -1592.7 3.72944e+13 3.94998e+07 13394.2 GPRESSURE: 181250 3.34269e+13 -2.73278e+08 1872.38 -4.69634e+13 7.70918e+07 -1576.39 3.72944e+13 3.94998e+07 13409.3 PRESSAVG: 181250 3.34269e+13 -2.73278e+08 1712.5 -4.69634e+13 7.70919e+07 -1191.34 3.72944e+13 3.94994e+07 14386.2 GPRESSAVG: 181250 3.34269e+13 -2.73278e+08 1709.27 -4.69634e+13 7.70919e+07 -1191.73 3.72944e+13 3.94994e+07 14383.7 ENERGY: 181250 7210.6153 13089.4316 5779.8939 93.9355 -31442.3671 99999999.9999 0.0000 0.0000 8507.1461 99999999.9999 303.7456 99999999.9999 99999999.9999 302.4276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181300 3.34269e+13 -2.73278e+08 1785.07 -4.69634e+13 7.70909e+07 -688.72 3.72944e+13 3.95002e+07 15441.7 GPRESSURE: 181300 3.34269e+13 -2.73278e+08 1844.53 -4.69634e+13 7.70909e+07 -632.469 3.72944e+13 3.95003e+07 15435.5 PRESSAVG: 181300 3.34269e+13 -2.73278e+08 2066.25 -4.69634e+13 7.70916e+07 -1136.91 3.72944e+13 3.94993e+07 14598.8 GPRESSAVG: 181300 3.34269e+13 -2.73278e+08 2071.64 -4.69634e+13 7.70916e+07 -1129.4 3.72944e+13 3.94993e+07 14593.6 ENERGY: 181300 7213.7811 13106.7957 5835.5670 81.1418 -31456.6328 99999999.9999 0.0000 0.0000 8460.0032 99999999.9999 302.0624 99999999.9999 99999999.9999 302.5644 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181350 3.34269e+13 -2.73279e+08 2442.46 -4.69634e+13 7.70912e+07 -1621.11 3.72944e+13 3.95002e+07 13709 GPRESSURE: 181350 3.34269e+13 -2.73279e+08 2438.26 -4.69634e+13 7.70913e+07 -1634.24 3.72944e+13 3.95001e+07 13669.2 PRESSAVG: 181350 3.34269e+13 -2.73278e+08 2115.51 -4.69634e+13 7.70914e+07 -975.845 3.72944e+13 3.94998e+07 14126.6 GPRESSAVG: 181350 3.34269e+13 -2.73278e+08 2110.79 -4.69634e+13 7.70914e+07 -976.876 3.72944e+13 3.94998e+07 14123.8 ENERGY: 181350 7152.6740 13078.0216 5838.7584 87.4291 -31441.4155 99999999.9999 0.0000 0.0000 8467.6345 99999999.9999 302.3349 99999999.9999 99999999.9999 300.9723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181400 3.34269e+13 -2.7328e+08 1561.75 -4.69634e+13 7.70902e+07 -1301.26 3.72944e+13 3.95e+07 14381.4 GPRESSURE: 181400 3.34269e+13 -2.7328e+08 1606.03 -4.69634e+13 7.70902e+07 -1302.3 3.72944e+13 3.94999e+07 14344.1 PRESSAVG: 181400 3.34269e+13 -2.73279e+08 2012.33 -4.69634e+13 7.70915e+07 -1465.66 3.72944e+13 3.94996e+07 14274.8 GPRESSAVG: 181400 3.34269e+13 -2.73279e+08 2011.2 -4.69634e+13 7.70915e+07 -1468.07 3.72944e+13 3.94996e+07 14269.1 ENERGY: 181400 7204.5074 13030.0204 5805.6299 87.9960 -31460.4947 99999999.9999 0.0000 0.0000 8456.5216 99999999.9999 301.9381 99999999.9999 99999999.9999 303.2440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181450 3.34269e+13 -2.73278e+08 2070.88 -4.69634e+13 7.70912e+07 -1201.88 3.72944e+13 3.94979e+07 13574.1 GPRESSURE: 181450 3.34269e+13 -2.73278e+08 2059.64 -4.69634e+13 7.70912e+07 -1185.21 3.72944e+13 3.94979e+07 13562.5 PRESSAVG: 181450 3.34269e+13 -2.73279e+08 1711.43 -4.69634e+13 7.70915e+07 -1467.1 3.72944e+13 3.94991e+07 13882.9 GPRESSAVG: 181450 3.34269e+13 -2.73279e+08 1712.87 -4.69634e+13 7.70915e+07 -1467.15 3.72944e+13 3.94991e+07 13881 ENERGY: 181450 7195.9683 13169.1305 5810.0652 83.4380 -31465.2893 99999999.9999 0.0000 0.0000 8358.8066 99999999.9999 298.4492 99999999.9999 99999999.9999 300.6788 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181500 3.34269e+13 -2.73279e+08 1669.63 -4.69634e+13 7.70928e+07 -864.193 3.72944e+13 3.95003e+07 15043.8 GPRESSURE: 181500 3.34269e+13 -2.73279e+08 1670.76 -4.69634e+13 7.70928e+07 -826.689 3.72944e+13 3.95001e+07 15011.7 PRESSAVG: 181500 3.34269e+13 -2.73279e+08 2068.16 -4.69634e+13 7.70914e+07 -1390.46 3.72944e+13 3.94993e+07 14457.6 GPRESSAVG: 181500 3.34269e+13 -2.73279e+08 2068.27 -4.69634e+13 7.70914e+07 -1390.32 3.72944e+13 3.94993e+07 14452.4 TIMING: 181500 CPU: 6095.45, 0.0333418/step Wall: 6095.45, 0.0333418/step, 0.643682 hours remaining, 71595 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 181500 7207.6400 13138.5524 5832.1364 87.1217 -31445.7648 99999999.9999 0.0000 0.0000 8502.2396 99999999.9999 303.5704 99999999.9999 99999999.9999 301.6694 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181550 3.34269e+13 -2.73279e+08 2330.06 -4.69634e+13 7.70919e+07 -1613.67 3.72944e+13 3.95002e+07 13733.9 GPRESSURE: 181550 3.34269e+13 -2.73279e+08 2398.17 -4.69634e+13 7.7092e+07 -1583.48 3.72944e+13 3.95002e+07 13777.1 PRESSAVG: 181550 3.34269e+13 -2.73278e+08 2019.92 -4.69634e+13 7.70918e+07 -1148.72 3.72944e+13 3.94998e+07 14289.6 GPRESSAVG: 181550 3.34269e+13 -2.73278e+08 2019.74 -4.69634e+13 7.70918e+07 -1147.65 3.72944e+13 3.94998e+07 14286.3 ENERGY: 181550 7224.4119 13117.7334 5850.8673 80.4612 -31437.8206 99999999.9999 0.0000 0.0000 8415.0436 99999999.9999 300.4571 99999999.9999 99999999.9999 301.8289 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181600 3.34269e+13 -2.73278e+08 1510.65 -4.69634e+13 7.70919e+07 -818.069 3.72944e+13 3.94985e+07 14871.2 GPRESSURE: 181600 3.34269e+13 -2.73278e+08 1495.7 -4.69634e+13 7.70919e+07 -796.213 3.72944e+13 3.94986e+07 14809.5 PRESSAVG: 181600 3.34269e+13 -2.73278e+08 2044.28 -4.69634e+13 7.70912e+07 -1107.58 3.72944e+13 3.94992e+07 14532.6 GPRESSAVG: 181600 3.34269e+13 -2.73278e+08 2041.07 -4.69634e+13 7.70912e+07 -1108.37 3.72944e+13 3.94992e+07 14530.8 ENERGY: 181600 7230.0408 13016.6489 5829.4390 82.5159 -31424.9782 99999999.9999 0.0000 0.0000 8516.8703 99999999.9999 304.0928 99999999.9999 99999999.9999 301.7672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181650 3.34269e+13 -2.73279e+08 2614.49 -4.69634e+13 7.70923e+07 -1462.87 3.72944e+13 3.9499e+07 13910.7 GPRESSURE: 181650 3.34269e+13 -2.73279e+08 2586.59 -4.69634e+13 7.70923e+07 -1478.77 3.72944e+13 3.94989e+07 13935.2 PRESSAVG: 181650 3.34269e+13 -2.73279e+08 1978.67 -4.69634e+13 7.70914e+07 -1267.86 3.72944e+13 3.94993e+07 13848.4 GPRESSAVG: 181650 3.34269e+13 -2.73279e+08 1979.33 -4.69634e+13 7.70914e+07 -1266.41 3.72944e+13 3.94993e+07 13841.2 ENERGY: 181650 7196.0947 13082.4072 5862.0054 93.1221 -31455.4072 99999999.9999 0.0000 0.0000 8392.8784 99999999.9999 299.6657 99999999.9999 99999999.9999 300.7783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181700 3.34269e+13 -2.73279e+08 1254.88 -4.69634e+13 7.7092e+07 -1725.44 3.72944e+13 3.94992e+07 14794.2 GPRESSURE: 181700 3.34269e+13 -2.73279e+08 1337.87 -4.69634e+13 7.7092e+07 -1743.53 3.72944e+13 3.94993e+07 14805 PRESSAVG: 181700 3.34269e+13 -2.73279e+08 1897.74 -4.69634e+13 7.70917e+07 -1416.83 3.72944e+13 3.94993e+07 14494.9 GPRESSAVG: 181700 3.34269e+13 -2.73279e+08 1899.36 -4.69634e+13 7.70917e+07 -1416.88 3.72944e+13 3.94993e+07 14493.2 ENERGY: 181700 7259.7529 13034.3475 5838.0953 92.6494 -31460.1228 99999999.9999 0.0000 0.0000 8464.3442 99999999.9999 302.2174 99999999.9999 99999999.9999 301.3661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181750 3.34269e+13 -2.73279e+08 1578.89 -4.69634e+13 7.70907e+07 -1108.41 3.72944e+13 3.9498e+07 13436.8 GPRESSURE: 181750 3.34269e+13 -2.73279e+08 1683.86 -4.69634e+13 7.70906e+07 -1076.09 3.72944e+13 3.94979e+07 13465.7 PRESSAVG: 181750 3.34269e+13 -2.73279e+08 1663.65 -4.69634e+13 7.70913e+07 -1037.85 3.72944e+13 3.94989e+07 14451.9 GPRESSAVG: 181750 3.34269e+13 -2.73279e+08 1668.96 -4.69634e+13 7.70913e+07 -1040.2 3.72944e+13 3.94989e+07 14446.7 ENERGY: 181750 7133.8306 12999.3647 5899.0510 94.9477 -31436.4713 99999999.9999 0.0000 0.0000 8511.6476 99999999.9999 303.9063 99999999.9999 99999999.9999 300.9574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181800 3.34269e+13 -2.73279e+08 1726.11 -4.69634e+13 7.70908e+07 -943.66 3.72944e+13 3.9499e+07 15087.1 GPRESSURE: 181800 3.34269e+13 -2.73279e+08 1692.11 -4.69634e+13 7.70908e+07 -970.81 3.72944e+13 3.94991e+07 15137 PRESSAVG: 181800 3.34269e+13 -2.73279e+08 2150.26 -4.69634e+13 7.70914e+07 -1315.74 3.72944e+13 3.94993e+07 14570.5 GPRESSAVG: 181800 3.34269e+13 -2.73279e+08 2147.48 -4.69634e+13 7.70914e+07 -1312.73 3.72944e+13 3.94993e+07 14568.1 ENERGY: 181800 7217.0142 13058.1518 5828.4807 89.9653 -31415.8890 99999999.9999 0.0000 0.0000 8449.9215 99999999.9999 301.7024 99999999.9999 99999999.9999 301.7011 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181850 3.34269e+13 -2.73279e+08 1445.16 -4.69634e+13 7.70918e+07 -1395.47 3.72944e+13 3.94982e+07 13652 GPRESSURE: 181850 3.34269e+13 -2.73279e+08 1438.24 -4.69634e+13 7.70919e+07 -1383.03 3.72944e+13 3.94982e+07 13638.7 PRESSAVG: 181850 3.34269e+13 -2.73279e+08 1822.21 -4.69634e+13 7.70919e+07 -1247.3 3.72944e+13 3.94989e+07 13922.6 GPRESSAVG: 181850 3.34269e+13 -2.73279e+08 1820.18 -4.69634e+13 7.70919e+07 -1248.92 3.72944e+13 3.94989e+07 13923.4 ENERGY: 181850 7199.0099 13122.3968 5818.0457 91.3383 -31449.9434 99999999.9999 0.0000 0.0000 8425.1293 99999999.9999 300.8172 99999999.9999 99999999.9999 302.1870 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181900 3.34269e+13 -2.73279e+08 2238.98 -4.69634e+13 7.70917e+07 -1683.76 3.72944e+13 3.94987e+07 14415 GPRESSURE: 181900 3.34269e+13 -2.73279e+08 2256.42 -4.69634e+13 7.70917e+07 -1699.18 3.72944e+13 3.94986e+07 14388.7 PRESSAVG: 181900 3.34269e+13 -2.73278e+08 1822.43 -4.69634e+13 7.70916e+07 -1534.94 3.72944e+13 3.94992e+07 14209.2 GPRESSAVG: 181900 3.34269e+13 -2.73278e+08 1821.38 -4.69634e+13 7.70916e+07 -1533.31 3.72944e+13 3.94992e+07 14199.2 ENERGY: 181900 7207.8784 13011.2279 5853.7209 84.9138 -31454.6766 99999999.9999 0.0000 0.0000 8560.0512 99999999.9999 305.6346 99999999.9999 99999999.9999 303.1246 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 181950 3.34269e+13 -2.73278e+08 2086.91 -4.69634e+13 7.7092e+07 -1371.6 3.72944e+13 3.95019e+07 14222 GPRESSURE: 181950 3.34269e+13 -2.73278e+08 2057.76 -4.69634e+13 7.70918e+07 -1371.1 3.72944e+13 3.95018e+07 14368.8 PRESSAVG: 181950 3.34269e+13 -2.73279e+08 1943.78 -4.69634e+13 7.70915e+07 -1489.21 3.72944e+13 3.94999e+07 14280.8 GPRESSAVG: 181950 3.34269e+13 -2.73279e+08 1948.15 -4.69634e+13 7.70915e+07 -1490.46 3.72944e+13 3.94999e+07 14282.6 ENERGY: 181950 7269.7727 13143.3981 5846.5892 90.0183 -31439.7587 99999999.9999 0.0000 0.0000 8412.1169 99999999.9999 300.3526 99999999.9999 99999999.9999 302.6282 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182000 3.34269e+13 -2.73279e+08 2510.39 -4.69634e+13 7.70912e+07 -1182.23 3.72944e+13 3.94997e+07 13737.1 GPRESSURE: 182000 3.34269e+13 -2.73279e+08 2486.21 -4.69634e+13 7.70912e+07 -1195.42 3.72944e+13 3.94997e+07 13684.8 PRESSAVG: 182000 3.34269e+13 -2.73279e+08 2162.29 -4.69634e+13 7.70916e+07 -1117.68 3.72944e+13 3.94992e+07 14033.5 GPRESSAVG: 182000 3.34269e+13 -2.73279e+08 2158.5 -4.69634e+13 7.70916e+07 -1120.29 3.72944e+13 3.94992e+07 14032.2 TIMING: 182000 CPU: 6112.14, 0.0333851/step Wall: 6112.14, 0.0333851/step, 0.639881 hours remaining, 71728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 182000 7231.1836 13070.9312 5876.8013 80.3593 -31477.9607 99999999.9999 0.0000 0.0000 8448.6447 99999999.9999 301.6568 99999999.9999 99999999.9999 302.8022 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182050 3.34269e+13 -2.73279e+08 1095.04 -4.69634e+13 7.70909e+07 -1026.04 3.72944e+13 3.94999e+07 13717.8 GPRESSURE: 182050 3.34269e+13 -2.73279e+08 1067.12 -4.69634e+13 7.70908e+07 -975.772 3.72944e+13 3.94999e+07 13650.1 PRESSAVG: 182050 3.34269e+13 -2.73279e+08 1833.77 -4.69634e+13 7.70913e+07 -1146.26 3.72944e+13 3.94992e+07 14596.2 GPRESSAVG: 182050 3.34269e+13 -2.73279e+08 1837.11 -4.69634e+13 7.70913e+07 -1142.28 3.72944e+13 3.94992e+07 14586.3 ENERGY: 182050 7232.4927 13043.9030 5841.7792 86.2718 -31428.6366 99999999.9999 0.0000 0.0000 8413.1707 99999999.9999 300.3902 99999999.9999 99999999.9999 302.0604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182100 3.34269e+13 -2.73278e+08 2529.29 -4.69634e+13 7.70915e+07 -1638.7 3.72944e+13 3.94995e+07 13959.9 GPRESSURE: 182100 3.34269e+13 -2.73278e+08 2506.04 -4.69634e+13 7.70915e+07 -1728.84 3.72944e+13 3.94996e+07 14012.5 PRESSAVG: 182100 3.34269e+13 -2.73278e+08 1751.54 -4.69634e+13 7.70913e+07 -1375.12 3.72944e+13 3.94992e+07 13840.1 GPRESSAVG: 182100 3.34269e+13 -2.73278e+08 1746.39 -4.69634e+13 7.70913e+07 -1373.51 3.72944e+13 3.94992e+07 13841.3 ENERGY: 182100 7141.7193 12928.4769 5809.8616 81.2632 -31428.2375 99999999.9999 0.0000 0.0000 8555.6088 99999999.9999 305.4760 99999999.9999 99999999.9999 301.1794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182150 3.34269e+13 -2.73279e+08 1785.1 -4.69634e+13 7.70913e+07 -1305.54 3.72944e+13 3.94998e+07 14633.9 GPRESSURE: 182150 3.34269e+13 -2.73279e+08 1805.32 -4.69634e+13 7.70913e+07 -1334.25 3.72944e+13 3.94998e+07 14651.2 PRESSAVG: 182150 3.34269e+13 -2.73279e+08 1706.41 -4.69634e+13 7.70916e+07 -1315.61 3.72944e+13 3.95e+07 14094 GPRESSAVG: 182150 3.34269e+13 -2.73279e+08 1712.16 -4.69634e+13 7.70916e+07 -1322.48 3.72944e+13 3.95e+07 14091.9 ENERGY: 182150 7188.4744 12977.5615 5826.9014 97.9648 -31473.1153 99999999.9999 0.0000 0.0000 8476.0811 99999999.9999 302.6364 99999999.9999 99999999.9999 300.4075 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182200 3.34269e+13 -2.73278e+08 1489.29 -4.69634e+13 7.70911e+07 -1362.12 3.72944e+13 3.94986e+07 14779.3 GPRESSURE: 182200 3.34269e+13 -2.73278e+08 1467.16 -4.69634e+13 7.70911e+07 -1428.34 3.72944e+13 3.94986e+07 14726.3 PRESSAVG: 182200 3.34269e+13 -2.73279e+08 1946.38 -4.69634e+13 7.70915e+07 -1302.85 3.72944e+13 3.9499e+07 14303.5 GPRESSAVG: 182200 3.34269e+13 -2.73279e+08 1941.36 -4.69634e+13 7.70915e+07 -1295.09 3.72944e+13 3.9499e+07 14296.9 ENERGY: 182200 7169.8155 13037.8898 5793.8280 80.9114 -31449.5362 99999999.9999 0.0000 0.0000 8438.2479 99999999.9999 301.2856 99999999.9999 99999999.9999 299.8573 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182250 3.34269e+13 -2.73279e+08 1837.9 -4.69634e+13 7.70914e+07 -1416.91 3.72944e+13 3.94995e+07 13258.5 GPRESSURE: 182250 3.34269e+13 -2.73279e+08 1777.3 -4.69634e+13 7.70913e+07 -1410.54 3.72944e+13 3.94995e+07 13311.3 PRESSAVG: 182250 3.34269e+13 -2.73278e+08 1940.54 -4.69634e+13 7.70917e+07 -1376.24 3.72944e+13 3.94997e+07 14116.6 GPRESSAVG: 182250 3.34269e+13 -2.73278e+08 1940.53 -4.69634e+13 7.70917e+07 -1384.89 3.72944e+13 3.94997e+07 14110.9 ENERGY: 182250 7182.4634 12915.0132 5810.0517 90.1548 -31438.2654 99999999.9999 0.0000 0.0000 8413.0719 99999999.9999 300.3867 99999999.9999 99999999.9999 298.8318 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182300 3.34269e+13 -2.73279e+08 2057.92 -4.69634e+13 7.70919e+07 -1395.88 3.72944e+13 3.95002e+07 13948.8 GPRESSURE: 182300 3.34269e+13 -2.73279e+08 2050.49 -4.69634e+13 7.70919e+07 -1329.28 3.72944e+13 3.95003e+07 14004.8 PRESSAVG: 182300 3.34269e+13 -2.73279e+08 1937.74 -4.69634e+13 7.70914e+07 -1175.24 3.72944e+13 3.94994e+07 14389.6 GPRESSAVG: 182300 3.34269e+13 -2.73279e+08 1937.64 -4.69634e+13 7.70914e+07 -1172.81 3.72944e+13 3.94994e+07 14391.6 ENERGY: 182300 7146.1498 12952.0517 5791.4633 90.6786 -31459.1465 99999999.9999 0.0000 0.0000 8452.5113 99999999.9999 301.7949 99999999.9999 99999999.9999 299.5110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182350 3.34269e+13 -2.73279e+08 2547.39 -4.69634e+13 7.70922e+07 -1443.1 3.72944e+13 3.94992e+07 13650.8 GPRESSURE: 182350 3.34269e+13 -2.73279e+08 2539.3 -4.69634e+13 7.70921e+07 -1500.5 3.72944e+13 3.94992e+07 13678.9 PRESSAVG: 182350 3.34269e+13 -2.73279e+08 2231.05 -4.69634e+13 7.70918e+07 -1069.87 3.72944e+13 3.94993e+07 14125.8 GPRESSAVG: 182350 3.34269e+13 -2.73279e+08 2231.74 -4.69634e+13 7.70918e+07 -1068.56 3.72944e+13 3.94993e+07 14121.9 ENERGY: 182350 7173.9940 12939.2892 5812.3049 87.2249 -31447.5381 99999999.9999 0.0000 0.0000 8362.5649 99999999.9999 298.5834 99999999.9999 99999999.9999 297.9776 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182400 3.34269e+13 -2.73279e+08 1633.74 -4.69634e+13 7.70913e+07 -1884.81 3.72944e+13 3.94994e+07 14696.5 GPRESSURE: 182400 3.34269e+13 -2.73278e+08 1650.2 -4.69634e+13 7.70913e+07 -1909.38 3.72944e+13 3.94994e+07 14706.4 PRESSAVG: 182400 3.34269e+13 -2.73278e+08 1762.34 -4.69634e+13 7.70913e+07 -1368.46 3.72944e+13 3.94996e+07 14474.5 GPRESSAVG: 182400 3.34269e+13 -2.73278e+08 1766 -4.69634e+13 7.70913e+07 -1374.06 3.72944e+13 3.94996e+07 14471.1 ENERGY: 182400 7153.1734 13091.6199 5896.5977 80.9209 -31457.6184 99999999.9999 0.0000 0.0000 8230.0716 99999999.9999 293.8527 99999999.9999 99999999.9999 297.5432 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182450 3.34269e+13 -2.73278e+08 1512.82 -4.69634e+13 7.70926e+07 -1654.81 3.72944e+13 3.94999e+07 15845.2 GPRESSURE: 182450 3.34269e+13 -2.73278e+08 1536.94 -4.69634e+13 7.70926e+07 -1622.84 3.72944e+13 3.94999e+07 15827.1 PRESSAVG: 182450 3.34269e+13 -2.73278e+08 1656.76 -4.69634e+13 7.70913e+07 -1488.14 3.72944e+13 3.94988e+07 14132.1 GPRESSAVG: 182450 3.34269e+13 -2.73278e+08 1650.99 -4.69634e+13 7.70913e+07 -1484.69 3.72944e+13 3.94988e+07 14124.1 ENERGY: 182450 7175.7119 12914.5685 5812.3342 79.9105 -31458.6931 99999999.9999 0.0000 0.0000 8442.7193 99999999.9999 301.4453 99999999.9999 99999999.9999 298.5634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182500 3.34269e+13 -2.73278e+08 1849.89 -4.69634e+13 7.70921e+07 -1178.12 3.72944e+13 3.9499e+07 14764.3 GPRESSURE: 182500 3.34269e+13 -2.73278e+08 1876.81 -4.69634e+13 7.70921e+07 -1161.72 3.72944e+13 3.94991e+07 14773.3 PRESSAVG: 182500 3.34269e+13 -2.73279e+08 1911.47 -4.69634e+13 7.70918e+07 -1246.87 3.72944e+13 3.94994e+07 14460.4 GPRESSAVG: 182500 3.34269e+13 -2.73279e+08 1914.35 -4.69634e+13 7.70918e+07 -1251.12 3.72944e+13 3.94994e+07 14457.2 TIMING: 182500 CPU: 6128.98, 0.0336616/step Wall: 6128.98, 0.0336616/step, 0.640505 hours remaining, 71740 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 182500 7156.6127 12946.2760 5807.3092 96.0320 -31409.9546 99999999.9999 0.0000 0.0000 8409.0941 99999999.9999 300.2447 99999999.9999 99999999.9999 298.4289 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182550 3.34269e+13 -2.73279e+08 2065.31 -4.69634e+13 7.70914e+07 -1426.72 3.72944e+13 3.94989e+07 15508.9 GPRESSURE: 182550 3.34269e+13 -2.73279e+08 2029.41 -4.69634e+13 7.70914e+07 -1495.31 3.72944e+13 3.94989e+07 15488.7 PRESSAVG: 182550 3.34269e+13 -2.73278e+08 2139.82 -4.69634e+13 7.70916e+07 -1201.01 3.72944e+13 3.94991e+07 14868.9 GPRESSAVG: 182550 3.34269e+13 -2.73278e+08 2136.9 -4.69634e+13 7.70915e+07 -1199.75 3.72944e+13 3.94991e+07 14867.7 ENERGY: 182550 7162.1638 13073.6097 5838.1760 90.2723 -31467.6275 99999999.9999 0.0000 0.0000 8315.8082 99999999.9999 296.9139 99999999.9999 99999999.9999 298.8058 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182600 3.34269e+13 -2.73278e+08 1828.3 -4.69634e+13 7.70905e+07 -367.603 3.72944e+13 3.94987e+07 14795.7 GPRESSURE: 182600 3.34269e+13 -2.73278e+08 1823.56 -4.69634e+13 7.70905e+07 -375.441 3.72944e+13 3.94987e+07 14713.3 PRESSAVG: 182600 3.34269e+13 -2.73278e+08 1664.57 -4.69634e+13 7.70914e+07 -941.215 3.72944e+13 3.94994e+07 13987.3 GPRESSAVG: 182600 3.34269e+13 -2.73278e+08 1663.03 -4.69634e+13 7.70914e+07 -943.599 3.72944e+13 3.94994e+07 13982 ENERGY: 182600 7172.6976 13040.1394 5802.9317 107.1123 -31423.4197 99999999.9999 0.0000 0.0000 8392.7233 99999999.9999 299.6602 99999999.9999 99999999.9999 298.1308 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182650 3.34269e+13 -2.73279e+08 1385.15 -4.69634e+13 7.70907e+07 -1318.47 3.72944e+13 3.94997e+07 14666.3 GPRESSURE: 182650 3.34269e+13 -2.73279e+08 1380.6 -4.69634e+13 7.70908e+07 -1332.96 3.72944e+13 3.94997e+07 14685.7 PRESSAVG: 182650 3.34269e+13 -2.73279e+08 1444.76 -4.69634e+13 7.70918e+07 -1499 3.72944e+13 3.94992e+07 14660.5 GPRESSAVG: 182650 3.34269e+13 -2.73279e+08 1445.06 -4.69634e+13 7.70918e+07 -1495.82 3.72944e+13 3.94992e+07 14656.6 ENERGY: 182650 7191.9109 13043.4012 5813.7051 86.4933 -31450.9617 99999999.9999 0.0000 0.0000 8372.4136 99999999.9999 298.9350 99999999.9999 99999999.9999 299.0254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182700 3.34269e+13 -2.73278e+08 1772.22 -4.69634e+13 7.70918e+07 -1360.84 3.72944e+13 3.95001e+07 13909.7 GPRESSURE: 182700 3.34269e+13 -2.73278e+08 1782.1 -4.69634e+13 7.70918e+07 -1397.34 3.72944e+13 3.95002e+07 13867.3 PRESSAVG: 182700 3.34269e+13 -2.73279e+08 1731.96 -4.69634e+13 7.70914e+07 -1400.76 3.72944e+13 3.94992e+07 14146.6 GPRESSAVG: 182700 3.34269e+13 -2.73279e+08 1736.01 -4.69634e+13 7.70914e+07 -1403.76 3.72944e+13 3.94992e+07 14141.7 ENERGY: 182700 7163.5665 13042.7683 5817.1572 95.0237 -31464.4288 99999999.9999 0.0000 0.0000 8449.8614 99999999.9999 301.7003 99999999.9999 99999999.9999 300.5310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182750 3.34269e+13 -2.73279e+08 1963.96 -4.69634e+13 7.70917e+07 -1342.01 3.72944e+13 3.94997e+07 13344.8 GPRESSURE: 182750 3.34269e+13 -2.73279e+08 1842.11 -4.69634e+13 7.70917e+07 -1399.73 3.72944e+13 3.94996e+07 13367.1 PRESSAVG: 182750 3.34269e+13 -2.73279e+08 2094.53 -4.69634e+13 7.70917e+07 -1064.72 3.72944e+13 3.94996e+07 13853.7 GPRESSAVG: 182750 3.34269e+13 -2.73279e+08 2087.85 -4.69634e+13 7.70917e+07 -1063.08 3.72944e+13 3.94996e+07 13852.8 ENERGY: 182750 7191.7642 13178.2482 5859.8316 97.1430 -31484.6156 99999999.9999 0.0000 0.0000 8295.1705 99999999.9999 296.1771 99999999.9999 99999999.9999 300.6172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182800 3.34269e+13 -2.73279e+08 2615.53 -4.69634e+13 7.70912e+07 -1623.53 3.72944e+13 3.94998e+07 15083.4 GPRESSURE: 182800 3.34269e+13 -2.73279e+08 2592.73 -4.69634e+13 7.70912e+07 -1615.56 3.72944e+13 3.94999e+07 15160.4 PRESSAVG: 182800 3.34269e+13 -2.73279e+08 2219.26 -4.69634e+13 7.70916e+07 -1192.78 3.72944e+13 3.9499e+07 14196.3 GPRESSAVG: 182800 3.34269e+13 -2.73279e+08 2221.02 -4.69634e+13 7.70916e+07 -1196.45 3.72944e+13 3.9499e+07 14191.4 ENERGY: 182800 7229.5308 13046.0350 5842.6283 89.2075 -31437.0704 99999999.9999 0.0000 0.0000 8440.1951 99999999.9999 301.3551 99999999.9999 99999999.9999 300.4724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182850 3.34269e+13 -2.73279e+08 2568.53 -4.69634e+13 7.70914e+07 -1688.84 3.72944e+13 3.94996e+07 14506.5 GPRESSURE: 182850 3.34269e+13 -2.73279e+08 2616.55 -4.69634e+13 7.70914e+07 -1685.3 3.72944e+13 3.94997e+07 14524.2 PRESSAVG: 182850 3.34269e+13 -2.73279e+08 1861.82 -4.69634e+13 7.70914e+07 -1393.26 3.72944e+13 3.94997e+07 14163.1 GPRESSAVG: 182850 3.34269e+13 -2.73279e+08 1863.87 -4.69634e+13 7.70914e+07 -1393.46 3.72944e+13 3.94997e+07 14158.2 ENERGY: 182850 7202.3868 12996.8898 5811.3318 86.1174 -31448.4038 99999999.9999 0.0000 0.0000 8475.3928 99999999.9999 302.6119 99999999.9999 99999999.9999 300.5978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182900 3.34269e+13 -2.73279e+08 1646.92 -4.69634e+13 7.70916e+07 -1704.89 3.72944e+13 3.94998e+07 14235 GPRESSURE: 182900 3.34269e+13 -2.73279e+08 1584.99 -4.69634e+13 7.70915e+07 -1697 3.72944e+13 3.94998e+07 14243.4 PRESSAVG: 182900 3.34269e+13 -2.73279e+08 1866.44 -4.69634e+13 7.70916e+07 -1405.5 3.72944e+13 3.94993e+07 14373.5 GPRESSAVG: 182900 3.34269e+13 -2.73279e+08 1867.42 -4.69634e+13 7.70916e+07 -1401.33 3.72944e+13 3.94993e+07 14371.4 ENERGY: 182900 7190.0067 13113.6241 5816.9746 88.4477 -31459.7707 99999999.9999 0.0000 0.0000 8340.5396 99999999.9999 297.7970 99999999.9999 99999999.9999 299.7635 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 182950 3.34269e+13 -2.73279e+08 1823.05 -4.69634e+13 7.70913e+07 -1404.34 3.72944e+13 3.94991e+07 13516.5 GPRESSURE: 182950 3.34269e+13 -2.73279e+08 1746.79 -4.69634e+13 7.70913e+07 -1396 3.72944e+13 3.94991e+07 13500.4 PRESSAVG: 182950 3.34269e+13 -2.73279e+08 1795.71 -4.69634e+13 7.70916e+07 -1535.24 3.72944e+13 3.94989e+07 14187.7 GPRESSAVG: 182950 3.34269e+13 -2.73279e+08 1790.46 -4.69634e+13 7.70916e+07 -1544.58 3.72944e+13 3.94989e+07 14180.6 ENERGY: 182950 7222.5442 12970.8276 5819.9280 90.2548 -31501.2280 99999999.9999 0.0000 0.0000 8371.2422 99999999.9999 298.8932 99999999.9999 99999999.9999 299.4509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183000 3.34269e+13 -2.73278e+08 2155.52 -4.69634e+13 7.70912e+07 -1021.52 3.72944e+13 3.94993e+07 14509.5 GPRESSURE: 183000 3.34269e+13 -2.73278e+08 2262.86 -4.69634e+13 7.70913e+07 -985.343 3.72944e+13 3.94994e+07 14443.5 PRESSAVG: 183000 3.34269e+13 -2.73278e+08 2123.93 -4.69634e+13 7.70916e+07 -1282.1 3.72944e+13 3.94994e+07 14129.2 GPRESSAVG: 183000 3.34269e+13 -2.73278e+08 2128.18 -4.69634e+13 7.70916e+07 -1280.58 3.72944e+13 3.94994e+07 14129.4 TIMING: 183000 CPU: 6145.73, 0.0335088/step Wall: 6145.73, 0.0335088/step, 0.632944 hours remaining, 71888 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 183000 7195.8629 13084.4282 5825.4100 81.7583 -31460.1903 99999999.9999 0.0000 0.0000 8354.4625 99999999.9999 298.2941 99999999.9999 99999999.9999 299.9948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183050 3.34269e+13 -2.73278e+08 1461.01 -4.69634e+13 7.7092e+07 -1259.57 3.72944e+13 3.94971e+07 14686.8 GPRESSURE: 183050 3.34269e+13 -2.73278e+08 1486.22 -4.69634e+13 7.7092e+07 -1319.95 3.72944e+13 3.94971e+07 14584.5 PRESSAVG: 183050 3.34269e+13 -2.73278e+08 2097.14 -4.69634e+13 7.70916e+07 -1352.42 3.72944e+13 3.94997e+07 14364.4 GPRESSAVG: 183050 3.34269e+13 -2.73278e+08 2092.07 -4.69634e+13 7.70916e+07 -1351.44 3.72944e+13 3.94997e+07 14358.2 ENERGY: 183050 7237.9501 13019.4502 5803.6723 97.7311 -31449.3120 99999999.9999 0.0000 0.0000 8443.8485 99999999.9999 301.4856 99999999.9999 99999999.9999 302.2942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183100 3.34269e+13 -2.73278e+08 2643.78 -4.69634e+13 7.70919e+07 -1423.63 3.72944e+13 3.95008e+07 13561.2 GPRESSURE: 183100 3.34269e+13 -2.73278e+08 2618.11 -4.69634e+13 7.70919e+07 -1371.13 3.72944e+13 3.95008e+07 13513.9 PRESSAVG: 183100 3.34269e+13 -2.73278e+08 1972.42 -4.69634e+13 7.70913e+07 -1448.31 3.72944e+13 3.94996e+07 14278.8 GPRESSAVG: 183100 3.34269e+13 -2.73278e+08 1968.62 -4.69634e+13 7.70913e+07 -1445.34 3.72944e+13 3.94996e+07 14278.2 ENERGY: 183100 7197.4883 13031.6377 5872.7723 91.2272 -31469.1380 99999999.9999 0.0000 0.0000 8436.3649 99999999.9999 301.2184 99999999.9999 99999999.9999 301.2022 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183150 3.34269e+13 -2.73277e+08 2012.02 -4.69634e+13 7.70909e+07 -1219.4 3.72944e+13 3.94987e+07 13786 GPRESSURE: 183150 3.34269e+13 -2.73277e+08 2057.84 -4.69634e+13 7.70909e+07 -1225.88 3.72944e+13 3.94987e+07 13719.7 PRESSAVG: 183150 3.34269e+13 -2.73279e+08 1841.21 -4.69634e+13 7.70914e+07 -1167.45 3.72944e+13 3.94996e+07 14026.5 GPRESSAVG: 183150 3.34269e+13 -2.73279e+08 1843.86 -4.69634e+13 7.70914e+07 -1170.23 3.72944e+13 3.94997e+07 14021.2 ENERGY: 183150 7211.5162 13049.6914 5851.5911 86.3483 -31457.6004 99999999.9999 0.0000 0.0000 8320.5592 99999999.9999 297.0836 99999999.9999 99999999.9999 300.0508 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183200 3.34269e+13 -2.73278e+08 1730.38 -4.69634e+13 7.7091e+07 -1179.9 3.72944e+13 3.94987e+07 15487.8 GPRESSURE: 183200 3.34269e+13 -2.73278e+08 1729.98 -4.69634e+13 7.7091e+07 -1219.26 3.72944e+13 3.94988e+07 15474.3 PRESSAVG: 183200 3.34269e+13 -2.73279e+08 1709.52 -4.69634e+13 7.70912e+07 -1068.71 3.72944e+13 3.9499e+07 14148.7 GPRESSAVG: 183200 3.34269e+13 -2.73279e+08 1703.41 -4.69634e+13 7.70912e+07 -1067.75 3.72944e+13 3.9499e+07 14147 ENERGY: 183200 7223.6818 12987.1715 5815.5458 89.6914 -31455.6556 99999999.9999 0.0000 0.0000 8497.8164 99999999.9999 303.4125 99999999.9999 99999999.9999 300.1581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183250 3.34269e+13 -2.73279e+08 3326.32 -4.69634e+13 7.7091e+07 -1101.31 3.72944e+13 3.94999e+07 13206.7 GPRESSURE: 183250 3.34269e+13 -2.73279e+08 3288.91 -4.69634e+13 7.7091e+07 -1086.31 3.72944e+13 3.94999e+07 13221.5 PRESSAVG: 183250 3.34269e+13 -2.73278e+08 2011.54 -4.69634e+13 7.70915e+07 -1240.19 3.72944e+13 3.94992e+07 14409.9 GPRESSAVG: 183250 3.34269e+13 -2.73278e+08 2014.86 -4.69634e+13 7.70915e+07 -1243.32 3.72944e+13 3.94992e+07 14406.7 ENERGY: 183250 7212.4688 13074.5930 5802.8444 94.8481 -31446.1389 99999999.9999 0.0000 0.0000 8381.7214 99999999.9999 299.2674 99999999.9999 99999999.9999 300.2784 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183300 3.34269e+13 -2.73278e+08 1643.84 -4.69634e+13 7.70916e+07 -1233.18 3.72944e+13 3.94997e+07 13634 GPRESSURE: 183300 3.34269e+13 -2.73278e+08 1601.71 -4.69634e+13 7.70917e+07 -1243.83 3.72944e+13 3.94997e+07 13630.6 PRESSAVG: 183300 3.34269e+13 -2.73278e+08 1893.61 -4.69634e+13 7.70914e+07 -1223.52 3.72944e+13 3.94989e+07 14355.3 GPRESSAVG: 183300 3.34269e+13 -2.73278e+08 1897.12 -4.69634e+13 7.70914e+07 -1225.86 3.72944e+13 3.94989e+07 14351.1 ENERGY: 183300 7220.9424 13075.6754 5825.2067 92.4744 -31453.1583 99999999.9999 0.0000 0.0000 8351.0664 99999999.9999 298.1728 99999999.9999 99999999.9999 299.5818 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183350 3.34269e+13 -2.73279e+08 2030.57 -4.69634e+13 7.70917e+07 -2001.08 3.72944e+13 3.94997e+07 14047.3 GPRESSURE: 183350 3.34269e+13 -2.73279e+08 2040.95 -4.69634e+13 7.70916e+07 -1997.04 3.72944e+13 3.94998e+07 14134 PRESSAVG: 183350 3.34269e+13 -2.73278e+08 2029.8 -4.69634e+13 7.70915e+07 -1204.11 3.72944e+13 3.94995e+07 14496.4 GPRESSAVG: 183350 3.34269e+13 -2.73278e+08 2030.24 -4.69634e+13 7.70915e+07 -1204.75 3.72944e+13 3.94995e+07 14496 ENERGY: 183350 7242.3202 13046.5075 5856.4202 82.2505 -31479.8591 99999999.9999 0.0000 0.0000 8362.5705 99999999.9999 298.5836 99999999.9999 99999999.9999 300.1451 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183400 3.34269e+13 -2.73278e+08 1805.05 -4.69634e+13 7.70915e+07 -948.873 3.72944e+13 3.94986e+07 15077 GPRESSURE: 183400 3.34269e+13 -2.73278e+08 1807.29 -4.69634e+13 7.70915e+07 -901.23 3.72944e+13 3.94986e+07 15088.5 PRESSAVG: 183400 3.34269e+13 -2.73278e+08 1636.58 -4.69634e+13 7.70915e+07 -1322.02 3.72944e+13 3.94994e+07 14627.6 GPRESSAVG: 183400 3.34269e+13 -2.73278e+08 1631.86 -4.69634e+13 7.70915e+07 -1319.28 3.72944e+13 3.94994e+07 14625.1 ENERGY: 183400 7220.5391 13088.2638 5799.8592 86.3149 -31466.3151 99999999.9999 0.0000 0.0000 8389.6192 99999999.9999 299.5493 99999999.9999 99999999.9999 300.7490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183450 3.34269e+13 -2.73279e+08 1402.72 -4.69634e+13 7.70917e+07 -1536.21 3.72944e+13 3.94996e+07 13415.9 GPRESSURE: 183450 3.34269e+13 -2.73279e+08 1356.8 -4.69634e+13 7.70916e+07 -1621.22 3.72944e+13 3.94995e+07 13428.4 PRESSAVG: 183450 3.34269e+13 -2.73279e+08 1945.99 -4.69634e+13 7.70918e+07 -1439.92 3.72944e+13 3.94995e+07 14070.6 GPRESSAVG: 183450 3.34269e+13 -2.73279e+08 1956.08 -4.69634e+13 7.70918e+07 -1447.41 3.72944e+13 3.94995e+07 14064.5 ENERGY: 183450 7202.2430 13034.8961 5859.9343 81.6352 -31455.0574 99999999.9999 0.0000 0.0000 8375.9810 99999999.9999 299.0624 99999999.9999 99999999.9999 301.1198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183500 3.34269e+13 -2.73279e+08 1461.81 -4.69634e+13 7.70913e+07 -904.951 3.72944e+13 3.94988e+07 13850 GPRESSURE: 183500 3.34269e+13 -2.73279e+08 1502.79 -4.69634e+13 7.70913e+07 -853.07 3.72944e+13 3.94989e+07 13858.2 PRESSAVG: 183500 3.34269e+13 -2.73279e+08 1727.79 -4.69634e+13 7.70915e+07 -1192.5 3.72944e+13 3.94992e+07 14027.1 GPRESSAVG: 183500 3.34269e+13 -2.73279e+08 1723.15 -4.69634e+13 7.70915e+07 -1188.91 3.72944e+13 3.94992e+07 14025 TIMING: 183500 CPU: 6162.4, 0.0333308/step Wall: 6162.4, 0.0333308/step, 0.624953 hours remaining, 71673 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 183500 7157.6841 13064.8922 5830.8987 88.1313 -31479.3049 99999999.9999 0.0000 0.0000 8293.5575 99999999.9999 296.1195 99999999.9999 99999999.9999 298.1874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183550 3.34269e+13 -2.73278e+08 2333.45 -4.69634e+13 7.70913e+07 -1089.74 3.72944e+13 3.94977e+07 14396.6 GPRESSURE: 183550 3.34269e+13 -2.73278e+08 2303.7 -4.69634e+13 7.70913e+07 -1056.15 3.72944e+13 3.94977e+07 14388.7 PRESSAVG: 183550 3.34269e+13 -2.73279e+08 1970.6 -4.69634e+13 7.70915e+07 -1410.37 3.72944e+13 3.94995e+07 14360 GPRESSAVG: 183550 3.34269e+13 -2.73279e+08 1973.92 -4.69634e+13 7.70915e+07 -1403.76 3.72944e+13 3.94995e+07 14355.8 ENERGY: 183550 7177.5337 13082.4193 5780.4178 87.9615 -31477.4876 99999999.9999 0.0000 0.0000 8315.6862 99999999.9999 296.9096 99999999.9999 99999999.9999 298.2044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183600 3.34269e+13 -2.73279e+08 2163.08 -4.69634e+13 7.70917e+07 -1831.19 3.72944e+13 3.95e+07 14374.9 GPRESSURE: 183600 3.34269e+13 -2.73279e+08 2117.66 -4.69634e+13 7.70916e+07 -1798.75 3.72944e+13 3.94999e+07 14396.3 PRESSAVG: 183600 3.34269e+13 -2.73278e+08 1968.1 -4.69634e+13 7.70913e+07 -1193.47 3.72944e+13 3.94995e+07 14415 GPRESSAVG: 183600 3.34269e+13 -2.73278e+08 1967.57 -4.69634e+13 7.70913e+07 -1198.41 3.72944e+13 3.94995e+07 14412.6 ENERGY: 183600 7159.3415 12962.7610 5813.0883 85.9815 -31427.4654 99999999.9999 0.0000 0.0000 8415.9166 99999999.9999 300.4883 99999999.9999 99999999.9999 297.9700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183650 3.34269e+13 -2.73279e+08 1486.38 -4.69634e+13 7.70926e+07 -1955.66 3.72944e+13 3.95001e+07 13582.5 GPRESSURE: 183650 3.34269e+13 -2.73279e+08 1446.59 -4.69634e+13 7.70926e+07 -2045.06 3.72944e+13 3.95001e+07 13582.7 PRESSAVG: 183650 3.34269e+13 -2.73279e+08 2007.21 -4.69634e+13 7.70916e+07 -1483.79 3.72944e+13 3.9499e+07 14003.4 GPRESSAVG: 183650 3.34269e+13 -2.73279e+08 2009.27 -4.69634e+13 7.70916e+07 -1482.8 3.72944e+13 3.9499e+07 13998.3 ENERGY: 183650 7212.1545 13154.2501 5805.6800 85.8002 -31471.7498 99999999.9999 0.0000 0.0000 8305.1740 99999999.9999 296.5342 99999999.9999 99999999.9999 298.7355 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183700 3.34269e+13 -2.7328e+08 2614.36 -4.69634e+13 7.70916e+07 -2342.84 3.72944e+13 3.94993e+07 13130.3 GPRESSURE: 183700 3.34269e+13 -2.7328e+08 2592.81 -4.69634e+13 7.70915e+07 -2349.12 3.72944e+13 3.94994e+07 13138.1 PRESSAVG: 183700 3.34269e+13 -2.73279e+08 1784.13 -4.69634e+13 7.70916e+07 -1448.02 3.72944e+13 3.94998e+07 14212.7 GPRESSAVG: 183700 3.34269e+13 -2.73279e+08 1787.3 -4.69634e+13 7.70916e+07 -1446.03 3.72944e+13 3.94998e+07 14207.7 ENERGY: 183700 7197.2447 12997.9742 5794.7681 85.2863 -31443.6787 99999999.9999 0.0000 0.0000 8476.6907 99999999.9999 302.6582 99999999.9999 99999999.9999 300.5356 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183750 3.34269e+13 -2.73277e+08 2206.21 -4.69634e+13 7.70917e+07 -1971.8 3.72944e+13 3.95001e+07 13664.3 GPRESSURE: 183750 3.34269e+13 -2.73277e+08 2155.46 -4.69634e+13 7.70916e+07 -2002.73 3.72944e+13 3.95e+07 13713.8 PRESSAVG: 183750 3.34269e+13 -2.73279e+08 1793.43 -4.69634e+13 7.70915e+07 -1264.54 3.72944e+13 3.94997e+07 14322.2 GPRESSAVG: 183750 3.34269e+13 -2.73279e+08 1786.83 -4.69634e+13 7.70915e+07 -1266.44 3.72944e+13 3.94997e+07 14321.7 ENERGY: 183750 7214.2500 13158.0281 5842.2285 98.5398 -31454.5484 99999999.9999 0.0000 0.0000 8367.7387 99999999.9999 298.7681 99999999.9999 99999999.9999 301.8594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183800 3.34269e+13 -2.73278e+08 837.418 -4.69634e+13 7.70917e+07 -1071.37 3.72944e+13 3.95001e+07 14150.9 GPRESSURE: 183800 3.34269e+13 -2.73278e+08 866.279 -4.69634e+13 7.70917e+07 -1074.18 3.72944e+13 3.95001e+07 14163.8 PRESSAVG: 183800 3.34269e+13 -2.73278e+08 1764.46 -4.69634e+13 7.70914e+07 -1347.38 3.72944e+13 3.94993e+07 14299.5 GPRESSAVG: 183800 3.34269e+13 -2.73278e+08 1765.14 -4.69634e+13 7.70914e+07 -1348.44 3.72944e+13 3.94993e+07 14294.7 ENERGY: 183800 7221.2127 13164.0405 5810.3550 96.0876 -31439.7293 99999999.9999 0.0000 0.0000 8331.9826 99999999.9999 297.4914 99999999.9999 99999999.9999 301.6341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183850 3.34269e+13 -2.73278e+08 2334.54 -4.69634e+13 7.70922e+07 -1291.49 3.72944e+13 3.94992e+07 15283.1 GPRESSURE: 183850 3.34269e+13 -2.73278e+08 2339.62 -4.69634e+13 7.70922e+07 -1279.03 3.72944e+13 3.94992e+07 15284.5 PRESSAVG: 183850 3.34269e+13 -2.73278e+08 1747.05 -4.69634e+13 7.70914e+07 -1177.04 3.72944e+13 3.94993e+07 14470.9 GPRESSAVG: 183850 3.34269e+13 -2.73278e+08 1747.6 -4.69634e+13 7.70914e+07 -1177.58 3.72944e+13 3.94993e+07 14469.1 ENERGY: 183850 7194.1220 13098.9449 5822.3241 95.7093 -31467.2654 99999999.9999 0.0000 0.0000 8401.5087 99999999.9999 299.9739 99999999.9999 99999999.9999 301.8637 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183900 3.34269e+13 -2.7328e+08 2216.94 -4.69634e+13 7.70919e+07 -1570.09 3.72944e+13 3.94994e+07 13845.8 GPRESSURE: 183900 3.34269e+13 -2.7328e+08 2216.49 -4.69634e+13 7.70921e+07 -1542.9 3.72944e+13 3.94994e+07 13764.7 PRESSAVG: 183900 3.34269e+13 -2.73278e+08 2058.32 -4.69634e+13 7.70919e+07 -1380.77 3.72944e+13 3.94995e+07 14117.3 GPRESSAVG: 183900 3.34269e+13 -2.73278e+08 2055.93 -4.69634e+13 7.70919e+07 -1380.01 3.72944e+13 3.94995e+07 14114.5 ENERGY: 183900 7225.7597 13001.9069 5811.8713 98.5072 -31461.9490 99999999.9999 0.0000 0.0000 8478.6637 99999999.9999 302.7287 99999999.9999 99999999.9999 300.8025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 183950 3.34269e+13 -2.73279e+08 1841.22 -4.69634e+13 7.70914e+07 -610.921 3.72944e+13 3.94984e+07 14460.2 GPRESSURE: 183950 3.34269e+13 -2.73279e+08 1875.91 -4.69634e+13 7.70914e+07 -581.842 3.72944e+13 3.94984e+07 14453 PRESSAVG: 183950 3.34269e+13 -2.73279e+08 1833.14 -4.69634e+13 7.70916e+07 -1133.05 3.72944e+13 3.9499e+07 14045.8 GPRESSAVG: 183950 3.34269e+13 -2.73279e+08 1834.41 -4.69634e+13 7.70916e+07 -1132.66 3.72944e+13 3.9499e+07 14038.5 ENERGY: 183950 7218.9100 13073.5703 5795.4069 95.0547 -31452.1463 99999999.9999 0.0000 0.0000 8349.6284 99999999.9999 298.1215 99999999.9999 99999999.9999 301.5461 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184000 3.34269e+13 -2.73279e+08 2459.94 -4.69634e+13 7.70915e+07 -1827.45 3.72944e+13 3.94981e+07 13953.8 GPRESSURE: 184000 3.34269e+13 -2.73279e+08 2460.21 -4.69634e+13 7.70915e+07 -1848.38 3.72944e+13 3.94981e+07 14000.2 PRESSAVG: 184000 3.34269e+13 -2.73279e+08 1825.36 -4.69634e+13 7.70915e+07 -1175.68 3.72944e+13 3.94995e+07 14554.6 GPRESSAVG: 184000 3.34269e+13 -2.73279e+08 1829.14 -4.69634e+13 7.70915e+07 -1175.11 3.72944e+13 3.94995e+07 14554.5 TIMING: 184000 CPU: 6179.1, 0.0334165/step Wall: 6179.1, 0.0334165/step, 0.621919 hours remaining, 71914 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184000 7238.2927 13073.6700 5795.0618 90.0848 -31434.4854 99999999.9999 0.0000 0.0000 8378.2410 99999999.9999 299.1431 99999999.9999 99999999.9999 300.6367 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 PRESSURE: 184050 3.34269e+13 -2.73279e+08 1575.92 -4.69634e+13 7.70904e+07 -1370.48 3.72944e+13 3.94987e+07 14713 GPRESSURE: 184050 3.34269e+13 -2.73279e+08 1562.01 -4.69634e+13 7.70905e+07 -1393.23 3.72944e+13 3.94987e+07 14681.9 PRESSAVG: 184050 3.34269e+13 -2.73279e+08 1931.25 -4.69634e+13 7.70914e+07 -1301.81 3.72944e+13 3.94992e+07 14292.7 GPRESSAVG: 184050 3.34269e+13 -2.73279e+08 1928.61 -4.69634e+13 7.70914e+07 -1304.12 3.72944e+13 3.94992e+07 14289.1 ENERGY: 184050 7215.8055 13049.0800 5836.2659 96.7253 -31481.6498 99999999.9999 0.0000 0.0000 8390.4960 99999999.9999 299.5806 99999999.9999 99999999.9999 300.5438 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184100 3.34269e+13 -2.73279e+08 1692.09 -4.69634e+13 7.70912e+07 -1671.62 3.72944e+13 3.94994e+07 14628.8 GPRESSURE: 184100 3.34269e+13 -2.73279e+08 1675.66 -4.69634e+13 7.70912e+07 -1682.71 3.72944e+13 3.94995e+07 14605.6 PRESSAVG: 184100 3.34269e+13 -2.73279e+08 1709.48 -4.69634e+13 7.70913e+07 -1453.95 3.72944e+13 3.94987e+07 14226.5 GPRESSAVG: 184100 3.34269e+13 -2.73279e+08 1706.54 -4.69634e+13 7.70913e+07 -1450.63 3.72944e+13 3.94987e+07 14223.4 ENERGY: 184100 7190.9745 13027.4493 5776.4916 91.7909 -31465.8619 99999999.9999 0.0000 0.0000 8527.1310 99999999.9999 304.4592 99999999.9999 99999999.9999 300.6536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184150 3.34269e+13 -2.73279e+08 2073.21 -4.69634e+13 7.70911e+07 -2068.1 3.72944e+13 3.9501e+07 14192.4 GPRESSURE: 184150 3.34269e+13 -2.73279e+08 2055.44 -4.69634e+13 7.7091e+07 -2077.95 3.72944e+13 3.95009e+07 14181.6 PRESSAVG: 184150 3.34269e+13 -2.73279e+08 2101.92 -4.69634e+13 7.70915e+07 -1339.8 3.72944e+13 3.94994e+07 14412.1 GPRESSAVG: 184150 3.34269e+13 -2.73279e+08 2107.14 -4.69634e+13 7.70914e+07 -1339.66 3.72944e+13 3.94994e+07 14408.4 ENERGY: 184150 7155.9991 13059.4447 5842.9046 91.0596 -31443.9707 99999999.9999 0.0000 0.0000 8400.4751 99999999.9999 299.9369 99999999.9999 99999999.9999 300.2012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184200 3.34269e+13 -2.73279e+08 1915.9 -4.69634e+13 7.70914e+07 -921.328 3.72944e+13 3.94993e+07 13851 GPRESSURE: 184200 3.34269e+13 -2.73279e+08 1857.11 -4.69634e+13 7.70915e+07 -919.425 3.72944e+13 3.94992e+07 13868.9 PRESSAVG: 184200 3.34269e+13 -2.73278e+08 1988.59 -4.69634e+13 7.70916e+07 -1141.62 3.72944e+13 3.94996e+07 14254.7 GPRESSAVG: 184200 3.34269e+13 -2.73278e+08 1984.97 -4.69634e+13 7.70916e+07 -1141.61 3.72944e+13 3.94996e+07 14250.2 ENERGY: 184200 7169.5997 13041.3115 5763.8012 89.7206 -31440.1176 99999999.9999 0.0000 0.0000 8483.2335 99999999.9999 302.8918 99999999.9999 99999999.9999 300.4674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184250 3.34269e+13 -2.73279e+08 2107.07 -4.69634e+13 7.70917e+07 -1146.76 3.72944e+13 3.94982e+07 13747.8 GPRESSURE: 184250 3.34269e+13 -2.73279e+08 2096.98 -4.69634e+13 7.70917e+07 -1137.45 3.72944e+13 3.94981e+07 13810.2 PRESSAVG: 184250 3.34269e+13 -2.73279e+08 1812.01 -4.69634e+13 7.70917e+07 -1091.75 3.72944e+13 3.9499e+07 14398 GPRESSAVG: 184250 3.34269e+13 -2.73279e+08 1805.66 -4.69634e+13 7.70917e+07 -1094.21 3.72944e+13 3.9499e+07 14395.2 ENERGY: 184250 7195.9000 13084.1676 5821.7904 85.5387 -31473.0674 99999999.9999 0.0000 0.0000 8425.1900 99999999.9999 300.8194 99999999.9999 99999999.9999 301.5863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184300 3.34269e+13 -2.73279e+08 1471.49 -4.69634e+13 7.70914e+07 -1357.38 3.72944e+13 3.94989e+07 14633.7 GPRESSURE: 184300 3.34269e+13 -2.73279e+08 1513.97 -4.69634e+13 7.70913e+07 -1338.76 3.72944e+13 3.9499e+07 14667.7 PRESSAVG: 184300 3.34269e+13 -2.73279e+08 1468.57 -4.69634e+13 7.70919e+07 -1408.83 3.72944e+13 3.94999e+07 14027.8 GPRESSAVG: 184300 3.34269e+13 -2.73279e+08 1476.74 -4.69634e+13 7.70918e+07 -1404.53 3.72944e+13 3.94999e+07 14025.6 ENERGY: 184300 7254.1014 13016.7236 5822.0213 98.1861 -31465.5627 99999999.9999 0.0000 0.0000 8409.6611 99999999.9999 300.2649 99999999.9999 99999999.9999 301.4391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184350 3.34269e+13 -2.73279e+08 1500.93 -4.69634e+13 7.70906e+07 -425.66 3.72944e+13 3.94994e+07 14604 GPRESSURE: 184350 3.34269e+13 -2.73279e+08 1432.08 -4.69634e+13 7.70907e+07 -471.673 3.72944e+13 3.94993e+07 14588.2 PRESSAVG: 184350 3.34269e+13 -2.73278e+08 2013.47 -4.69634e+13 7.70913e+07 -1389.52 3.72944e+13 3.94996e+07 14374 GPRESSAVG: 184350 3.34269e+13 -2.73278e+08 2009.75 -4.69634e+13 7.70913e+07 -1389.2 3.72944e+13 3.94996e+07 14372.1 ENERGY: 184350 7184.5026 12923.9988 5808.7986 101.0218 -31466.0440 99999999.9999 0.0000 0.0000 8488.0372 99999999.9999 303.0633 99999999.9999 99999999.9999 299.8341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6218.47 LOAD: AVG 3.03134 MAX 3.12312 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.991253 LDB: TIME 6218.47 LOAD: AVG 3.03134 MAX 3.09109 PROXIES: TOTAL 471 MAXPE 14 MAXPATCH 8 Refine 0.991253 PRESSURE: 184400 3.34269e+13 -2.73279e+08 1541.46 -4.69634e+13 7.70902e+07 -2035.21 3.72944e+13 3.94998e+07 15099.8 GPRESSURE: 184400 3.34269e+13 -2.73279e+08 1567.42 -4.69634e+13 7.70903e+07 -2080.38 3.72944e+13 3.94998e+07 15124.4 PRESSAVG: 184400 3.34269e+13 -2.73279e+08 1924.54 -4.69634e+13 7.70911e+07 -1339.63 3.72944e+13 3.94994e+07 14420.3 GPRESSAVG: 184400 3.34269e+13 -2.73279e+08 1925.14 -4.69634e+13 7.70911e+07 -1346.07 3.72944e+13 3.94994e+07 14410.6 ENERGY: 184400 7195.4681 13012.2116 5777.4537 96.4929 -31434.5252 99999999.9999 0.0000 0.0000 8420.5630 99999999.9999 300.6542 99999999.9999 99999999.9999 299.6166 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184450 3.34269e+13 -2.73278e+08 2246.66 -4.69634e+13 7.70925e+07 -1333.48 3.72944e+13 3.94979e+07 13894 GPRESSURE: 184450 3.34269e+13 -2.73278e+08 2349.44 -4.69634e+13 7.70923e+07 -1349.23 3.72944e+13 3.9498e+07 13923.7 PRESSAVG: 184450 3.34269e+13 -2.73279e+08 1941.74 -4.69634e+13 7.70915e+07 -1515.09 3.72944e+13 3.94994e+07 14037.4 GPRESSAVG: 184450 3.34269e+13 -2.73279e+08 1946.06 -4.69634e+13 7.70915e+07 -1510.05 3.72944e+13 3.94994e+07 14036 ENERGY: 184450 7166.4994 13030.3286 5752.7653 85.9939 -31444.0400 99999999.9999 0.0000 0.0000 8435.6531 99999999.9999 301.1930 99999999.9999 99999999.9999 300.4997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184500 3.34269e+13 -2.73279e+08 2324.24 -4.69634e+13 7.70912e+07 -1418.89 3.72944e+13 3.94997e+07 13609.8 GPRESSURE: 184500 3.34269e+13 -2.73279e+08 2347.44 -4.69634e+13 7.70912e+07 -1494.49 3.72944e+13 3.94996e+07 13610.2 PRESSAVG: 184500 3.34269e+13 -2.73278e+08 1971.71 -4.69634e+13 7.70914e+07 -1182.45 3.72944e+13 3.94993e+07 14522.2 GPRESSAVG: 184500 3.34269e+13 -2.73278e+08 1970.57 -4.69634e+13 7.70914e+07 -1191.3 3.72944e+13 3.94993e+07 14519.2 TIMING: 184500 CPU: 6195.84, 0.0334766/step Wall: 6195.84, 0.0334766/step, 0.618387 hours remaining, 71693 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184500 7198.8382 12988.9355 5746.8605 91.0991 -31459.7819 99999999.9999 0.0000 0.0000 8414.2494 99999999.9999 300.4288 99999999.9999 99999999.9999 299.2038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184550 3.34269e+13 -2.73277e+08 2294.94 -4.69634e+13 7.70922e+07 -891.059 3.72944e+13 3.95018e+07 13986.7 GPRESSURE: 184550 3.34269e+13 -2.73277e+08 2232.75 -4.69634e+13 7.70922e+07 -845.353 3.72944e+13 3.95018e+07 13918.4 PRESSAVG: 184550 3.34269e+13 -2.73279e+08 1685.3 -4.69634e+13 7.70918e+07 -1098.02 3.72944e+13 3.94994e+07 14059.3 GPRESSAVG: 184550 3.34269e+13 -2.73279e+08 1687 -4.69634e+13 7.70918e+07 -1092.65 3.72944e+13 3.94994e+07 14053.2 ENERGY: 184550 7245.1166 13024.5133 5725.6353 88.1649 -31461.3933 99999999.9999 0.0000 0.0000 8333.4026 99999999.9999 297.5421 99999999.9999 99999999.9999 299.0930 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184600 3.34269e+13 -2.73279e+08 1961.89 -4.69634e+13 7.70919e+07 -1610.1 3.72944e+13 3.95004e+07 13928.4 GPRESSURE: 184600 3.34269e+13 -2.73279e+08 1981.18 -4.69634e+13 7.70919e+07 -1625.38 3.72944e+13 3.95005e+07 13904.2 PRESSAVG: 184600 3.34269e+13 -2.73279e+08 1980.29 -4.69634e+13 7.70916e+07 -1333.18 3.72944e+13 3.94994e+07 14515 GPRESSAVG: 184600 3.34269e+13 -2.73279e+08 1979.14 -4.69634e+13 7.70916e+07 -1335.9 3.72944e+13 3.94994e+07 14512.7 ENERGY: 184600 7206.4394 12983.6497 5786.2525 98.0840 -31443.8116 99999999.9999 0.0000 0.0000 8390.6339 99999999.9999 299.5856 99999999.9999 99999999.9999 297.9161 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184650 3.34269e+13 -2.73279e+08 1736.65 -4.69634e+13 7.70909e+07 -986.877 3.72944e+13 3.95001e+07 14902.3 GPRESSURE: 184650 3.34269e+13 -2.73279e+08 1634.34 -4.69634e+13 7.70909e+07 -986.106 3.72944e+13 3.95e+07 14946.8 PRESSAVG: 184650 3.34269e+13 -2.73279e+08 2150.88 -4.69634e+13 7.70913e+07 -1335.65 3.72944e+13 3.94993e+07 14470.6 GPRESSAVG: 184650 3.34269e+13 -2.73279e+08 2150.99 -4.69634e+13 7.70913e+07 -1334.78 3.72944e+13 3.94993e+07 14469.1 ENERGY: 184650 7228.8525 13015.1821 5736.6576 102.5472 -31426.3416 99999999.9999 0.0000 0.0000 8468.2611 99999999.9999 302.3572 99999999.9999 99999999.9999 299.6412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184700 3.34269e+13 -2.73278e+08 2228.43 -4.69634e+13 7.70905e+07 -1112.7 3.72944e+13 3.94978e+07 14139.1 GPRESSURE: 184700 3.34269e+13 -2.73278e+08 2204.99 -4.69634e+13 7.70906e+07 -1153.75 3.72944e+13 3.94978e+07 14160 PRESSAVG: 184700 3.34269e+13 -2.73279e+08 1707.33 -4.69634e+13 7.70913e+07 -1423.25 3.72944e+13 3.94998e+07 14231.4 GPRESSAVG: 184700 3.34269e+13 -2.73279e+08 1707.98 -4.69634e+13 7.70913e+07 -1422.41 3.72944e+13 3.94998e+07 14227.8 ENERGY: 184700 7213.9774 13107.3569 5775.3890 101.8449 -31456.8859 99999999.9999 0.0000 0.0000 8368.8837 99999999.9999 298.8090 99999999.9999 99999999.9999 300.9620 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184750 3.34269e+13 -2.73279e+08 2093.34 -4.69634e+13 7.70923e+07 -1743.12 3.72944e+13 3.94987e+07 15537.4 GPRESSURE: 184750 3.34269e+13 -2.73279e+08 2082.51 -4.69634e+13 7.70924e+07 -1680.55 3.72944e+13 3.94986e+07 15489.9 PRESSAVG: 184750 3.34269e+13 -2.73279e+08 1920.25 -4.69634e+13 7.70917e+07 -1148.43 3.72944e+13 3.94995e+07 14343.7 GPRESSAVG: 184750 3.34269e+13 -2.73279e+08 1917.3 -4.69634e+13 7.70917e+07 -1141.86 3.72944e+13 3.94995e+07 14339.3 ENERGY: 184750 7192.0530 13066.2582 5797.9978 82.1901 -31467.2427 99999999.9999 0.0000 0.0000 8422.8574 99999999.9999 300.7361 99999999.9999 99999999.9999 300.7665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184800 3.34269e+13 -2.73279e+08 1936.95 -4.69634e+13 7.70916e+07 -985.231 3.72944e+13 3.94987e+07 14379 GPRESSURE: 184800 3.34269e+13 -2.73279e+08 1920.45 -4.69634e+13 7.70916e+07 -1012.62 3.72944e+13 3.94987e+07 14419.5 PRESSAVG: 184800 3.34269e+13 -2.73278e+08 1864.94 -4.69634e+13 7.70915e+07 -970.534 3.72944e+13 3.94994e+07 14311.1 GPRESSAVG: 184800 3.34269e+13 -2.73278e+08 1868.58 -4.69634e+13 7.70915e+07 -975.188 3.72944e+13 3.94994e+07 14305.2 ENERGY: 184800 7201.8379 13057.2972 5749.7245 82.1455 -31449.6347 99999999.9999 0.0000 0.0000 8409.3494 99999999.9999 300.2538 99999999.9999 99999999.9999 301.1700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184850 3.34269e+13 -2.73279e+08 2183.72 -4.69634e+13 7.70915e+07 -1389.76 3.72944e+13 3.95003e+07 14402.9 GPRESSURE: 184850 3.34269e+13 -2.73279e+08 2170.64 -4.69634e+13 7.70916e+07 -1400.16 3.72944e+13 3.95004e+07 14369.6 PRESSAVG: 184850 3.34269e+13 -2.73279e+08 1814.41 -4.69634e+13 7.70915e+07 -1272.26 3.72944e+13 3.94994e+07 14112.2 GPRESSAVG: 184850 3.34269e+13 -2.73279e+08 1816.07 -4.69634e+13 7.70915e+07 -1269.39 3.72944e+13 3.94994e+07 14110.7 ENERGY: 184850 7197.5609 12949.3611 5782.4104 89.2746 -31478.9430 99999999.9999 0.0000 0.0000 8516.1513 99999999.9999 304.0671 99999999.9999 99999999.9999 299.9937 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184900 3.34269e+13 -2.73279e+08 1658.8 -4.69634e+13 7.70913e+07 -1449.02 3.72944e+13 3.94998e+07 13630.7 GPRESSURE: 184900 3.34269e+13 -2.73279e+08 1622.62 -4.69634e+13 7.70912e+07 -1538.38 3.72944e+13 3.94998e+07 13625.9 PRESSAVG: 184900 3.34269e+13 -2.73279e+08 1795.27 -4.69634e+13 7.70914e+07 -1165.46 3.72944e+13 3.94995e+07 14294.4 GPRESSAVG: 184900 3.34269e+13 -2.73279e+08 1787.84 -4.69634e+13 7.70914e+07 -1172.81 3.72944e+13 3.94995e+07 14288.3 ENERGY: 184900 7221.0290 13036.8151 5789.3585 83.3383 -31480.1523 99999999.9999 0.0000 0.0000 8357.2752 99999999.9999 298.3945 99999999.9999 99999999.9999 299.9597 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 184950 3.34269e+13 -2.73279e+08 760.68 -4.69634e+13 7.70914e+07 -890.363 3.72944e+13 3.95002e+07 13524.7 GPRESSURE: 184950 3.34269e+13 -2.73279e+08 775.443 -4.69634e+13 7.70914e+07 -937.21 3.72944e+13 3.95003e+07 13472.6 PRESSAVG: 184950 3.34269e+13 -2.73278e+08 1934.98 -4.69634e+13 7.70914e+07 -1310.31 3.72944e+13 3.94993e+07 14429.4 GPRESSAVG: 184950 3.34269e+13 -2.73278e+08 1936.99 -4.69634e+13 7.70914e+07 -1311.86 3.72944e+13 3.94993e+07 14427.6 ENERGY: 184950 7207.8357 12900.0501 5752.8943 82.5035 -31439.6761 99999999.9999 0.0000 0.0000 8519.6710 99999999.9999 304.1928 99999999.9999 99999999.9999 300.3474 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185000 3.34269e+13 -2.73279e+08 1634.8 -4.69634e+13 7.70914e+07 -1416.7 3.72944e+13 3.94995e+07 14408.8 GPRESSURE: 185000 3.34269e+13 -2.73279e+08 1675.37 -4.69634e+13 7.70914e+07 -1389.84 3.72944e+13 3.94995e+07 14404.6 PRESSAVG: 185000 3.34269e+13 -2.73278e+08 1876.99 -4.69634e+13 7.70914e+07 -1214.7 3.72944e+13 3.94993e+07 14389.4 GPRESSAVG: 185000 3.34269e+13 -2.73278e+08 1874.23 -4.69634e+13 7.70915e+07 -1216.7 3.72944e+13 3.94993e+07 14385 TIMING: 185000 CPU: 6212.56, 0.033441/step Wall: 6212.56, 0.033441/step, 0.613085 hours remaining, 71814 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 185000 7240.0127 13042.4433 5792.2156 82.9623 -31472.6466 99999999.9999 0.0000 0.0000 8385.7969 99999999.9999 299.4129 99999999.9999 99999999.9999 299.7682 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185050 3.34269e+13 -2.73279e+08 2294.18 -4.69634e+13 7.70925e+07 -2004.18 3.72944e+13 3.94982e+07 14584.9 GPRESSURE: 185050 3.34269e+13 -2.73279e+08 2263.91 -4.69634e+13 7.70925e+07 -1969.36 3.72944e+13 3.94983e+07 14552.5 PRESSAVG: 185050 3.34269e+13 -2.73279e+08 2036.36 -4.69634e+13 7.70918e+07 -1248.75 3.72944e+13 3.94991e+07 14132.1 GPRESSAVG: 185050 3.34269e+13 -2.73279e+08 2037.24 -4.69634e+13 7.70918e+07 -1247.22 3.72944e+13 3.94991e+07 14127.5 ENERGY: 185050 7144.6299 13061.0204 5802.0954 83.7787 -31486.3800 99999999.9999 0.0000 0.0000 8348.3788 99999999.9999 298.0769 99999999.9999 99999999.9999 299.1092 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185100 3.34269e+13 -2.7328e+08 2247.04 -4.69634e+13 7.70914e+07 -1318.37 3.72944e+13 3.95003e+07 13367.5 GPRESSURE: 185100 3.34269e+13 -2.7328e+08 2272.54 -4.69634e+13 7.70915e+07 -1342.73 3.72944e+13 3.95003e+07 13398 PRESSAVG: 185100 3.34269e+13 -2.73279e+08 2069.39 -4.69634e+13 7.70913e+07 -1379.77 3.72944e+13 3.94991e+07 14496.3 GPRESSAVG: 185100 3.34269e+13 -2.73279e+08 2067.57 -4.69634e+13 7.70913e+07 -1378.72 3.72944e+13 3.94991e+07 14494.4 ENERGY: 185100 7206.7638 12916.0805 5805.7119 100.7593 -31450.5124 99999999.9999 0.0000 0.0000 8429.6236 99999999.9999 300.9777 99999999.9999 99999999.9999 299.8213 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185150 3.34269e+13 -2.73278e+08 1704.5 -4.69634e+13 7.70906e+07 -945.715 3.72944e+13 3.94984e+07 13750.4 GPRESSURE: 185150 3.34269e+13 -2.73278e+08 1709.08 -4.69634e+13 7.70906e+07 -982.348 3.72944e+13 3.94983e+07 13717.2 PRESSAVG: 185150 3.34269e+13 -2.73279e+08 2026.84 -4.69634e+13 7.70913e+07 -1290.35 3.72944e+13 3.94998e+07 14320.5 GPRESSAVG: 185150 3.34269e+13 -2.73279e+08 2026.81 -4.69634e+13 7.70913e+07 -1291.54 3.72944e+13 3.94998e+07 14316.5 ENERGY: 185150 7219.5480 12959.2177 5829.0427 91.2421 -31439.8002 99999999.9999 0.0000 0.0000 8371.0871 99999999.9999 298.8877 99999999.9999 99999999.9999 299.1862 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185200 3.34269e+13 -2.73278e+08 1926.37 -4.69634e+13 7.70908e+07 -1177.07 3.72944e+13 3.95e+07 14079.2 GPRESSURE: 185200 3.34269e+13 -2.73278e+08 1941.44 -4.69634e+13 7.70908e+07 -1166.62 3.72944e+13 3.94999e+07 14053.8 PRESSAVG: 185200 3.34269e+13 -2.73279e+08 1960.18 -4.69634e+13 7.70916e+07 -1178.05 3.72944e+13 3.94991e+07 14146.9 GPRESSAVG: 185200 3.34269e+13 -2.73279e+08 1961.43 -4.69634e+13 7.70916e+07 -1179.28 3.72944e+13 3.94991e+07 14145 ENERGY: 185200 7252.0464 13076.5778 5828.1919 89.4698 -31448.6596 99999999.9999 0.0000 0.0000 8347.5706 99999999.9999 298.0480 99999999.9999 99999999.9999 299.2360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185250 3.34269e+13 -2.73279e+08 1862.08 -4.69634e+13 7.70908e+07 -1415.4 3.72944e+13 3.94983e+07 14340.7 GPRESSURE: 185250 3.34269e+13 -2.73279e+08 1874.12 -4.69634e+13 7.70909e+07 -1428.14 3.72944e+13 3.94984e+07 14295.3 PRESSAVG: 185250 3.34269e+13 -2.73279e+08 1919.11 -4.69634e+13 7.70919e+07 -1109.63 3.72944e+13 3.94993e+07 14284.1 GPRESSAVG: 185250 3.34269e+13 -2.73279e+08 1918.57 -4.69634e+13 7.70919e+07 -1109.74 3.72944e+13 3.94993e+07 14276.8 ENERGY: 185250 7202.3432 13069.6537 5800.3261 85.2637 -31484.0244 99999999.9999 0.0000 0.0000 8397.7053 99999999.9999 299.8381 99999999.9999 99999999.9999 299.0145 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185300 3.34269e+13 -2.73279e+08 2015.42 -4.69634e+13 7.70924e+07 -893.252 3.72944e+13 3.94999e+07 15014.8 GPRESSURE: 185300 3.34269e+13 -2.73279e+08 2038.44 -4.69634e+13 7.70924e+07 -964.5 3.72944e+13 3.95e+07 15048.1 PRESSAVG: 185300 3.34269e+13 -2.73279e+08 1820.29 -4.69634e+13 7.70915e+07 -1342.68 3.72944e+13 3.94989e+07 14002 GPRESSAVG: 185300 3.34269e+13 -2.73279e+08 1817.3 -4.69634e+13 7.70915e+07 -1345.7 3.72944e+13 3.94989e+07 14001.5 ENERGY: 185300 7147.5926 13000.5504 5809.9118 91.2794 -31500.0849 99999999.9999 0.0000 0.0000 8447.3788 99999999.9999 301.6116 99999999.9999 99999999.9999 299.3178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185350 3.34269e+13 -2.73279e+08 2059.04 -4.69634e+13 7.70919e+07 -1184.86 3.72944e+13 3.95e+07 14200.4 GPRESSURE: 185350 3.34269e+13 -2.73279e+08 2090.4 -4.69634e+13 7.70919e+07 -1207.43 3.72944e+13 3.95001e+07 14111.7 PRESSAVG: 185350 3.34269e+13 -2.73278e+08 2091.87 -4.69634e+13 7.70916e+07 -1343.17 3.72944e+13 3.94994e+07 14425.8 GPRESSAVG: 185350 3.34269e+13 -2.73278e+08 2095.91 -4.69634e+13 7.70916e+07 -1341.8 3.72944e+13 3.94994e+07 14419.5 ENERGY: 185350 7200.4705 13048.9497 5810.4160 91.2606 -31467.6931 99999999.9999 0.0000 0.0000 8436.2342 99999999.9999 301.2137 99999999.9999 99999999.9999 299.7081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185400 3.34269e+13 -2.73279e+08 1768.33 -4.69634e+13 7.7093e+07 -702.484 3.72944e+13 3.94997e+07 14097.6 GPRESSURE: 185400 3.34269e+13 -2.73279e+08 1712.98 -4.69634e+13 7.7093e+07 -695.237 3.72944e+13 3.94996e+07 14073.1 PRESSAVG: 185400 3.34269e+13 -2.73279e+08 1922.14 -4.69634e+13 7.70914e+07 -1167.14 3.72944e+13 3.94994e+07 14190.2 GPRESSAVG: 185400 3.34269e+13 -2.73279e+08 1918.73 -4.69634e+13 7.70914e+07 -1167.6 3.72944e+13 3.94994e+07 14186.3 ENERGY: 185400 7151.1637 13039.5355 5832.2309 90.4983 -31435.0593 99999999.9999 0.0000 0.0000 8375.0975 99999999.9999 299.0308 99999999.9999 99999999.9999 300.3687 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185450 3.34269e+13 -2.73279e+08 1870.04 -4.69634e+13 7.70916e+07 -881.354 3.72944e+13 3.95001e+07 14905.6 GPRESSURE: 185450 3.34269e+13 -2.73279e+08 1875.4 -4.69634e+13 7.70917e+07 -886.487 3.72944e+13 3.95001e+07 14909.2 PRESSAVG: 185450 3.34269e+13 -2.73279e+08 1985.25 -4.69634e+13 7.70919e+07 -1339.61 3.72944e+13 3.94995e+07 14330.3 GPRESSAVG: 185450 3.34269e+13 -2.73279e+08 1984.28 -4.69634e+13 7.70919e+07 -1340.72 3.72944e+13 3.94995e+07 14332.1 ENERGY: 185450 7206.9217 12906.8949 5807.8758 87.6076 -31439.7684 99999999.9999 0.0000 0.0000 8485.5453 99999999.9999 302.9744 99999999.9999 99999999.9999 300.0079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185500 3.34269e+13 -2.73279e+08 2301.86 -4.69634e+13 7.7091e+07 -1064.07 3.72944e+13 3.95e+07 13361.5 GPRESSURE: 185500 3.34269e+13 -2.73279e+08 2246.68 -4.69634e+13 7.70909e+07 -994.957 3.72944e+13 3.95001e+07 13404.8 PRESSAVG: 185500 3.34269e+13 -2.73279e+08 1818.92 -4.69634e+13 7.70917e+07 -1224.35 3.72944e+13 3.9499e+07 14258.2 GPRESSAVG: 185500 3.34269e+13 -2.73279e+08 1821.77 -4.69634e+13 7.70917e+07 -1222.17 3.72944e+13 3.9499e+07 14258.8 TIMING: 185500 CPU: 6229.29, 0.0334548/step Wall: 6229.29, 0.0334548/step, 0.608691 hours remaining, 72032 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 185500 7258.9609 13138.1855 5815.4287 84.8255 -31450.3470 99999999.9999 0.0000 0.0000 8352.8892 99999999.9999 298.2379 99999999.9999 99999999.9999 300.1783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185550 3.34269e+13 -2.73278e+08 1657.74 -4.69634e+13 7.70904e+07 -1294.36 3.72944e+13 3.94998e+07 14229.4 GPRESSURE: 185550 3.34269e+13 -2.73278e+08 1717.86 -4.69634e+13 7.70905e+07 -1361.58 3.72944e+13 3.94998e+07 14108.5 PRESSAVG: 185550 3.34269e+13 -2.73279e+08 1901.94 -4.69634e+13 7.70917e+07 -1391.93 3.72944e+13 3.94993e+07 14223.1 GPRESSAVG: 185550 3.34269e+13 -2.73279e+08 1903.27 -4.69634e+13 7.70917e+07 -1395.67 3.72944e+13 3.94993e+07 14212.4 ENERGY: 185550 7186.0892 13036.3504 5820.9371 82.7428 -31430.1585 99999999.9999 0.0000 0.0000 8490.7172 99999999.9999 303.1590 99999999.9999 99999999.9999 301.1819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185600 3.34269e+13 -2.73279e+08 1601.57 -4.69634e+13 7.70922e+07 -1440.9 3.72944e+13 3.94997e+07 14770.8 GPRESSURE: 185600 3.34269e+13 -2.73279e+08 1585 -4.69634e+13 7.70922e+07 -1426.73 3.72944e+13 3.94996e+07 14727.3 PRESSAVG: 185600 3.34269e+13 -2.73279e+08 1839.15 -4.69634e+13 7.70913e+07 -1437.62 3.72944e+13 3.94989e+07 14269.5 GPRESSAVG: 185600 3.34269e+13 -2.73279e+08 1841.22 -4.69634e+13 7.70913e+07 -1434.69 3.72944e+13 3.94989e+07 14267.8 ENERGY: 185600 7226.2850 13003.8434 5825.5631 89.1547 -31406.3334 99999999.9999 0.0000 0.0000 8421.1494 99999999.9999 300.6751 99999999.9999 99999999.9999 301.8034 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185650 3.34269e+13 -2.73279e+08 2262.41 -4.69634e+13 7.70916e+07 -1150.01 3.72944e+13 3.94984e+07 14554.8 GPRESSURE: 185650 3.34269e+13 -2.73279e+08 2234.04 -4.69634e+13 7.70916e+07 -1108.75 3.72944e+13 3.94983e+07 14563.1 PRESSAVG: 185650 3.34269e+13 -2.73279e+08 1798.39 -4.69634e+13 7.70914e+07 -846.492 3.72944e+13 3.94993e+07 14292.1 GPRESSAVG: 185650 3.34269e+13 -2.73279e+08 1793.82 -4.69634e+13 7.70914e+07 -849.019 3.72944e+13 3.94992e+07 14290.9 ENERGY: 185650 7225.4784 13062.3861 5810.1164 90.9943 -31440.9303 99999999.9999 0.0000 0.0000 8408.1781 99999999.9999 300.2120 99999999.9999 99999999.9999 301.1991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185700 3.34269e+13 -2.73278e+08 2073.15 -4.69634e+13 7.7092e+07 -1441.02 3.72944e+13 3.94993e+07 14703.4 GPRESSURE: 185700 3.34269e+13 -2.73278e+08 2075.16 -4.69634e+13 7.70921e+07 -1435.52 3.72944e+13 3.94994e+07 14670.5 PRESSAVG: 185700 3.34269e+13 -2.73278e+08 1718.79 -4.69634e+13 7.70914e+07 -1286.81 3.72944e+13 3.94994e+07 14204.3 GPRESSAVG: 185700 3.34269e+13 -2.73278e+08 1719.93 -4.69634e+13 7.70914e+07 -1286.12 3.72944e+13 3.94994e+07 14198.4 ENERGY: 185700 7190.1193 13037.2565 5788.3966 96.3671 -31474.6607 99999999.9999 0.0000 0.0000 8552.8461 99999999.9999 305.3773 99999999.9999 99999999.9999 301.9151 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185750 3.34269e+13 -2.73278e+08 2114.12 -4.69634e+13 7.70915e+07 -823.614 3.72944e+13 3.94984e+07 13564.2 GPRESSURE: 185750 3.34269e+13 -2.73278e+08 2061.78 -4.69634e+13 7.70915e+07 -903.187 3.72944e+13 3.94984e+07 13607.4 PRESSAVG: 185750 3.34269e+13 -2.73278e+08 1947.2 -4.69634e+13 7.70914e+07 -1140.72 3.72944e+13 3.94996e+07 14317.9 GPRESSAVG: 185750 3.34269e+13 -2.73278e+08 1945.92 -4.69634e+13 7.70914e+07 -1137.57 3.72944e+13 3.94996e+07 14316.5 ENERGY: 185750 7173.4637 13106.8825 5822.4627 86.5004 -31460.1101 99999999.9999 0.0000 0.0000 8495.9867 99999999.9999 303.3472 99999999.9999 99999999.9999 302.5718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185800 3.34269e+13 -2.73279e+08 2037.11 -4.69634e+13 7.70916e+07 -2218.06 3.72944e+13 3.94995e+07 15177.9 GPRESSURE: 185800 3.34269e+13 -2.73279e+08 2007.6 -4.69634e+13 7.70916e+07 -2227.62 3.72944e+13 3.94995e+07 15123.6 PRESSAVG: 185800 3.34269e+13 -2.73278e+08 2137.38 -4.69634e+13 7.70919e+07 -1567.04 3.72944e+13 3.94992e+07 14169.3 GPRESSAVG: 185800 3.34269e+13 -2.73278e+08 2136.89 -4.69634e+13 7.70919e+07 -1567.3 3.72944e+13 3.94992e+07 14162.2 ENERGY: 185800 7204.6582 13039.4473 5817.7703 93.9175 -31462.1336 99999999.9999 0.0000 0.0000 8544.5218 99999999.9999 305.0801 99999999.9999 99999999.9999 303.0721 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185850 3.34269e+13 -2.73279e+08 1573.9 -4.69634e+13 7.70913e+07 -1153.74 3.72944e+13 3.94978e+07 13693.9 GPRESSURE: 185850 3.34269e+13 -2.73279e+08 1602.21 -4.69634e+13 7.70913e+07 -1165.12 3.72944e+13 3.94978e+07 13700.8 PRESSAVG: 185850 3.34269e+13 -2.73279e+08 1869.13 -4.69634e+13 7.70918e+07 -1223.82 3.72944e+13 3.94991e+07 13961 GPRESSAVG: 185850 3.34269e+13 -2.73279e+08 1871.42 -4.69634e+13 7.70918e+07 -1221.81 3.72944e+13 3.94991e+07 13963.3 ENERGY: 185850 7203.9714 13041.2978 5832.0219 89.8389 -31446.5622 99999999.9999 0.0000 0.0000 8522.7332 99999999.9999 304.3021 99999999.9999 99999999.9999 302.5935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185900 3.34269e+13 -2.73279e+08 1251.03 -4.69634e+13 7.70924e+07 -1606.67 3.72944e+13 3.95005e+07 14451 GPRESSURE: 185900 3.34269e+13 -2.73279e+08 1208 -4.69634e+13 7.70924e+07 -1601.27 3.72944e+13 3.95005e+07 14410.1 PRESSAVG: 185900 3.34269e+13 -2.73279e+08 1846.61 -4.69634e+13 7.70914e+07 -1302.87 3.72944e+13 3.94996e+07 14574 GPRESSAVG: 185900 3.34269e+13 -2.73279e+08 1846.94 -4.69634e+13 7.70914e+07 -1302.74 3.72944e+13 3.94996e+07 14568.4 ENERGY: 185900 7170.5706 13097.5159 5854.3689 90.2421 -31450.8893 99999999.9999 0.0000 0.0000 8497.1175 99999999.9999 303.3875 99999999.9999 99999999.9999 303.6121 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 185950 3.34269e+13 -2.73279e+08 1265.86 -4.69634e+13 7.70923e+07 -961.724 3.72944e+13 3.9499e+07 14032.5 GPRESSURE: 185950 3.34269e+13 -2.73279e+08 1305.85 -4.69634e+13 7.70924e+07 -906.228 3.72944e+13 3.94989e+07 13992.4 PRESSAVG: 185950 3.34269e+13 -2.73279e+08 1838.51 -4.69634e+13 7.70919e+07 -1287.47 3.72944e+13 3.94991e+07 14267.3 GPRESSAVG: 185950 3.34269e+13 -2.73279e+08 1843.37 -4.69634e+13 7.70919e+07 -1288.33 3.72944e+13 3.94991e+07 14263.1 ENERGY: 185950 7220.4890 13000.0043 5789.3712 103.2170 -31444.0195 99999999.9999 0.0000 0.0000 8488.7001 99999999.9999 303.0870 99999999.9999 99999999.9999 302.1410 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186000 3.34269e+13 -2.73278e+08 1998.63 -4.69634e+13 7.70917e+07 -1378.94 3.72944e+13 3.95e+07 13993 GPRESSURE: 186000 3.34269e+13 -2.73278e+08 2001.6 -4.69634e+13 7.70917e+07 -1350.59 3.72944e+13 3.95e+07 13988.4 PRESSAVG: 186000 3.34269e+13 -2.73278e+08 1668.4 -4.69634e+13 7.70917e+07 -1258.99 3.72944e+13 3.94995e+07 13935.5 GPRESSAVG: 186000 3.34269e+13 -2.73278e+08 1662.21 -4.69634e+13 7.70917e+07 -1255.6 3.72944e+13 3.94995e+07 13932 TIMING: 186000 CPU: 6245.98, 0.0333712/step Wall: 6245.98, 0.0333712/step, 0.602535 hours remaining, 71821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 186000 7145.1178 13109.3593 5785.7938 100.2077 -31429.7026 99999999.9999 0.0000 0.0000 8480.0268 99999999.9999 302.7773 99999999.9999 99999999.9999 302.5086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186050 3.34269e+13 -2.73278e+08 3087.49 -4.69634e+13 7.70917e+07 -1407.81 3.72944e+13 3.94999e+07 15484.7 GPRESSURE: 186050 3.34269e+13 -2.73278e+08 3114.47 -4.69634e+13 7.70917e+07 -1412.94 3.72944e+13 3.94999e+07 15458.5 PRESSAVG: 186050 3.34269e+13 -2.73278e+08 2341.31 -4.69634e+13 7.70914e+07 -1183.08 3.72944e+13 3.94992e+07 14834.6 GPRESSAVG: 186050 3.34269e+13 -2.73278e+08 2347 -4.69634e+13 7.70914e+07 -1182.82 3.72944e+13 3.94992e+07 14829.1 ENERGY: 186050 7257.3349 12937.6782 5840.5623 106.0716 -31464.6839 99999999.9999 0.0000 0.0000 8470.5986 99999999.9999 302.4407 99999999.9999 99999999.9999 301.6504 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186100 3.34269e+13 -2.73279e+08 2330.24 -4.69634e+13 7.70914e+07 -1312.77 3.72944e+13 3.94988e+07 13363.5 GPRESSURE: 186100 3.34269e+13 -2.73279e+08 2364.79 -4.69634e+13 7.70914e+07 -1299.19 3.72944e+13 3.94988e+07 13438.7 PRESSAVG: 186100 3.34269e+13 -2.73279e+08 2219.45 -4.69634e+13 7.70915e+07 -1184.62 3.72944e+13 3.94996e+07 14012.4 GPRESSAVG: 186100 3.34269e+13 -2.73279e+08 2217.2 -4.69634e+13 7.70915e+07 -1185.77 3.72944e+13 3.94996e+07 14012.2 ENERGY: 186100 7189.0500 12988.9810 5788.7219 93.5877 -31463.2799 99999999.9999 0.0000 0.0000 8508.0214 99999999.9999 303.7769 99999999.9999 99999999.9999 301.5700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186150 3.34269e+13 -2.73279e+08 1657.69 -4.69634e+13 7.70912e+07 -1618.54 3.72944e+13 3.94983e+07 14534.2 GPRESSURE: 186150 3.34269e+13 -2.73279e+08 1606.37 -4.69634e+13 7.70912e+07 -1581.62 3.72944e+13 3.94983e+07 14618 PRESSAVG: 186150 3.34269e+13 -2.73279e+08 1882.84 -4.69634e+13 7.70912e+07 -1487.46 3.72944e+13 3.94992e+07 14090.8 GPRESSAVG: 186150 3.34269e+13 -2.73279e+08 1880.63 -4.69634e+13 7.70912e+07 -1482.46 3.72944e+13 3.94992e+07 14085.9 ENERGY: 186150 7184.3711 13053.4942 5861.6007 93.7008 -31456.8762 99999999.9999 0.0000 0.0000 8324.0301 99999999.9999 297.2075 99999999.9999 99999999.9999 299.8870 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186200 3.34269e+13 -2.73278e+08 2342.31 -4.69634e+13 7.70903e+07 -1427.6 3.72944e+13 3.94996e+07 13722.6 GPRESSURE: 186200 3.34269e+13 -2.73278e+08 2388.75 -4.69634e+13 7.70903e+07 -1435.14 3.72944e+13 3.94997e+07 13808.6 PRESSAVG: 186200 3.34269e+13 -2.73279e+08 1736.21 -4.69634e+13 7.70919e+07 -1260.38 3.72944e+13 3.94994e+07 14080.6 GPRESSAVG: 186200 3.34269e+13 -2.73279e+08 1736.76 -4.69634e+13 7.70919e+07 -1261.66 3.72944e+13 3.94994e+07 14081.4 ENERGY: 186200 7192.8207 12986.9460 5794.7680 88.7850 -31474.0613 99999999.9999 0.0000 0.0000 8398.8636 99999999.9999 299.8794 99999999.9999 99999999.9999 298.8674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186250 3.34269e+13 -2.7328e+08 1716.86 -4.69634e+13 7.70913e+07 160.5 3.72944e+13 3.94986e+07 14616.1 GPRESSURE: 186250 3.34269e+13 -2.7328e+08 1702.98 -4.69634e+13 7.70913e+07 139.617 3.72944e+13 3.94985e+07 14642.5 PRESSAVG: 186250 3.34269e+13 -2.73279e+08 1813.72 -4.69634e+13 7.70914e+07 -1311.11 3.72944e+13 3.94998e+07 14398.9 GPRESSAVG: 186250 3.34269e+13 -2.73279e+08 1810.72 -4.69634e+13 7.70914e+07 -1315.2 3.72944e+13 3.94998e+07 14394.4 ENERGY: 186250 7224.0636 12960.4035 5840.2407 92.8937 -31447.5451 99999999.9999 0.0000 0.0000 8362.4614 99999999.9999 298.5797 99999999.9999 99999999.9999 298.5206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186300 3.34269e+13 -2.73279e+08 2438.62 -4.69634e+13 7.70919e+07 -1024.71 3.72944e+13 3.9499e+07 13990 GPRESSURE: 186300 3.34269e+13 -2.73279e+08 2487.56 -4.69634e+13 7.70919e+07 -998.655 3.72944e+13 3.9499e+07 13964.6 PRESSAVG: 186300 3.34269e+13 -2.73279e+08 2120.43 -4.69634e+13 7.70915e+07 -973.655 3.72944e+13 3.94994e+07 14552.8 GPRESSAVG: 186300 3.34269e+13 -2.73279e+08 2125.17 -4.69634e+13 7.70915e+07 -973.202 3.72944e+13 3.94994e+07 14547.6 ENERGY: 186300 7180.5315 13010.0039 5843.8170 93.3546 -31463.9312 99999999.9999 0.0000 0.0000 8399.6557 99999999.9999 299.9077 99999999.9999 99999999.9999 300.1545 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186350 3.34269e+13 -2.73279e+08 2072.55 -4.69634e+13 7.70928e+07 -1761.03 3.72944e+13 3.95004e+07 13367.7 GPRESSURE: 186350 3.34269e+13 -2.73279e+08 2142.94 -4.69634e+13 7.70927e+07 -1727.38 3.72944e+13 3.95004e+07 13429.1 PRESSAVG: 186350 3.34269e+13 -2.73279e+08 1725.31 -4.69634e+13 7.70917e+07 -1255.05 3.72944e+13 3.94997e+07 14164 GPRESSAVG: 186350 3.34269e+13 -2.73279e+08 1727.39 -4.69634e+13 7.70917e+07 -1254.56 3.72944e+13 3.94997e+07 14161.7 ENERGY: 186350 7173.8957 12963.1130 5814.0356 92.8530 -31458.5719 99999999.9999 0.0000 0.0000 8408.3943 99999999.9999 300.2197 99999999.9999 99999999.9999 299.9216 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186400 3.34269e+13 -2.73279e+08 1927.37 -4.69634e+13 7.70923e+07 -890.236 3.72944e+13 3.94978e+07 15017.2 GPRESSURE: 186400 3.34269e+13 -2.73279e+08 1916.63 -4.69634e+13 7.70923e+07 -951.258 3.72944e+13 3.94979e+07 15007.9 PRESSAVG: 186400 3.34269e+13 -2.73278e+08 2118.42 -4.69634e+13 7.70915e+07 -1226.4 3.72944e+13 3.94991e+07 14018.9 GPRESSAVG: 186400 3.34269e+13 -2.73278e+08 2118.93 -4.69634e+13 7.70915e+07 -1229.01 3.72944e+13 3.94991e+07 14019.5 ENERGY: 186400 7196.4678 13007.9713 5833.4236 97.8081 -31464.0123 99999999.9999 0.0000 0.0000 8366.5563 99999999.9999 298.7259 99999999.9999 99999999.9999 300.0656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186450 3.34269e+13 -2.7328e+08 2097.26 -4.69634e+13 7.70922e+07 -1477.42 3.72944e+13 3.95e+07 15066.7 GPRESSURE: 186450 3.34269e+13 -2.7328e+08 2066.39 -4.69634e+13 7.70922e+07 -1547.83 3.72944e+13 3.95e+07 14998.5 PRESSAVG: 186450 3.34269e+13 -2.73279e+08 2114.96 -4.69634e+13 7.70915e+07 -1356.44 3.72944e+13 3.94994e+07 14540 GPRESSAVG: 186450 3.34269e+13 -2.73279e+08 2108.62 -4.69634e+13 7.70915e+07 -1353.84 3.72944e+13 3.94994e+07 14534.1 ENERGY: 186450 7179.7747 13021.0490 5846.5491 86.1563 -31452.7123 99999999.9999 0.0000 0.0000 8328.8809 99999999.9999 297.3807 99999999.9999 99999999.9999 298.1271 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186500 3.34269e+13 -2.73279e+08 2123.16 -4.69634e+13 7.70916e+07 -659.881 3.72944e+13 3.94991e+07 14174.8 GPRESSURE: 186500 3.34269e+13 -2.73278e+08 2133.07 -4.69634e+13 7.70916e+07 -664.153 3.72944e+13 3.94991e+07 14183.4 PRESSAVG: 186500 3.34269e+13 -2.73279e+08 1855.43 -4.69634e+13 7.70918e+07 -1281.01 3.72944e+13 3.94992e+07 14127.4 GPRESSAVG: 186500 3.34269e+13 -2.73279e+08 1857.12 -4.69634e+13 7.70918e+07 -1281.9 3.72944e+13 3.94992e+07 14125.5 TIMING: 186500 CPU: 6262.75, 0.0335573/step Wall: 6262.75, 0.0335573/step, 0.601236 hours remaining, 71697 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 186500 7219.3362 12966.3402 5839.8777 81.0634 -31481.6959 99999999.9999 0.0000 0.0000 8361.9237 99999999.9999 298.5605 99999999.9999 99999999.9999 298.5442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186550 3.34269e+13 -2.73279e+08 2144.22 -4.69634e+13 7.70912e+07 -1344.45 3.72944e+13 3.94971e+07 14170.2 GPRESSURE: 186550 3.34269e+13 -2.73278e+08 2165.62 -4.69634e+13 7.70912e+07 -1333.08 3.72944e+13 3.9497e+07 14132 PRESSAVG: 186550 3.34269e+13 -2.73279e+08 1763.26 -4.69634e+13 7.70911e+07 -1079.41 3.72944e+13 3.94995e+07 14293 GPRESSAVG: 186550 3.34269e+13 -2.73279e+08 1764.13 -4.69634e+13 7.70911e+07 -1079.71 3.72944e+13 3.94995e+07 14290.6 ENERGY: 186550 7184.7950 12899.9346 5805.9433 83.1316 -31430.5104 99999999.9999 0.0000 0.0000 8432.2385 99999999.9999 301.0711 99999999.9999 99999999.9999 298.3917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186600 3.34269e+13 -2.73278e+08 1489.13 -4.69634e+13 7.70911e+07 -760.556 3.72944e+13 3.94993e+07 13890.7 GPRESSURE: 186600 3.34269e+13 -2.73278e+08 1464.82 -4.69634e+13 7.70912e+07 -740.546 3.72944e+13 3.94994e+07 13853.8 PRESSAVG: 186600 3.34269e+13 -2.73279e+08 1880.56 -4.69634e+13 7.70915e+07 -1198.97 3.72944e+13 3.94993e+07 14336.9 GPRESSAVG: 186600 3.34269e+13 -2.73279e+08 1880.78 -4.69634e+13 7.70915e+07 -1202.53 3.72944e+13 3.94993e+07 14332 ENERGY: 186600 7150.2087 12999.0852 5827.3268 93.9645 -31429.7802 99999999.9999 0.0000 0.0000 8386.3623 99999999.9999 299.4331 99999999.9999 99999999.9999 299.5124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186650 3.34269e+13 -2.73279e+08 1795.44 -4.69634e+13 7.70908e+07 -1046.45 3.72944e+13 3.94996e+07 15825.8 GPRESSURE: 186650 3.34269e+13 -2.73279e+08 1797.06 -4.69634e+13 7.70908e+07 -1041.38 3.72944e+13 3.94996e+07 15843.4 PRESSAVG: 186650 3.34269e+13 -2.73279e+08 1827.68 -4.69634e+13 7.70912e+07 -1178.8 3.72944e+13 3.94995e+07 14327.5 GPRESSAVG: 186650 3.34269e+13 -2.73279e+08 1829.41 -4.69634e+13 7.70912e+07 -1174.01 3.72944e+13 3.94995e+07 14325.4 ENERGY: 186650 7170.1296 13010.0855 5798.4156 90.2685 -31449.3031 99999999.9999 0.0000 0.0000 8414.2109 99999999.9999 300.4274 99999999.9999 99999999.9999 298.6769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186700 3.34269e+13 -2.73278e+08 1640.5 -4.69634e+13 7.70904e+07 -1258.27 3.72944e+13 3.94998e+07 13894.1 GPRESSURE: 186700 3.34269e+13 -2.73278e+08 1637.57 -4.69634e+13 7.70904e+07 -1285.39 3.72944e+13 3.94997e+07 13931.3 PRESSAVG: 186700 3.34269e+13 -2.73279e+08 1905.06 -4.69634e+13 7.70913e+07 -1365.63 3.72944e+13 3.94993e+07 14298.5 GPRESSAVG: 186700 3.34269e+13 -2.73279e+08 1901.16 -4.69634e+13 7.70913e+07 -1369.62 3.72944e+13 3.94993e+07 14296.1 ENERGY: 186700 7206.2763 13036.3459 5791.2923 83.5157 -31445.4497 99999999.9999 0.0000 0.0000 8365.7243 99999999.9999 298.6962 99999999.9999 99999999.9999 299.7919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186750 3.34269e+13 -2.73279e+08 1618.9 -4.69634e+13 7.70919e+07 -1280.56 3.72944e+13 3.95003e+07 14449.5 GPRESSURE: 186750 3.34269e+13 -2.73279e+08 1691.71 -4.69634e+13 7.70919e+07 -1321.22 3.72944e+13 3.95004e+07 14432.1 PRESSAVG: 186750 3.34269e+13 -2.73279e+08 1889.94 -4.69634e+13 7.70913e+07 -915.868 3.72944e+13 3.94993e+07 14397 GPRESSAVG: 186750 3.34269e+13 -2.73279e+08 1892.73 -4.69634e+13 7.70913e+07 -919.996 3.72944e+13 3.94993e+07 14391 ENERGY: 186750 7232.8257 12967.1103 5828.4282 91.7425 -31420.1760 99999999.9999 0.0000 0.0000 8463.6474 99999999.9999 302.1925 99999999.9999 99999999.9999 299.8010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186800 3.34269e+13 -2.73279e+08 2334.01 -4.69634e+13 7.70922e+07 -992.271 3.72944e+13 3.94998e+07 13654.3 GPRESSURE: 186800 3.34269e+13 -2.73279e+08 2286.96 -4.69634e+13 7.70923e+07 -1089.67 3.72944e+13 3.94998e+07 13651.4 PRESSAVG: 186800 3.34269e+13 -2.73279e+08 1971.84 -4.69634e+13 7.70916e+07 -1513.36 3.72944e+13 3.94997e+07 14302.3 GPRESSAVG: 186800 3.34269e+13 -2.73279e+08 1972.25 -4.69634e+13 7.70916e+07 -1506.72 3.72944e+13 3.94997e+07 14302.1 ENERGY: 186800 7214.5361 13051.1910 5825.1762 93.1015 -31487.3035 99999999.9999 0.0000 0.0000 8432.1612 99999999.9999 301.0683 99999999.9999 99999999.9999 299.6544 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186850 3.34269e+13 -2.73278e+08 2125.27 -4.69634e+13 7.70907e+07 -1097.23 3.72944e+13 3.94976e+07 14219.1 GPRESSURE: 186850 3.34269e+13 -2.73278e+08 2132.68 -4.69634e+13 7.70907e+07 -1160.53 3.72944e+13 3.94976e+07 14203.1 PRESSAVG: 186850 3.34269e+13 -2.73278e+08 1926.67 -4.69634e+13 7.70914e+07 -1531.88 3.72944e+13 3.94991e+07 14343.9 GPRESSAVG: 186850 3.34269e+13 -2.73278e+08 1928.59 -4.69634e+13 7.70914e+07 -1536.32 3.72944e+13 3.94991e+07 14337.2 ENERGY: 186850 7255.2189 12955.7340 5821.1341 93.6962 -31443.2122 99999999.9999 0.0000 0.0000 8477.1161 99999999.9999 302.6734 99999999.9999 99999999.9999 300.6824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186900 3.34269e+13 -2.73279e+08 1901.34 -4.69634e+13 7.70914e+07 -963.833 3.72944e+13 3.94978e+07 14613.5 GPRESSURE: 186900 3.34269e+13 -2.73279e+08 1861.8 -4.69634e+13 7.70914e+07 -970.131 3.72944e+13 3.94978e+07 14650.2 PRESSAVG: 186900 3.34269e+13 -2.73279e+08 1767.88 -4.69634e+13 7.70915e+07 -1223.18 3.72944e+13 3.94994e+07 14126.5 GPRESSAVG: 186900 3.34269e+13 -2.73279e+08 1768.55 -4.69634e+13 7.70915e+07 -1222.63 3.72944e+13 3.94994e+07 14122.4 ENERGY: 186900 7182.1247 13169.1078 5797.7020 87.4624 -31438.2375 99999999.9999 0.0000 0.0000 8378.3984 99999999.9999 299.1487 99999999.9999 99999999.9999 301.1274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 186950 3.34269e+13 -2.73278e+08 1799.62 -4.69634e+13 7.70914e+07 -669.051 3.72944e+13 3.95008e+07 14500.9 GPRESSURE: 186950 3.34269e+13 -2.73278e+08 1832.5 -4.69634e+13 7.70914e+07 -621.087 3.72944e+13 3.95008e+07 14514.7 PRESSAVG: 186950 3.34269e+13 -2.73279e+08 1987.78 -4.69634e+13 7.70918e+07 -1259.96 3.72944e+13 3.94992e+07 14756.1 GPRESSAVG: 186950 3.34269e+13 -2.73279e+08 1988.63 -4.69634e+13 7.70918e+07 -1253.92 3.72944e+13 3.94992e+07 14751.9 ENERGY: 186950 7168.4298 12971.8679 5843.8744 83.0340 -31455.3227 99999999.9999 0.0000 0.0000 8457.2698 99999999.9999 301.9648 99999999.9999 99999999.9999 301.2111 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187000 3.34269e+13 -2.73278e+08 2563.49 -4.69634e+13 7.70916e+07 -2404.42 3.72944e+13 3.94994e+07 13936.4 GPRESSURE: 187000 3.34269e+13 -2.73278e+08 2552.01 -4.69634e+13 7.70917e+07 -2396.66 3.72944e+13 3.94994e+07 13840.3 PRESSAVG: 187000 3.34269e+13 -2.73278e+08 1992.29 -4.69634e+13 7.70911e+07 -1320.26 3.72944e+13 3.94994e+07 14450.5 GPRESSAVG: 187000 3.34269e+13 -2.73278e+08 1993.87 -4.69634e+13 7.70911e+07 -1323.24 3.72944e+13 3.94994e+07 14444.8 TIMING: 187000 CPU: 6279.49, 0.0334797/step Wall: 6279.49, 0.0334797/step, 0.595194 hours remaining, 71785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 187000 7226.9026 13008.7923 5813.7550 90.7426 -31489.1105 99999999.9999 0.0000 0.0000 8367.6410 99999999.9999 298.7646 99999999.9999 99999999.9999 300.2495 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187050 3.34269e+13 -2.73279e+08 1483.85 -4.69634e+13 7.70927e+07 -1077.66 3.72944e+13 3.94999e+07 14112.5 GPRESSURE: 187050 3.34269e+13 -2.73279e+08 1511.37 -4.69634e+13 7.70926e+07 -1064.32 3.72944e+13 3.95e+07 14138.2 PRESSAVG: 187050 3.34269e+13 -2.73279e+08 1937.34 -4.69634e+13 7.70917e+07 -1083.58 3.72944e+13 3.94998e+07 14197 GPRESSAVG: 187050 3.34269e+13 -2.73279e+08 1937.11 -4.69634e+13 7.70917e+07 -1082.59 3.72944e+13 3.94998e+07 14193.1 ENERGY: 187050 7231.9692 13062.0428 5831.1728 85.9453 -31498.9304 99999999.9999 0.0000 0.0000 8454.5519 99999999.9999 301.8677 99999999.9999 99999999.9999 300.7476 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187100 3.34269e+13 -2.73279e+08 1524.71 -4.69634e+13 7.70921e+07 -1414.14 3.72944e+13 3.94991e+07 13527.4 GPRESSURE: 187100 3.34269e+13 -2.73279e+08 1493.24 -4.69634e+13 7.70921e+07 -1391.77 3.72944e+13 3.94992e+07 13513.7 PRESSAVG: 187100 3.34269e+13 -2.73278e+08 1697.65 -4.69634e+13 7.70917e+07 -1234.6 3.72944e+13 3.94991e+07 14241.3 GPRESSAVG: 187100 3.34269e+13 -2.73278e+08 1694.07 -4.69634e+13 7.70917e+07 -1235.53 3.72944e+13 3.94991e+07 14239.2 ENERGY: 187100 7263.0653 13100.5200 5857.4247 88.6880 -31479.0721 99999999.9999 0.0000 0.0000 8375.5104 99999999.9999 299.0456 99999999.9999 99999999.9999 301.1148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187150 3.34269e+13 -2.73278e+08 1892.6 -4.69634e+13 7.70918e+07 -515.666 3.72944e+13 3.94998e+07 13366.6 GPRESSURE: 187150 3.34269e+13 -2.73278e+08 1949.07 -4.69634e+13 7.70918e+07 -540.544 3.72944e+13 3.94998e+07 13304.2 PRESSAVG: 187150 3.34269e+13 -2.73279e+08 2093.29 -4.69634e+13 7.70917e+07 -997.632 3.72944e+13 3.9499e+07 14195.2 GPRESSAVG: 187150 3.34269e+13 -2.73279e+08 2095.4 -4.69634e+13 7.70917e+07 -999.651 3.72944e+13 3.9499e+07 14191.3 ENERGY: 187150 7165.7614 13037.7686 5796.5879 94.3193 -31438.6000 99999999.9999 0.0000 0.0000 8529.5175 99999999.9999 304.5444 99999999.9999 99999999.9999 302.1481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187200 3.34269e+13 -2.73279e+08 1753.71 -4.69634e+13 7.70913e+07 -1039.06 3.72944e+13 3.95006e+07 15185.4 GPRESSURE: 187200 3.34269e+13 -2.73279e+08 1812.47 -4.69634e+13 7.70913e+07 -972.344 3.72944e+13 3.95006e+07 15121.4 PRESSAVG: 187200 3.34269e+13 -2.73278e+08 2138.31 -4.69634e+13 7.70915e+07 -1210.88 3.72944e+13 3.94998e+07 14220.3 GPRESSAVG: 187200 3.34269e+13 -2.73278e+08 2143.79 -4.69634e+13 7.70915e+07 -1212.18 3.72944e+13 3.94998e+07 14218.2 ENERGY: 187200 7196.4130 12970.7429 5828.2347 80.8982 -31475.4262 99999999.9999 0.0000 0.0000 8491.8079 99999999.9999 303.1980 99999999.9999 99999999.9999 302.0122 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187250 3.34269e+13 -2.73278e+08 2362.27 -4.69634e+13 7.70907e+07 -1227.45 3.72944e+13 3.94983e+07 15012.4 GPRESSURE: 187250 3.34269e+13 -2.73278e+08 2322.29 -4.69634e+13 7.70907e+07 -1226.69 3.72944e+13 3.94983e+07 15036.1 PRESSAVG: 187250 3.34269e+13 -2.73279e+08 1849.81 -4.69634e+13 7.70915e+07 -1496.2 3.72944e+13 3.9499e+07 14314.7 GPRESSAVG: 187250 3.34269e+13 -2.73279e+08 1844.27 -4.69634e+13 7.70915e+07 -1494.76 3.72944e+13 3.9499e+07 14311.6 ENERGY: 187250 7226.4513 12985.2260 5808.7502 85.6627 -31486.8512 99999999.9999 0.0000 0.0000 8470.0707 99999999.9999 302.4218 99999999.9999 99999999.9999 301.0894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187300 3.34269e+13 -2.73279e+08 1880.04 -4.69634e+13 7.70917e+07 -961.658 3.72944e+13 3.94999e+07 13770.8 GPRESSURE: 187300 3.34269e+13 -2.73279e+08 1840.96 -4.69634e+13 7.70917e+07 -1028.33 3.72944e+13 3.94999e+07 13747.8 PRESSAVG: 187300 3.34269e+13 -2.73279e+08 1764.44 -4.69634e+13 7.70918e+07 -1420.57 3.72944e+13 3.94994e+07 14196.1 GPRESSAVG: 187300 3.34269e+13 -2.73279e+08 1764.75 -4.69634e+13 7.70918e+07 -1420.77 3.72944e+13 3.94994e+07 14192 ENERGY: 187300 7147.9193 13075.6554 5782.4290 99.2100 -31508.2040 99999999.9999 0.0000 0.0000 8442.6651 99999999.9999 301.4433 99999999.9999 99999999.9999 300.9929 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187350 3.34269e+13 -2.7328e+08 1657.39 -4.69634e+13 7.70913e+07 -1407.85 3.72944e+13 3.94987e+07 15621.1 GPRESSURE: 187350 3.34269e+13 -2.7328e+08 1622.1 -4.69634e+13 7.70913e+07 -1438.9 3.72944e+13 3.94987e+07 15589.2 PRESSAVG: 187350 3.34269e+13 -2.73279e+08 1636.03 -4.69634e+13 7.70915e+07 -1000.87 3.72944e+13 3.94995e+07 14076.2 GPRESSAVG: 187350 3.34269e+13 -2.73279e+08 1635.15 -4.69634e+13 7.70914e+07 -1003.08 3.72944e+13 3.94995e+07 14072.7 ENERGY: 187350 7218.2033 13107.7140 5779.7291 82.7711 -31493.0314 99999999.9999 0.0000 0.0000 8458.3928 99999999.9999 302.0049 99999999.9999 99999999.9999 300.8901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187400 3.34269e+13 -2.73279e+08 1875.54 -4.69634e+13 7.70918e+07 -1955.65 3.72944e+13 3.94999e+07 13357.2 GPRESSURE: 187400 3.34269e+13 -2.73279e+08 1898.44 -4.69634e+13 7.70918e+07 -1946.3 3.72944e+13 3.95e+07 13377.4 PRESSAVG: 187400 3.34269e+13 -2.73279e+08 1682.59 -4.69634e+13 7.70915e+07 -1407.54 3.72944e+13 3.94993e+07 14368.3 GPRESSAVG: 187400 3.34269e+13 -2.73279e+08 1682.86 -4.69634e+13 7.70915e+07 -1403.28 3.72944e+13 3.94994e+07 14365.9 ENERGY: 187400 7251.4830 13144.0129 5836.8374 99.6113 -31481.6203 99999999.9999 0.0000 0.0000 8310.1597 99999999.9999 296.7123 99999999.9999 99999999.9999 301.5384 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187450 3.34269e+13 -2.73278e+08 2103.13 -4.69634e+13 7.70919e+07 -916.73 3.72944e+13 3.94994e+07 13196.9 GPRESSURE: 187450 3.34269e+13 -2.73278e+08 2066.31 -4.69634e+13 7.70918e+07 -914.868 3.72944e+13 3.94994e+07 13242.2 PRESSAVG: 187450 3.34269e+13 -2.73278e+08 2211.08 -4.69634e+13 7.70918e+07 -1176.28 3.72944e+13 3.94989e+07 14569.3 GPRESSAVG: 187450 3.34269e+13 -2.73278e+08 2211.05 -4.69634e+13 7.70918e+07 -1179.8 3.72944e+13 3.94989e+07 14566.3 ENERGY: 187450 7205.6713 13041.3169 5820.9057 94.1493 -31482.1519 99999999.9999 0.0000 0.0000 8473.6516 99999999.9999 302.5497 99999999.9999 99999999.9999 300.7243 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187500 3.34269e+13 -2.7328e+08 1221.06 -4.69634e+13 7.70918e+07 -1021.2 3.72944e+13 3.94997e+07 15628.1 GPRESSURE: 187500 3.34269e+13 -2.7328e+08 1299.61 -4.69634e+13 7.70917e+07 -1026.55 3.72944e+13 3.94998e+07 15636.6 PRESSAVG: 187500 3.34269e+13 -2.73279e+08 2070.44 -4.69634e+13 7.70918e+07 -1488.99 3.72944e+13 3.94989e+07 14418.2 GPRESSAVG: 187500 3.34269e+13 -2.73279e+08 2073.97 -4.69634e+13 7.70918e+07 -1484.46 3.72944e+13 3.94989e+07 14414.6 TIMING: 187500 CPU: 6296.27, 0.0335598/step Wall: 6296.27, 0.0335598/step, 0.591957 hours remaining, 71668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 187500 7158.7628 13090.4695 5785.8653 98.9332 -31478.6007 99999999.9999 0.0000 0.0000 8499.4921 99999999.9999 303.4723 99999999.9999 99999999.9999 300.6677 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187550 3.34269e+13 -2.73279e+08 1914.2 -4.69634e+13 7.70916e+07 -1379.86 3.72944e+13 3.94996e+07 13305.7 GPRESSURE: 187550 3.34269e+13 -2.73279e+08 1917.99 -4.69634e+13 7.70917e+07 -1379.48 3.72944e+13 3.94996e+07 13321.2 PRESSAVG: 187550 3.34269e+13 -2.73279e+08 1737.36 -4.69634e+13 7.70918e+07 -1124.42 3.72944e+13 3.94993e+07 13986.3 GPRESSAVG: 187550 3.34269e+13 -2.73279e+08 1729.05 -4.69634e+13 7.70918e+07 -1124.41 3.72944e+13 3.94993e+07 13979.5 ENERGY: 187550 7213.5728 13046.0103 5783.7365 96.3120 -31478.7159 99999999.9999 0.0000 0.0000 8452.9926 99999999.9999 301.8121 99999999.9999 99999999.9999 300.9183 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187600 3.34269e+13 -2.73278e+08 2132.44 -4.69634e+13 7.70908e+07 -586.838 3.72944e+13 3.94981e+07 14843.4 GPRESSURE: 187600 3.34269e+13 -2.73278e+08 2152.73 -4.69634e+13 7.70908e+07 -571.599 3.72944e+13 3.94981e+07 14858 PRESSAVG: 187600 3.34269e+13 -2.73279e+08 1927.26 -4.69634e+13 7.70917e+07 -1154.12 3.72944e+13 3.94996e+07 14623.2 GPRESSAVG: 187600 3.34269e+13 -2.73279e+08 1929.93 -4.69634e+13 7.70917e+07 -1157.97 3.72944e+13 3.94996e+07 14621.5 ENERGY: 187600 7219.9124 13137.3255 5779.6393 85.7679 -31463.4138 99999999.9999 0.0000 0.0000 8413.1522 99999999.9999 300.3896 99999999.9999 99999999.9999 301.7466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187650 3.34269e+13 -2.73278e+08 1296.59 -4.69634e+13 7.70907e+07 -1268.81 3.72944e+13 3.94977e+07 13699.8 GPRESSURE: 187650 3.34269e+13 -2.73278e+08 1263.76 -4.69634e+13 7.70907e+07 -1271.12 3.72944e+13 3.94977e+07 13571.8 PRESSAVG: 187650 3.34269e+13 -2.73278e+08 1749.87 -4.69634e+13 7.70915e+07 -1254.76 3.72944e+13 3.94988e+07 13909.8 GPRESSAVG: 187650 3.34269e+13 -2.73278e+08 1749.15 -4.69634e+13 7.70915e+07 -1250.45 3.72944e+13 3.94988e+07 13905.8 ENERGY: 187650 7202.2464 13082.8611 5773.9401 87.9065 -31441.7307 99999999.9999 0.0000 0.0000 8371.2207 99999999.9999 298.8924 99999999.9999 99999999.9999 301.8341 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187700 3.34269e+13 -2.73278e+08 2397.99 -4.69634e+13 7.70915e+07 -1689.29 3.72944e+13 3.95007e+07 15411.9 GPRESSURE: 187700 3.34269e+13 -2.73278e+08 2381.52 -4.69634e+13 7.70916e+07 -1635.55 3.72944e+13 3.95008e+07 15429.5 PRESSAVG: 187700 3.34269e+13 -2.73279e+08 2228.67 -4.69634e+13 7.70917e+07 -1626.77 3.72944e+13 3.94998e+07 14532.8 GPRESSAVG: 187700 3.34269e+13 -2.73279e+08 2223.26 -4.69634e+13 7.70917e+07 -1627.21 3.72944e+13 3.94998e+07 14523.9 ENERGY: 187700 7234.4528 13013.2861 5770.8625 92.0744 -31458.3970 99999999.9999 0.0000 0.0000 8499.7886 99999999.9999 303.4829 99999999.9999 99999999.9999 299.7278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187750 3.34269e+13 -2.73279e+08 2178.76 -4.69634e+13 7.70916e+07 -1429.16 3.72944e+13 3.94994e+07 15283 GPRESSURE: 187750 3.34269e+13 -2.73279e+08 2218.37 -4.69634e+13 7.70916e+07 -1389.12 3.72944e+13 3.94995e+07 15262.9 PRESSAVG: 187750 3.34269e+13 -2.73279e+08 1859.55 -4.69634e+13 7.70915e+07 -1594.86 3.72944e+13 3.94994e+07 14373.7 GPRESSAVG: 187750 3.34269e+13 -2.73279e+08 1861.63 -4.69634e+13 7.70915e+07 -1594.65 3.72944e+13 3.94994e+07 14371.8 ENERGY: 187750 7225.9056 13060.1993 5788.9660 101.1112 -31456.9814 99999999.9999 0.0000 0.0000 8485.9061 99999999.9999 302.9872 99999999.9999 99999999.9999 301.9699 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187800 3.34269e+13 -2.73279e+08 1765.19 -4.69634e+13 7.70924e+07 -1297.25 3.72944e+13 3.94992e+07 13925.8 GPRESSURE: 187800 3.34269e+13 -2.73279e+08 1794.43 -4.69634e+13 7.70924e+07 -1318.02 3.72944e+13 3.94992e+07 13939.1 PRESSAVG: 187800 3.34269e+13 -2.73279e+08 1795.61 -4.69634e+13 7.70914e+07 -1076.9 3.72944e+13 3.94997e+07 14432.5 GPRESSAVG: 187800 3.34269e+13 -2.73279e+08 1802.12 -4.69634e+13 7.70914e+07 -1079.35 3.72944e+13 3.94997e+07 14432.4 ENERGY: 187800 7207.5283 13045.9030 5820.0907 97.3715 -31450.3850 99999999.9999 0.0000 0.0000 8368.2532 99999999.9999 298.7865 99999999.9999 99999999.9999 299.4554 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187850 3.34269e+13 -2.73279e+08 2001.43 -4.69634e+13 7.70911e+07 -1445 3.72944e+13 3.95005e+07 14361.3 GPRESSURE: 187850 3.34269e+13 -2.73279e+08 2049.17 -4.69634e+13 7.70911e+07 -1462.47 3.72944e+13 3.95005e+07 14375 PRESSAVG: 187850 3.34269e+13 -2.73278e+08 1837.18 -4.69634e+13 7.70915e+07 -1279.93 3.72944e+13 3.94988e+07 14419.4 GPRESSAVG: 187850 3.34269e+13 -2.73278e+08 1833.88 -4.69634e+13 7.70915e+07 -1280.65 3.72944e+13 3.94988e+07 14413.5 ENERGY: 187850 7190.7747 13047.5853 5795.0171 94.9619 -31466.0794 99999999.9999 0.0000 0.0000 8428.1585 99999999.9999 300.9254 99999999.9999 99999999.9999 300.8583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187900 3.34269e+13 -2.7328e+08 1596.7 -4.69634e+13 7.70919e+07 -1646.54 3.72944e+13 3.9499e+07 14405.9 GPRESSURE: 187900 3.34269e+13 -2.7328e+08 1560.91 -4.69634e+13 7.70918e+07 -1594.72 3.72944e+13 3.9499e+07 14442.8 PRESSAVG: 187900 3.34269e+13 -2.73279e+08 1852.39 -4.69634e+13 7.70914e+07 -1197.12 3.72944e+13 3.94994e+07 13969.5 GPRESSAVG: 187900 3.34269e+13 -2.73279e+08 1852.66 -4.69634e+13 7.70914e+07 -1193.95 3.72944e+13 3.94994e+07 13968.9 ENERGY: 187900 7169.6764 13036.7314 5814.6639 89.1866 -31485.5667 99999999.9999 0.0000 0.0000 8464.2860 99999999.9999 302.2153 99999999.9999 99999999.9999 301.1082 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 187950 3.34269e+13 -2.73278e+08 1249.24 -4.69634e+13 7.70913e+07 -1446.85 3.72944e+13 3.94979e+07 15102.9 GPRESSURE: 187950 3.34269e+13 -2.73278e+08 1196.77 -4.69634e+13 7.70913e+07 -1412.94 3.72944e+13 3.94979e+07 15019.1 PRESSAVG: 187950 3.34269e+13 -2.73279e+08 1774.14 -4.69634e+13 7.70918e+07 -1245.49 3.72944e+13 3.94992e+07 14054.1 GPRESSAVG: 187950 3.34269e+13 -2.73279e+08 1771.25 -4.69634e+13 7.70918e+07 -1244.61 3.72944e+13 3.94992e+07 14050.3 ENERGY: 187950 7199.9697 13092.7340 5838.0139 97.0817 -31497.6690 99999999.9999 0.0000 0.0000 8428.7664 99999999.9999 300.9471 99999999.9999 99999999.9999 301.7971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188000 3.34269e+13 -2.73279e+08 1958.02 -4.69634e+13 7.70918e+07 -1212.76 3.72944e+13 3.94984e+07 13494.5 GPRESSURE: 188000 3.34269e+13 -2.73279e+08 2000.61 -4.69634e+13 7.70917e+07 -1259.55 3.72944e+13 3.94984e+07 13460.1 PRESSAVG: 188000 3.34269e+13 -2.73278e+08 2079.68 -4.69634e+13 7.70915e+07 -1439.16 3.72944e+13 3.94993e+07 14297.9 GPRESSAVG: 188000 3.34269e+13 -2.73278e+08 2079.63 -4.69634e+13 7.70915e+07 -1437.99 3.72944e+13 3.94993e+07 14292.9 TIMING: 188000 CPU: 6313.02, 0.033498/step Wall: 6313.02, 0.033498/step, 0.586215 hours remaining, 71917 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188000 7246.2924 13004.3963 5848.3456 106.0048 -31443.0312 99999999.9999 0.0000 0.0000 8372.6207 99999999.9999 298.9424 99999999.9999 99999999.9999 300.4749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 PRESSURE: 188050 3.34269e+13 -2.73279e+08 1953.31 -4.69634e+13 7.70911e+07 -1169.65 3.72944e+13 3.94992e+07 14743 GPRESSURE: 188050 3.34269e+13 -2.73279e+08 1983.28 -4.69634e+13 7.70911e+07 -1208.59 3.72944e+13 3.94992e+07 14744.1 PRESSAVG: 188050 3.34269e+13 -2.73279e+08 1981.58 -4.69634e+13 7.70915e+07 -1446.19 3.72944e+13 3.94995e+07 14358.4 GPRESSAVG: 188050 3.34269e+13 -2.73279e+08 1982.51 -4.69634e+13 7.70915e+07 -1450.76 3.72944e+13 3.94995e+07 14358.1 ENERGY: 188050 7239.3512 13012.4456 5842.7138 99.4920 -31463.0067 99999999.9999 0.0000 0.0000 8343.1671 99999999.9999 297.8908 99999999.9999 99999999.9999 299.0141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188100 3.34269e+13 -2.73278e+08 1526.1 -4.69634e+13 7.70918e+07 -1156.89 3.72944e+13 3.95003e+07 14065.8 GPRESSURE: 188100 3.34269e+13 -2.73278e+08 1468.47 -4.69634e+13 7.70918e+07 -1193.02 3.72944e+13 3.95003e+07 14043.7 PRESSAVG: 188100 3.34269e+13 -2.73279e+08 1698.3 -4.69634e+13 7.70912e+07 -1449.75 3.72944e+13 3.94996e+07 14195.6 GPRESSAVG: 188100 3.34269e+13 -2.73279e+08 1694.54 -4.69634e+13 7.70912e+07 -1448.48 3.72944e+13 3.94996e+07 14190.4 ENERGY: 188100 7175.3195 12945.0629 5812.1243 95.1691 -31500.6556 99999999.9999 0.0000 0.0000 8443.5158 99999999.9999 301.4737 99999999.9999 99999999.9999 299.3194 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188150 3.34269e+13 -2.73279e+08 1756.11 -4.69634e+13 7.70917e+07 -544.185 3.72944e+13 3.94992e+07 13592.4 GPRESSURE: 188150 3.34269e+13 -2.73279e+08 1686.03 -4.69634e+13 7.70916e+07 -587.622 3.72944e+13 3.94992e+07 13599.9 PRESSAVG: 188150 3.34269e+13 -2.73279e+08 1777.27 -4.69634e+13 7.70916e+07 -1101.16 3.72944e+13 3.94992e+07 14318 GPRESSAVG: 188150 3.34269e+13 -2.73279e+08 1777.07 -4.69634e+13 7.70916e+07 -1103.95 3.72944e+13 3.94992e+07 14316.4 ENERGY: 188150 7198.9241 13126.1516 5831.2043 104.9797 -31503.5269 99999999.9999 0.0000 0.0000 8284.7022 99999999.9999 295.8033 99999999.9999 99999999.9999 299.0429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188200 3.34269e+13 -2.73279e+08 1782.86 -4.69634e+13 7.70918e+07 -1093.76 3.72944e+13 3.94998e+07 14138.7 GPRESSURE: 188200 3.34269e+13 -2.73278e+08 1765.03 -4.69634e+13 7.70917e+07 -1085.43 3.72944e+13 3.94998e+07 14168.8 PRESSAVG: 188200 3.34269e+13 -2.73279e+08 2047.31 -4.69634e+13 7.70916e+07 -1263.38 3.72944e+13 3.95e+07 14380.5 GPRESSAVG: 188200 3.34269e+13 -2.73279e+08 2043.61 -4.69634e+13 7.70916e+07 -1257.7 3.72944e+13 3.95e+07 14379.7 ENERGY: 188200 7191.5353 13065.0944 5839.3844 82.7814 -31459.0667 99999999.9999 0.0000 0.0000 8386.1159 99999999.9999 299.4243 99999999.9999 99999999.9999 300.1026 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188250 3.34269e+13 -2.73278e+08 2044.63 -4.69634e+13 7.70916e+07 -1061.42 3.72944e+13 3.94979e+07 14431.7 GPRESSURE: 188250 3.34269e+13 -2.73278e+08 1958.03 -4.69634e+13 7.70918e+07 -1059.33 3.72944e+13 3.94978e+07 14418.6 PRESSAVG: 188250 3.34269e+13 -2.73278e+08 1971.41 -4.69634e+13 7.70917e+07 -1131.57 3.72944e+13 3.94991e+07 14160.1 GPRESSAVG: 188250 3.34269e+13 -2.73278e+08 1972.37 -4.69634e+13 7.70917e+07 -1131.84 3.72944e+13 3.94991e+07 14156.7 ENERGY: 188250 7131.7868 13077.1029 5816.3725 88.3456 -31469.2574 99999999.9999 0.0000 0.0000 8389.4750 99999999.9999 299.5442 99999999.9999 99999999.9999 301.2750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188300 3.34269e+13 -2.73279e+08 1731.83 -4.69634e+13 7.70908e+07 -1121.47 3.72944e+13 3.94987e+07 12946.5 GPRESSURE: 188300 3.34269e+13 -2.73279e+08 1739.06 -4.69634e+13 7.70908e+07 -1161.38 3.72944e+13 3.94988e+07 12924.6 PRESSAVG: 188300 3.34269e+13 -2.73278e+08 1828.61 -4.69634e+13 7.70913e+07 -1180.56 3.72944e+13 3.94991e+07 13907.5 GPRESSAVG: 188300 3.34269e+13 -2.73278e+08 1828.1 -4.69634e+13 7.70913e+07 -1182.47 3.72944e+13 3.94991e+07 13899.4 ENERGY: 188300 7205.3232 13051.8225 5831.9754 81.6664 -31499.7699 99999999.9999 0.0000 0.0000 8345.9897 99999999.9999 297.9916 99999999.9999 99999999.9999 299.0817 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188350 3.34269e+13 -2.73278e+08 1535.11 -4.69634e+13 7.7091e+07 -720.649 3.72944e+13 3.94982e+07 15219 GPRESSURE: 188350 3.34269e+13 -2.73278e+08 1501.8 -4.69634e+13 7.7091e+07 -716.898 3.72944e+13 3.94982e+07 15191.2 PRESSAVG: 188350 3.34269e+13 -2.73279e+08 2073.37 -4.69634e+13 7.70917e+07 -1140.28 3.72944e+13 3.94988e+07 14497.2 GPRESSAVG: 188350 3.34269e+13 -2.73279e+08 2075.7 -4.69634e+13 7.70917e+07 -1135.09 3.72944e+13 3.94988e+07 14494.5 ENERGY: 188350 7223.9077 13015.5984 5826.4066 89.6993 -31469.4180 99999999.9999 0.0000 0.0000 8407.4969 99999999.9999 300.1877 99999999.9999 99999999.9999 300.3618 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6352.45 LOAD: AVG 3.03303 MAX 3.18019 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.992677 LDB: TIME 6352.45 LOAD: AVG 3.03303 MAX 3.09145 PROXIES: TOTAL 472 MAXPE 14 MAXPATCH 8 Refine 0.992677 PRESSURE: 188400 3.34269e+13 -2.73279e+08 2018.51 -4.69634e+13 7.70907e+07 -1170.99 3.72944e+13 3.95005e+07 14741.3 GPRESSURE: 188400 3.34269e+13 -2.73279e+08 1996.82 -4.69634e+13 7.70907e+07 -1183.95 3.72944e+13 3.95005e+07 14743.3 PRESSAVG: 188400 3.34269e+13 -2.73278e+08 1738.07 -4.69634e+13 7.70911e+07 -1181.74 3.72944e+13 3.94987e+07 14283.5 GPRESSAVG: 188400 3.34269e+13 -2.73279e+08 1735.54 -4.69634e+13 7.70911e+07 -1180.88 3.72944e+13 3.94987e+07 14282.2 ENERGY: 188400 7220.6672 12964.5811 5840.0319 96.3108 -31447.5678 99999999.9999 0.0000 0.0000 8453.4724 99999999.9999 301.8292 99999999.9999 99999999.9999 299.0328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188450 3.34269e+13 -2.73278e+08 1658.94 -4.69634e+13 7.70915e+07 -810.529 3.72944e+13 3.95e+07 13278.8 GPRESSURE: 188450 3.34269e+13 -2.73278e+08 1726.36 -4.69634e+13 7.70915e+07 -930.108 3.72944e+13 3.95e+07 13237.4 PRESSAVG: 188450 3.34269e+13 -2.73279e+08 1847.47 -4.69634e+13 7.70915e+07 -1321.74 3.72944e+13 3.94996e+07 14296.4 GPRESSAVG: 188450 3.34269e+13 -2.73279e+08 1846.02 -4.69634e+13 7.70915e+07 -1321.03 3.72944e+13 3.94996e+07 14292.2 ENERGY: 188450 7213.7568 13119.1415 5792.4853 91.0292 -31456.1774 99999999.9999 0.0000 0.0000 8421.7941 99999999.9999 300.6981 99999999.9999 99999999.9999 300.4264 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188500 3.34269e+13 -2.73278e+08 1963.39 -4.69634e+13 7.70906e+07 -1711.65 3.72944e+13 3.95002e+07 14488.1 GPRESSURE: 188500 3.34269e+13 -2.73278e+08 1957.28 -4.69634e+13 7.70906e+07 -1656.46 3.72944e+13 3.95004e+07 14451.8 PRESSAVG: 188500 3.34269e+13 -2.73278e+08 1977.04 -4.69634e+13 7.70915e+07 -1334.89 3.72944e+13 3.94992e+07 14390.8 GPRESSAVG: 188500 3.34269e+13 -2.73278e+08 1980.03 -4.69634e+13 7.70915e+07 -1338.07 3.72944e+13 3.94992e+07 14383.7 TIMING: 188500 CPU: 6329.82, 0.0335894/step Wall: 6329.82, 0.0335894/step, 0.583149 hours remaining, 71697 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188500 7176.1757 13055.6726 5821.3326 90.8602 -31452.9809 99999999.9999 0.0000 0.0000 8471.0872 99999999.9999 302.4581 99999999.9999 99999999.9999 301.4017 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188550 3.34269e+13 -2.73278e+08 2431.59 -4.69634e+13 7.7091e+07 -1030.68 3.72944e+13 3.94997e+07 13804.5 GPRESSURE: 188550 3.34269e+13 -2.73278e+08 2464.45 -4.69634e+13 7.7091e+07 -1084.74 3.72944e+13 3.94996e+07 13814 PRESSAVG: 188550 3.34269e+13 -2.73278e+08 1654.2 -4.69634e+13 7.70915e+07 -1377.19 3.72944e+13 3.94995e+07 13860.8 GPRESSAVG: 188550 3.34269e+13 -2.73278e+08 1649.04 -4.69634e+13 7.70915e+07 -1376.91 3.72944e+13 3.94995e+07 13861.2 ENERGY: 188550 7198.2759 13120.2633 5827.9282 93.0972 -31490.1288 99999999.9999 0.0000 0.0000 8322.3532 99999999.9999 297.1476 99999999.9999 99999999.9999 301.2785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188600 3.34269e+13 -2.73279e+08 1654.75 -4.69634e+13 7.70916e+07 -1103.13 3.72944e+13 3.94978e+07 14717.6 GPRESSURE: 188600 3.34269e+13 -2.73279e+08 1685.9 -4.69634e+13 7.70917e+07 -1117.25 3.72944e+13 3.94979e+07 14692.4 PRESSAVG: 188600 3.34269e+13 -2.73279e+08 2151.3 -4.69634e+13 7.70917e+07 -1269.21 3.72944e+13 3.94994e+07 14362.9 GPRESSAVG: 188600 3.34269e+13 -2.73279e+08 2155.75 -4.69634e+13 7.70917e+07 -1270.47 3.72944e+13 3.94994e+07 14358.1 ENERGY: 188600 7186.9305 12952.5950 5840.8320 88.6413 -31474.1421 99999999.9999 0.0000 0.0000 8465.7171 99999999.9999 302.2664 99999999.9999 99999999.9999 299.1520 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188650 3.34269e+13 -2.73278e+08 2440.79 -4.69634e+13 7.70927e+07 -1125.92 3.72944e+13 3.94996e+07 14332.4 GPRESSURE: 188650 3.34269e+13 -2.73278e+08 2403.01 -4.69634e+13 7.70926e+07 -1098.26 3.72944e+13 3.94996e+07 14418.6 PRESSAVG: 188650 3.34269e+13 -2.73279e+08 1876.19 -4.69634e+13 7.70917e+07 -1373.99 3.72944e+13 3.94996e+07 14270.5 GPRESSAVG: 188650 3.34269e+13 -2.73279e+08 1874.65 -4.69634e+13 7.70917e+07 -1369.76 3.72944e+13 3.94996e+07 14267.2 ENERGY: 188650 7221.4426 12979.6047 5838.6797 98.1186 -31445.9266 99999999.9999 0.0000 0.0000 8389.9131 99999999.9999 299.5598 99999999.9999 99999999.9999 298.5254 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188700 3.34269e+13 -2.73278e+08 2048.47 -4.69634e+13 7.70913e+07 -2148.72 3.72944e+13 3.94997e+07 13883.8 GPRESSURE: 188700 3.34269e+13 -2.73278e+08 2079.4 -4.69634e+13 7.70914e+07 -2180.28 3.72944e+13 3.94998e+07 13931.9 PRESSAVG: 188700 3.34269e+13 -2.73279e+08 1895.9 -4.69634e+13 7.70915e+07 -1504.07 3.72944e+13 3.94996e+07 14598.4 GPRESSAVG: 188700 3.34269e+13 -2.73279e+08 1902.5 -4.69634e+13 7.70915e+07 -1509 3.72944e+13 3.94996e+07 14596.9 ENERGY: 188700 7196.5278 13001.2998 5838.0039 85.9594 -31470.4333 99999999.9999 0.0000 0.0000 8418.2770 99999999.9999 300.5726 99999999.9999 99999999.9999 299.1597 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188750 3.34269e+13 -2.73278e+08 1479.26 -4.69634e+13 7.70918e+07 -1404.33 3.72944e+13 3.95001e+07 13356 GPRESSURE: 188750 3.34269e+13 -2.73278e+08 1443.04 -4.69634e+13 7.70917e+07 -1346.32 3.72944e+13 3.95001e+07 13343.6 PRESSAVG: 188750 3.34269e+13 -2.73278e+08 1611.47 -4.69634e+13 7.70915e+07 -1226.23 3.72944e+13 3.94995e+07 14051.9 GPRESSAVG: 188750 3.34269e+13 -2.73278e+08 1608.24 -4.69634e+13 7.70915e+07 -1223.62 3.72944e+13 3.94995e+07 14044.8 ENERGY: 188750 7225.6632 12998.9115 5831.4666 100.0192 -31456.9034 99999999.9999 0.0000 0.0000 8465.7671 99999999.9999 302.2682 99999999.9999 99999999.9999 300.2702 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188800 3.34269e+13 -2.73279e+08 2467.21 -4.69634e+13 7.70915e+07 -380.862 3.72944e+13 3.94985e+07 13938 GPRESSURE: 188800 3.34269e+13 -2.73279e+08 2470.98 -4.69634e+13 7.70916e+07 -393.947 3.72944e+13 3.94985e+07 13933.1 PRESSAVG: 188800 3.34269e+13 -2.73279e+08 2087.04 -4.69634e+13 7.70917e+07 -877.423 3.72944e+13 3.94993e+07 14332.8 GPRESSAVG: 188800 3.34269e+13 -2.73279e+08 2083.52 -4.69634e+13 7.70917e+07 -876.497 3.72944e+13 3.94993e+07 14331.8 ENERGY: 188800 7202.3179 13071.2418 5807.5364 90.3919 -31469.3001 99999999.9999 0.0000 0.0000 8491.0134 99999999.9999 303.1696 99999999.9999 99999999.9999 302.4695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188850 3.34269e+13 -2.7328e+08 1939.71 -4.69634e+13 7.70913e+07 -860.757 3.72944e+13 3.94995e+07 14050.6 GPRESSURE: 188850 3.34269e+13 -2.7328e+08 1951.37 -4.69634e+13 7.70913e+07 -820.49 3.72944e+13 3.94994e+07 14128.9 PRESSAVG: 188850 3.34269e+13 -2.73279e+08 2129.46 -4.69634e+13 7.70918e+07 -1540.26 3.72944e+13 3.94991e+07 14622.1 GPRESSAVG: 188850 3.34269e+13 -2.73279e+08 2133.65 -4.69634e+13 7.70918e+07 -1543.75 3.72944e+13 3.94991e+07 14617 ENERGY: 188850 7208.8592 13135.9335 5812.2711 102.4503 -31466.1661 99999999.9999 0.0000 0.0000 8457.3081 99999999.9999 301.9662 99999999.9999 99999999.9999 302.5054 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188900 3.34269e+13 -2.73278e+08 1630.04 -4.69634e+13 7.70917e+07 -1496.1 3.72944e+13 3.95008e+07 13814.3 GPRESSURE: 188900 3.34269e+13 -2.73278e+08 1561.07 -4.69634e+13 7.70917e+07 -1561.77 3.72944e+13 3.95007e+07 13840.7 PRESSAVG: 188900 3.34269e+13 -2.73279e+08 1585 -4.69634e+13 7.70913e+07 -1180.58 3.72944e+13 3.94992e+07 14170.7 GPRESSAVG: 188900 3.34269e+13 -2.73279e+08 1578.42 -4.69634e+13 7.70913e+07 -1179.21 3.72944e+13 3.94992e+07 14173.2 ENERGY: 188900 7202.2070 13059.7737 5850.5394 97.9424 -31451.5172 99999999.9999 0.0000 0.0000 8468.0228 99999999.9999 302.3487 99999999.9999 99999999.9999 302.3570 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 188950 3.34269e+13 -2.73278e+08 2771.87 -4.69634e+13 7.70908e+07 -1492.12 3.72944e+13 3.95004e+07 15896.8 GPRESSURE: 188950 3.34269e+13 -2.73278e+08 2824.05 -4.69634e+13 7.70908e+07 -1558.53 3.72944e+13 3.95005e+07 15843.6 PRESSAVG: 188950 3.34269e+13 -2.73279e+08 2060.12 -4.69634e+13 7.70913e+07 -1553.17 3.72944e+13 3.94992e+07 14312.1 GPRESSAVG: 188950 3.34269e+13 -2.73279e+08 2058.8 -4.69634e+13 7.70913e+07 -1552.78 3.72944e+13 3.94992e+07 14307.4 ENERGY: 188950 7190.6884 13129.9140 5811.5034 100.7177 -31468.8453 99999999.9999 0.0000 0.0000 8374.8173 99999999.9999 299.0208 99999999.9999 99999999.9999 301.9278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189000 3.34269e+13 -2.73279e+08 2297.06 -4.69634e+13 7.70922e+07 -1157.32 3.72944e+13 3.94982e+07 14254.8 GPRESSURE: 189000 3.34269e+13 -2.73279e+08 2397.42 -4.69634e+13 7.70922e+07 -1157.2 3.72944e+13 3.94982e+07 14286.1 PRESSAVG: 189000 3.34269e+13 -2.73279e+08 2180.03 -4.69634e+13 7.70914e+07 -1618.5 3.72944e+13 3.94995e+07 14509.4 GPRESSAVG: 189000 3.34269e+13 -2.73279e+08 2185.26 -4.69634e+13 7.70914e+07 -1617.74 3.72944e+13 3.94995e+07 14502.1 TIMING: 189000 CPU: 6346.54, 0.0334379/step Wall: 6346.54, 0.0334379/step, 0.575875 hours remaining, 71807 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 189000 7221.0056 13164.0911 5821.7024 84.0178 -31449.6233 99999999.9999 0.0000 0.0000 8357.6612 99999999.9999 298.4083 99999999.9999 99999999.9999 300.9867 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189050 3.34269e+13 -2.73279e+08 1743.93 -4.69634e+13 7.70919e+07 -1397.27 3.72944e+13 3.9499e+07 14490.6 GPRESSURE: 189050 3.34269e+13 -2.73279e+08 1703.59 -4.69634e+13 7.70919e+07 -1479.19 3.72944e+13 3.9499e+07 14471.3 PRESSAVG: 189050 3.34269e+13 -2.73278e+08 2052.4 -4.69634e+13 7.70917e+07 -1405.84 3.72944e+13 3.94991e+07 14205.8 GPRESSAVG: 189050 3.34269e+13 -2.73278e+08 2051.31 -4.69634e+13 7.70917e+07 -1408.02 3.72944e+13 3.94991e+07 14204.9 ENERGY: 189050 7165.8095 13151.5827 5822.1219 93.9496 -31498.1285 99999999.9999 0.0000 0.0000 8418.6556 99999999.9999 300.5861 99999999.9999 99999999.9999 299.8695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189100 3.34269e+13 -2.73278e+08 1396.44 -4.69634e+13 7.70917e+07 -1471.96 3.72944e+13 3.95005e+07 13378 GPRESSURE: 189100 3.34269e+13 -2.73278e+08 1366.24 -4.69634e+13 7.70918e+07 -1521.42 3.72944e+13 3.95005e+07 13314.5 PRESSAVG: 189100 3.34269e+13 -2.73279e+08 1549.64 -4.69634e+13 7.70917e+07 -918.318 3.72944e+13 3.94995e+07 14139.4 GPRESSAVG: 189100 3.34269e+13 -2.73279e+08 1550.88 -4.69634e+13 7.70917e+07 -919.164 3.72944e+13 3.94995e+07 14133 ENERGY: 189100 7181.7002 12989.5077 5866.9723 90.7072 -31466.1415 99999999.9999 0.0000 0.0000 8499.1832 99999999.9999 303.4613 99999999.9999 99999999.9999 300.5141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189150 3.34269e+13 -2.73279e+08 1859.81 -4.69634e+13 7.70913e+07 -1270.33 3.72944e+13 3.95011e+07 14253.7 GPRESSURE: 189150 3.34269e+13 -2.73279e+08 1866.35 -4.69634e+13 7.70914e+07 -1208.83 3.72944e+13 3.9501e+07 14247.8 PRESSAVG: 189150 3.34269e+13 -2.73278e+08 1926.03 -4.69634e+13 7.70915e+07 -1302.44 3.72944e+13 3.94993e+07 14365.6 GPRESSAVG: 189150 3.34269e+13 -2.73278e+08 1923.3 -4.69634e+13 7.70915e+07 -1302.06 3.72944e+13 3.94993e+07 14360.6 ENERGY: 189150 7220.6799 13092.4615 5800.4784 106.7639 -31480.8623 99999999.9999 0.0000 0.0000 8418.0170 99999999.9999 300.5633 99999999.9999 99999999.9999 301.3307 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189200 3.34269e+13 -2.73279e+08 2506.12 -4.69634e+13 7.70909e+07 -822.193 3.72944e+13 3.94981e+07 14351.9 GPRESSURE: 189200 3.34269e+13 -2.73279e+08 2526.33 -4.69634e+13 7.7091e+07 -852.044 3.72944e+13 3.94981e+07 14323 PRESSAVG: 189200 3.34269e+13 -2.73279e+08 2220.88 -4.69634e+13 7.70917e+07 -1211.21 3.72944e+13 3.94999e+07 13882.5 GPRESSAVG: 189200 3.34269e+13 -2.73279e+08 2221.03 -4.69634e+13 7.70917e+07 -1209.86 3.72944e+13 3.94999e+07 13883 ENERGY: 189200 7224.7631 13061.8301 5817.8047 95.2882 -31439.1044 99999999.9999 0.0000 0.0000 8446.5540 99999999.9999 301.5822 99999999.9999 99999999.9999 301.1562 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189250 3.34269e+13 -2.73279e+08 1460.91 -4.69634e+13 7.70916e+07 -1628.14 3.72944e+13 3.94995e+07 13745.6 GPRESSURE: 189250 3.34269e+13 -2.73279e+08 1497.79 -4.69634e+13 7.70916e+07 -1587.66 3.72944e+13 3.94996e+07 13773.1 PRESSAVG: 189250 3.34269e+13 -2.73279e+08 1643.7 -4.69634e+13 7.7091e+07 -1329.24 3.72944e+13 3.94998e+07 14309.1 GPRESSAVG: 189250 3.34269e+13 -2.73279e+08 1644.19 -4.69634e+13 7.7091e+07 -1324.9 3.72944e+13 3.94998e+07 14303.9 ENERGY: 189250 7264.6113 12902.9544 5850.8845 102.7022 -31425.4000 99999999.9999 0.0000 0.0000 8444.4059 99999999.9999 301.5055 99999999.9999 99999999.9999 301.0136 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189300 3.34269e+13 -2.73278e+08 2122.55 -4.69634e+13 7.70919e+07 -1537.62 3.72944e+13 3.94991e+07 14831.2 GPRESSURE: 189300 3.34269e+13 -2.73278e+08 2121.17 -4.69634e+13 7.70919e+07 -1597.77 3.72944e+13 3.94991e+07 14828.5 PRESSAVG: 189300 3.34269e+13 -2.73278e+08 1931.05 -4.69634e+13 7.70918e+07 -1285.73 3.72944e+13 3.94995e+07 14210.7 GPRESSAVG: 189300 3.34269e+13 -2.73278e+08 1929.18 -4.69634e+13 7.70918e+07 -1288.78 3.72944e+13 3.94995e+07 14212.9 ENERGY: 189300 7203.0618 13116.1968 5840.1331 98.8179 -31485.3768 99999999.9999 0.0000 0.0000 8409.0234 99999999.9999 300.2422 99999999.9999 99999999.9999 300.7033 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189350 3.34269e+13 -2.73278e+08 1846.09 -4.69634e+13 7.70914e+07 -930.466 3.72944e+13 3.94989e+07 13793.4 GPRESSURE: 189350 3.34269e+13 -2.73278e+08 1823.84 -4.69634e+13 7.70915e+07 -936.845 3.72944e+13 3.9499e+07 13732.5 PRESSAVG: 189350 3.34269e+13 -2.73279e+08 1814.83 -4.69634e+13 7.70915e+07 -1339.61 3.72944e+13 3.94997e+07 14182.2 GPRESSAVG: 189350 3.34269e+13 -2.73279e+08 1810.55 -4.69634e+13 7.70915e+07 -1338.78 3.72944e+13 3.94997e+07 14177.3 ENERGY: 189350 7249.6718 13092.6175 5805.5971 95.3778 -31471.1516 99999999.9999 0.0000 0.0000 8370.9543 99999999.9999 298.8829 99999999.9999 99999999.9999 300.5245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189400 3.34269e+13 -2.73278e+08 2224.13 -4.69634e+13 7.70908e+07 -1049.23 3.72944e+13 3.94989e+07 15879 GPRESSURE: 189400 3.34269e+13 -2.73278e+08 2255.37 -4.69634e+13 7.70907e+07 -1033.54 3.72944e+13 3.9499e+07 15917.5 PRESSAVG: 189400 3.34269e+13 -2.73279e+08 1794.37 -4.69634e+13 7.70912e+07 -1368.2 3.72944e+13 3.94994e+07 14570.7 GPRESSAVG: 189400 3.34269e+13 -2.73279e+08 1797.68 -4.69634e+13 7.70912e+07 -1366.27 3.72944e+13 3.94994e+07 14566.8 ENERGY: 189400 7203.8157 13090.5526 5816.0774 101.0203 -31456.2008 99999999.9999 0.0000 0.0000 8341.8428 99999999.9999 297.8435 99999999.9999 99999999.9999 299.8951 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189450 3.34269e+13 -2.73279e+08 1773.78 -4.69634e+13 7.7092e+07 -1451.98 3.72944e+13 3.9499e+07 12849.6 GPRESSURE: 189450 3.34269e+13 -2.73279e+08 1771.53 -4.69634e+13 7.7092e+07 -1484.27 3.72944e+13 3.94991e+07 12855.3 PRESSAVG: 189450 3.34269e+13 -2.73279e+08 2038.11 -4.69634e+13 7.70916e+07 -1300.45 3.72944e+13 3.94994e+07 14220.6 GPRESSAVG: 189450 3.34269e+13 -2.73279e+08 2035.03 -4.69634e+13 7.70916e+07 -1306.42 3.72944e+13 3.94994e+07 14215 ENERGY: 189450 7213.6710 13027.9455 5839.5660 91.7148 -31450.8945 99999999.9999 0.0000 0.0000 8323.9541 99999999.9999 297.2048 99999999.9999 99999999.9999 298.8534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189500 3.34269e+13 -2.73278e+08 1775.49 -4.69634e+13 7.70928e+07 -892.721 3.72944e+13 3.95006e+07 14176 GPRESSURE: 189500 3.34269e+13 -2.73278e+08 1774.46 -4.69634e+13 7.70928e+07 -882.295 3.72944e+13 3.95006e+07 14234.1 PRESSAVG: 189500 3.34269e+13 -2.73279e+08 1541.79 -4.69634e+13 7.70918e+07 -1390.3 3.72944e+13 3.9499e+07 14324.7 GPRESSAVG: 189500 3.34269e+13 -2.73279e+08 1545.79 -4.69634e+13 7.70918e+07 -1387.5 3.72944e+13 3.9499e+07 14323.1 TIMING: 189500 CPU: 6363.33, 0.0335787/step Wall: 6363.33, 0.0335787/step, 0.573637 hours remaining, 71695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 189500 7164.3487 12939.1850 5776.3848 87.0596 -31456.3079 99999999.9999 0.0000 0.0000 8404.7480 99999999.9999 300.0895 99999999.9999 99999999.9999 298.1975 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189550 3.34269e+13 -2.73279e+08 1843.35 -4.69634e+13 7.70913e+07 -1479.83 3.72944e+13 3.95e+07 13705.5 GPRESSURE: 189550 3.34269e+13 -2.73279e+08 1847.12 -4.69634e+13 7.70913e+07 -1501.11 3.72944e+13 3.95002e+07 13657.6 PRESSAVG: 189550 3.34269e+13 -2.73278e+08 2143.59 -4.69634e+13 7.70917e+07 -898.88 3.72944e+13 3.94999e+07 14350.3 GPRESSAVG: 189550 3.34269e+13 -2.73278e+08 2143.06 -4.69634e+13 7.70917e+07 -900.21 3.72944e+13 3.94999e+07 14347.8 ENERGY: 189550 7215.3556 13026.5983 5805.3866 90.8013 -31423.2958 99999999.9999 0.0000 0.0000 8378.7994 99999999.9999 299.1630 99999999.9999 99999999.9999 298.1535 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189600 3.34269e+13 -2.73279e+08 1059.29 -4.69634e+13 7.70919e+07 -1258.95 3.72944e+13 3.9499e+07 14060.3 GPRESSURE: 189600 3.34269e+13 -2.73279e+08 1035.04 -4.69634e+13 7.70919e+07 -1290.25 3.72944e+13 3.9499e+07 14036 PRESSAVG: 189600 3.34269e+13 -2.73278e+08 1747.84 -4.69634e+13 7.70916e+07 -1465.66 3.72944e+13 3.94993e+07 14151.6 GPRESSAVG: 189600 3.34269e+13 -2.73278e+08 1753.42 -4.69634e+13 7.70916e+07 -1468.93 3.72944e+13 3.94993e+07 14146 ENERGY: 189600 7190.1457 13027.3331 5765.0008 98.8357 -31431.9483 99999999.9999 0.0000 0.0000 8387.8512 99999999.9999 299.4862 99999999.9999 99999999.9999 298.7179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189650 3.34269e+13 -2.73279e+08 2332.88 -4.69634e+13 7.70907e+07 -1387.24 3.72944e+13 3.9499e+07 14653.2 GPRESSURE: 189650 3.34269e+13 -2.73279e+08 2354.52 -4.69634e+13 7.70906e+07 -1334.47 3.72944e+13 3.9499e+07 14729.3 PRESSAVG: 189650 3.34269e+13 -2.73279e+08 1992.36 -4.69634e+13 7.70916e+07 -1342.61 3.72944e+13 3.94996e+07 14619.5 GPRESSAVG: 189650 3.34269e+13 -2.73279e+08 1991.17 -4.69634e+13 7.70916e+07 -1340.51 3.72944e+13 3.94996e+07 14619.6 ENERGY: 189650 7217.6843 13060.0134 5813.0977 96.7696 -31436.2669 99999999.9999 0.0000 0.0000 8339.2483 99999999.9999 297.7509 99999999.9999 99999999.9999 299.9088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189700 3.34269e+13 -2.73279e+08 2536.01 -4.69634e+13 7.70922e+07 -933.593 3.72944e+13 3.94979e+07 15007.6 GPRESSURE: 189700 3.34269e+13 -2.73279e+08 2516.18 -4.69634e+13 7.70922e+07 -995.916 3.72944e+13 3.94979e+07 14945.6 PRESSAVG: 189700 3.34269e+13 -2.73279e+08 1987.39 -4.69634e+13 7.70912e+07 -1351.08 3.72944e+13 3.94991e+07 14283.2 GPRESSAVG: 189700 3.34269e+13 -2.73279e+08 1992.15 -4.69634e+13 7.70912e+07 -1350.46 3.72944e+13 3.94991e+07 14279.1 ENERGY: 189700 7200.0579 13009.1053 5822.8312 85.3304 -31465.0826 99999999.9999 0.0000 0.0000 8374.9426 99999999.9999 299.0253 99999999.9999 99999999.9999 299.1044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189750 3.34269e+13 -2.73279e+08 2363.56 -4.69634e+13 7.70921e+07 -1463.14 3.72944e+13 3.94986e+07 14671.3 GPRESSURE: 189750 3.34269e+13 -2.73279e+08 2275.66 -4.69634e+13 7.7092e+07 -1360.08 3.72944e+13 3.94986e+07 14691 PRESSAVG: 189750 3.34269e+13 -2.73279e+08 2051.21 -4.69634e+13 7.70918e+07 -1312.52 3.72944e+13 3.94991e+07 14164.8 GPRESSAVG: 189750 3.34269e+13 -2.73279e+08 2046.19 -4.69634e+13 7.70918e+07 -1316.46 3.72944e+13 3.94991e+07 14159.6 ENERGY: 189750 7219.6981 13034.3245 5776.4523 86.9863 -31456.8854 99999999.9999 0.0000 0.0000 8424.4002 99999999.9999 300.7912 99999999.9999 99999999.9999 299.3428 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189800 3.34269e+13 -2.73279e+08 1992.67 -4.69634e+13 7.7092e+07 -1680.51 3.72944e+13 3.94984e+07 14676 GPRESSURE: 189800 3.34269e+13 -2.73279e+08 2019.21 -4.69634e+13 7.7092e+07 -1653.39 3.72944e+13 3.94984e+07 14616.7 PRESSAVG: 189800 3.34269e+13 -2.73279e+08 1762.86 -4.69634e+13 7.70912e+07 -1280.13 3.72944e+13 3.94992e+07 14348.4 GPRESSAVG: 189800 3.34269e+13 -2.73279e+08 1765.67 -4.69634e+13 7.70912e+07 -1277.11 3.72944e+13 3.94992e+07 14345.2 ENERGY: 189800 7204.8195 13101.4432 5812.9631 89.8729 -31469.4880 99999999.9999 0.0000 0.0000 8390.9064 99999999.9999 299.5953 99999999.9999 99999999.9999 299.9378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189850 3.34269e+13 -2.73279e+08 1547.55 -4.69634e+13 7.70916e+07 -1012.02 3.72944e+13 3.94992e+07 14274.4 GPRESSURE: 189850 3.34269e+13 -2.73279e+08 1558.56 -4.69634e+13 7.70917e+07 -969.116 3.72944e+13 3.94992e+07 14235.5 PRESSAVG: 189850 3.34269e+13 -2.73278e+08 1881.34 -4.69634e+13 7.70918e+07 -1153.35 3.72944e+13 3.94997e+07 14211.2 GPRESSAVG: 189850 3.34269e+13 -2.73278e+08 1881.32 -4.69634e+13 7.70918e+07 -1151.78 3.72944e+13 3.94997e+07 14206.2 ENERGY: 189850 7194.0240 13067.3381 5854.2538 94.4583 -31474.2816 99999999.9999 0.0000 0.0000 8396.7131 99999999.9999 299.8026 99999999.9999 99999999.9999 299.8267 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189900 3.34269e+13 -2.73278e+08 1715.66 -4.69634e+13 7.70926e+07 -891.485 3.72944e+13 3.95002e+07 14027.6 GPRESSURE: 189900 3.34269e+13 -2.73278e+08 1690.37 -4.69634e+13 7.70926e+07 -897.064 3.72944e+13 3.95001e+07 13972.3 PRESSAVG: 189900 3.34269e+13 -2.73279e+08 1782.66 -4.69634e+13 7.70916e+07 -1167.57 3.72944e+13 3.94993e+07 14201.8 GPRESSAVG: 189900 3.34269e+13 -2.73279e+08 1782.2 -4.69634e+13 7.70916e+07 -1167.24 3.72944e+13 3.94993e+07 14199.6 ENERGY: 189900 7202.8419 13130.8241 5846.6242 87.7557 -31450.5388 99999999.9999 0.0000 0.0000 8346.1118 99999999.9999 297.9959 99999999.9999 99999999.9999 299.8651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 189950 3.34269e+13 -2.73279e+08 2528.91 -4.69634e+13 7.70919e+07 -27.3109 3.72944e+13 3.94997e+07 14721.9 GPRESSURE: 189950 3.34269e+13 -2.73279e+08 2554.07 -4.69634e+13 7.70919e+07 -89.353 3.72944e+13 3.94997e+07 14701 PRESSAVG: 189950 3.34269e+13 -2.73279e+08 1871.66 -4.69634e+13 7.70915e+07 -1230.78 3.72944e+13 3.94991e+07 14659.6 GPRESSAVG: 189950 3.34269e+13 -2.73279e+08 1872.91 -4.69634e+13 7.70915e+07 -1231.6 3.72944e+13 3.94991e+07 14653.3 ENERGY: 189950 7203.3368 12943.6424 5849.0683 100.7974 -31474.1334 99999999.9999 0.0000 0.0000 8447.5501 99999999.9999 301.6177 99999999.9999 99999999.9999 299.0590 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190000 3.34269e+13 -2.73278e+08 1412.47 -4.69634e+13 7.70906e+07 -1786.31 3.72944e+13 3.94993e+07 14217.5 GPRESSURE: 190000 3.34269e+13 -2.73278e+08 1434.87 -4.69634e+13 7.70905e+07 -1744.78 3.72944e+13 3.94994e+07 14262.6 PRESSAVG: 190000 3.34269e+13 -2.73279e+08 1945.22 -4.69634e+13 7.70914e+07 -1373.56 3.72944e+13 3.94994e+07 14366.8 GPRESSAVG: 190000 3.34269e+13 -2.73279e+08 1947.02 -4.69634e+13 7.70914e+07 -1376.13 3.72944e+13 3.94994e+07 14363.7 TIMING: 190000 CPU: 6380.09, 0.033535/step Wall: 6380.09, 0.033535/step, 0.568232 hours remaining, 71740 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 7200.4882 13004.2526 5826.5610 95.9979 -31475.3711 99999999.9999 0.0000 0.0000 8446.4266 99999999.9999 301.5776 99999999.9999 99999999.9999 299.9695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190050 3.34269e+13 -2.73279e+08 2043.21 -4.69634e+13 7.70916e+07 -935.61 3.72944e+13 3.94993e+07 15296 GPRESSURE: 190050 3.34269e+13 -2.73279e+08 2099.87 -4.69634e+13 7.70916e+07 -930.63 3.72944e+13 3.94992e+07 15243.7 PRESSAVG: 190050 3.34269e+13 -2.73278e+08 1876.92 -4.69634e+13 7.70914e+07 -1013.39 3.72944e+13 3.94998e+07 14258.6 GPRESSAVG: 190050 3.34269e+13 -2.73278e+08 1870.91 -4.69634e+13 7.70914e+07 -1009.15 3.72944e+13 3.94998e+07 14252.9 ENERGY: 190050 7256.9183 13083.2150 5837.3375 97.8627 -31478.7726 99999999.9999 0.0000 0.0000 8390.6905 99999999.9999 299.5876 99999999.9999 99999999.9999 299.9470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190100 3.34269e+13 -2.73278e+08 1785.62 -4.69634e+13 7.70913e+07 -1171.73 3.72944e+13 3.95002e+07 13519.3 GPRESSURE: 190100 3.34269e+13 -2.73278e+08 1848.24 -4.69634e+13 7.70913e+07 -1193.28 3.72944e+13 3.95002e+07 13591.7 PRESSAVG: 190100 3.34269e+13 -2.73279e+08 2038.73 -4.69634e+13 7.70918e+07 -1178.74 3.72944e+13 3.94994e+07 14381.6 GPRESSAVG: 190100 3.34269e+13 -2.73279e+08 2040.11 -4.69634e+13 7.70918e+07 -1184.95 3.72944e+13 3.94994e+07 14381.4 ENERGY: 190100 7190.1506 13026.5039 5805.6498 83.1099 -31459.5482 99999999.9999 0.0000 0.0000 8556.8227 99999999.9999 305.5193 99999999.9999 99999999.9999 302.1217 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190150 3.34269e+13 -2.73279e+08 2131.37 -4.69634e+13 7.70918e+07 -1475.56 3.72944e+13 3.94979e+07 14320.4 GPRESSURE: 190150 3.34269e+13 -2.73279e+08 2091.32 -4.69634e+13 7.70917e+07 -1471.48 3.72944e+13 3.94978e+07 14255.9 PRESSAVG: 190150 3.34269e+13 -2.73278e+08 1870.86 -4.69634e+13 7.70915e+07 -1139.99 3.72944e+13 3.94998e+07 13858 GPRESSAVG: 190150 3.34269e+13 -2.73278e+08 1872.58 -4.69634e+13 7.70915e+07 -1138.02 3.72944e+13 3.94998e+07 13852.5 ENERGY: 190150 7187.0307 13122.4142 5838.5800 101.5029 -31462.2120 99999999.9999 0.0000 0.0000 8469.9820 99999999.9999 302.4187 99999999.9999 99999999.9999 302.9813 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190200 3.34269e+13 -2.73279e+08 1225.31 -4.69634e+13 7.70907e+07 -677.607 3.72944e+13 3.94995e+07 14062.4 GPRESSURE: 190200 3.34269e+13 -2.73279e+08 1237.58 -4.69634e+13 7.70907e+07 -555.531 3.72944e+13 3.94996e+07 14110.2 PRESSAVG: 190200 3.34269e+13 -2.73279e+08 2041.03 -4.69634e+13 7.70915e+07 -1223.65 3.72944e+13 3.94992e+07 14720.2 GPRESSAVG: 190200 3.34269e+13 -2.73279e+08 2036.32 -4.69634e+13 7.70915e+07 -1223.63 3.72944e+13 3.94992e+07 14718 ENERGY: 190200 7254.4319 13107.2689 5826.4701 87.1435 -31436.5301 99999999.9999 0.0000 0.0000 8487.1488 99999999.9999 303.0316 99999999.9999 99999999.9999 302.7290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190250 3.34269e+13 -2.73277e+08 2572.13 -4.69634e+13 7.70916e+07 -897.102 3.72944e+13 3.94994e+07 13644.1 GPRESSURE: 190250 3.34269e+13 -2.73277e+08 2543.91 -4.69634e+13 7.70916e+07 -983.635 3.72944e+13 3.94993e+07 13619.1 PRESSAVG: 190250 3.34269e+13 -2.73279e+08 1578.2 -4.69634e+13 7.70914e+07 -1457 3.72944e+13 3.94991e+07 14132.2 GPRESSAVG: 190250 3.34269e+13 -2.73279e+08 1584.33 -4.69634e+13 7.70914e+07 -1453.73 3.72944e+13 3.94991e+07 14129.3 ENERGY: 190250 7181.4781 13112.8346 5812.2183 93.4843 -31471.3870 99999999.9999 0.0000 0.0000 8435.3720 99999999.9999 301.1829 99999999.9999 99999999.9999 302.4340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190300 3.34269e+13 -2.73278e+08 2282.18 -4.69634e+13 7.70919e+07 -1235.93 3.72944e+13 3.95002e+07 13379.2 GPRESSURE: 190300 3.34269e+13 -2.73278e+08 2260.53 -4.69634e+13 7.7092e+07 -1247.32 3.72944e+13 3.95002e+07 13347.6 PRESSAVG: 190300 3.34269e+13 -2.73279e+08 2174.8 -4.69634e+13 7.70916e+07 -1102.04 3.72944e+13 3.94996e+07 14061.8 GPRESSAVG: 190300 3.34269e+13 -2.73279e+08 2173.03 -4.69634e+13 7.70916e+07 -1106.34 3.72944e+13 3.94995e+07 14054.5 ENERGY: 190300 7194.8578 13209.0404 5818.2889 90.7616 -31472.1263 99999999.9999 0.0000 0.0000 8364.9877 99999999.9999 298.6699 99999999.9999 99999999.9999 301.8251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190350 3.34269e+13 -2.73278e+08 1644.56 -4.69634e+13 7.70911e+07 -1106.77 3.72944e+13 3.94996e+07 12688.2 GPRESSURE: 190350 3.34269e+13 -2.73278e+08 1677.79 -4.69634e+13 7.70911e+07 -1049.85 3.72944e+13 3.94996e+07 12756.5 PRESSAVG: 190350 3.34269e+13 -2.73279e+08 1795.95 -4.69634e+13 7.70915e+07 -1126.48 3.72944e+13 3.94994e+07 14550 GPRESSAVG: 190350 3.34269e+13 -2.73279e+08 1795.37 -4.69634e+13 7.70915e+07 -1122.49 3.72944e+13 3.94994e+07 14548.5 ENERGY: 190350 7172.9097 13173.8895 5848.3466 93.0129 -31470.0519 99999999.9999 0.0000 0.0000 8441.6130 99999999.9999 301.4058 99999999.9999 99999999.9999 302.4785 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190400 3.34269e+13 -2.73278e+08 1819.72 -4.69634e+13 7.70905e+07 -748.044 3.72944e+13 3.94995e+07 14551.3 GPRESSURE: 190400 3.34269e+13 -2.73279e+08 1806.32 -4.69634e+13 7.70906e+07 -786.267 3.72944e+13 3.94994e+07 14545.6 PRESSAVG: 190400 3.34269e+13 -2.73278e+08 2101.77 -4.69634e+13 7.70913e+07 -1253.51 3.72944e+13 3.94995e+07 14067.2 GPRESSAVG: 190400 3.34269e+13 -2.73278e+08 2100.84 -4.69634e+13 7.70913e+07 -1254.16 3.72944e+13 3.94995e+07 14062.2 ENERGY: 190400 7202.6120 13055.8593 5824.6280 86.6816 -31456.1487 99999999.9999 0.0000 0.0000 8491.5788 99999999.9999 303.1898 99999999.9999 99999999.9999 302.1543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190450 3.34269e+13 -2.73278e+08 2496.57 -4.69634e+13 7.70906e+07 -1725.23 3.72944e+13 3.94986e+07 13997.9 GPRESSURE: 190450 3.34269e+13 -2.73278e+08 2527.17 -4.69634e+13 7.70906e+07 -1672.45 3.72944e+13 3.94988e+07 14007.7 PRESSAVG: 190450 3.34269e+13 -2.73279e+08 2065.18 -4.69634e+13 7.70916e+07 -1440.39 3.72944e+13 3.94991e+07 14649.6 GPRESSAVG: 190450 3.34269e+13 -2.73279e+08 2064.17 -4.69634e+13 7.70916e+07 -1439.66 3.72944e+13 3.94991e+07 14646.8 ENERGY: 190450 7201.3594 13073.7506 5833.3141 91.7628 -31459.5234 99999999.9999 0.0000 0.0000 8470.6428 99999999.9999 302.4423 99999999.9999 99999999.9999 301.7760 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190500 3.34269e+13 -2.7328e+08 1681.08 -4.69634e+13 7.70917e+07 -565.716 3.72944e+13 3.95001e+07 13988 GPRESSURE: 190500 3.34269e+13 -2.7328e+08 1621.19 -4.69634e+13 7.70916e+07 -570.859 3.72944e+13 3.95002e+07 13993.7 PRESSAVG: 190500 3.34269e+13 -2.73279e+08 1901.23 -4.69634e+13 7.70915e+07 -1458.18 3.72944e+13 3.94996e+07 14280.3 GPRESSAVG: 190500 3.34269e+13 -2.73279e+08 1906.76 -4.69634e+13 7.70915e+07 -1455.12 3.72944e+13 3.94996e+07 14273.3 TIMING: 190500 CPU: 6396.85, 0.0335081/step Wall: 6396.85, 0.0335081/step, 0.563123 hours remaining, 71782 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190500 7172.5774 13068.1686 5848.4617 94.6111 -31444.6907 99999999.9999 0.0000 0.0000 8424.3780 99999999.9999 300.7904 99999999.9999 99999999.9999 302.6110 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190550 3.34269e+13 -2.73278e+08 2095.45 -4.69634e+13 7.70904e+07 -1497.2 3.72944e+13 3.94997e+07 15181 GPRESSURE: 190550 3.34269e+13 -2.73278e+08 2163.38 -4.69634e+13 7.70905e+07 -1541.39 3.72944e+13 3.94997e+07 15122.1 PRESSAVG: 190550 3.34269e+13 -2.73279e+08 2115.29 -4.69634e+13 7.70914e+07 -1179.62 3.72944e+13 3.94992e+07 14078.3 GPRESSAVG: 190550 3.34269e+13 -2.73279e+08 2113.38 -4.69634e+13 7.70914e+07 -1180.38 3.72944e+13 3.94992e+07 14073 ENERGY: 190550 7209.4905 13084.6948 5889.4482 85.9212 -31442.5895 99999999.9999 0.0000 0.0000 8472.0756 99999999.9999 302.4934 99999999.9999 99999999.9999 301.8333 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190600 3.34269e+13 -2.73279e+08 1712.58 -4.69634e+13 7.70916e+07 -1436.64 3.72944e+13 3.94989e+07 13059.6 GPRESSURE: 190600 3.34269e+13 -2.73279e+08 1748.46 -4.69634e+13 7.70915e+07 -1439.73 3.72944e+13 3.94989e+07 13134.1 PRESSAVG: 190600 3.34269e+13 -2.73278e+08 1639.78 -4.69634e+13 7.70915e+07 -1326.87 3.72944e+13 3.94997e+07 14276.3 GPRESSAVG: 190600 3.34269e+13 -2.73278e+08 1643.36 -4.69634e+13 7.70915e+07 -1324.36 3.72944e+13 3.94997e+07 14278.1 ENERGY: 190600 7235.2845 13072.6185 5849.3424 86.3129 -31476.5134 99999999.9999 0.0000 0.0000 8448.9865 99999999.9999 301.6690 99999999.9999 99999999.9999 301.8275 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190650 3.34269e+13 -2.73279e+08 2348.82 -4.69634e+13 7.70927e+07 -1235.9 3.72944e+13 3.94984e+07 14911.2 GPRESSURE: 190650 3.34269e+13 -2.73278e+08 2265.12 -4.69634e+13 7.70927e+07 -1278.72 3.72944e+13 3.94983e+07 14885.2 PRESSAVG: 190650 3.34269e+13 -2.73279e+08 1872.01 -4.69634e+13 7.70914e+07 -1472.23 3.72944e+13 3.94995e+07 14476.5 GPRESSAVG: 190650 3.34269e+13 -2.73279e+08 1869.8 -4.69634e+13 7.70914e+07 -1472.54 3.72944e+13 3.94995e+07 14471.7 ENERGY: 190650 7180.9796 13166.0368 5801.4436 90.7640 -31443.9295 99999999.9999 0.0000 0.0000 8424.3052 99999999.9999 300.7878 99999999.9999 99999999.9999 302.4345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190700 3.34269e+13 -2.73279e+08 1577.66 -4.69634e+13 7.70917e+07 -836.671 3.72944e+13 3.94991e+07 13374.9 GPRESSURE: 190700 3.34269e+13 -2.73279e+08 1574.19 -4.69634e+13 7.70917e+07 -810.528 3.72944e+13 3.9499e+07 13380.4 PRESSAVG: 190700 3.34269e+13 -2.73278e+08 2000.54 -4.69634e+13 7.70914e+07 -1254.43 3.72944e+13 3.94996e+07 14403.7 GPRESSAVG: 190700 3.34269e+13 -2.73278e+08 1999.37 -4.69634e+13 7.70914e+07 -1255.83 3.72944e+13 3.94996e+07 14398.6 ENERGY: 190700 7195.9373 13128.7199 5790.9096 86.6638 -31463.1980 99999999.9999 0.0000 0.0000 8512.0611 99999999.9999 303.9211 99999999.9999 99999999.9999 301.1232 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190750 3.34269e+13 -2.73279e+08 1886.63 -4.69634e+13 7.7092e+07 -1465.46 3.72944e+13 3.94989e+07 13988.2 GPRESSURE: 190750 3.34269e+13 -2.73278e+08 1835.38 -4.69634e+13 7.70919e+07 -1418.89 3.72944e+13 3.9499e+07 13947.9 PRESSAVG: 190750 3.34269e+13 -2.73278e+08 1906.77 -4.69634e+13 7.70913e+07 -1077.74 3.72944e+13 3.94995e+07 14194.5 GPRESSAVG: 190750 3.34269e+13 -2.73278e+08 1905.75 -4.69634e+13 7.70913e+07 -1073.24 3.72944e+13 3.94995e+07 14186.4 ENERGY: 190750 7217.1252 13077.0615 5814.6692 104.7680 -31489.4935 99999999.9999 0.0000 0.0000 8437.8113 99999999.9999 301.2700 99999999.9999 99999999.9999 301.1230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190800 3.34269e+13 -2.73278e+08 1840.02 -4.69634e+13 7.70924e+07 -1666.93 3.72944e+13 3.94982e+07 14519.6 GPRESSURE: 190800 3.34269e+13 -2.73278e+08 1805.48 -4.69634e+13 7.70924e+07 -1687.94 3.72944e+13 3.94982e+07 14607.5 PRESSAVG: 190800 3.34269e+13 -2.73278e+08 1855.88 -4.69634e+13 7.7092e+07 -1295.54 3.72944e+13 3.9499e+07 14337.9 GPRESSAVG: 190800 3.34269e+13 -2.73278e+08 1855.79 -4.69634e+13 7.7092e+07 -1303.06 3.72944e+13 3.9499e+07 14342 ENERGY: 190800 7202.3695 12981.8620 5870.6195 90.5535 -31478.5348 99999999.9999 0.0000 0.0000 8564.6229 99999999.9999 305.7978 99999999.9999 99999999.9999 302.3561 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190850 3.34269e+13 -2.73279e+08 1777.76 -4.69634e+13 7.70919e+07 -1294 3.72944e+13 3.94992e+07 14534.6 GPRESSURE: 190850 3.34269e+13 -2.73279e+08 1795.57 -4.69634e+13 7.70919e+07 -1298.71 3.72944e+13 3.94991e+07 14466.5 PRESSAVG: 190850 3.34269e+13 -2.73279e+08 1815.64 -4.69634e+13 7.70915e+07 -1291.78 3.72944e+13 3.94988e+07 14018.7 GPRESSAVG: 190850 3.34269e+13 -2.73279e+08 1814.47 -4.69634e+13 7.70915e+07 -1287.38 3.72944e+13 3.94988e+07 14011.8 ENERGY: 190850 7187.5072 13098.9120 5868.7771 80.1802 -31494.0122 99999999.9999 0.0000 0.0000 8443.6431 99999999.9999 301.4783 99999999.9999 99999999.9999 301.5946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190900 3.34269e+13 -2.73278e+08 2055.59 -4.69634e+13 7.70921e+07 -1562.44 3.72944e+13 3.94992e+07 14755 GPRESSURE: 190900 3.34269e+13 -2.73278e+08 2092.48 -4.69634e+13 7.70921e+07 -1600.12 3.72944e+13 3.94992e+07 14763.9 PRESSAVG: 190900 3.34269e+13 -2.73279e+08 1851.93 -4.69634e+13 7.70917e+07 -1324.24 3.72944e+13 3.94993e+07 14232 GPRESSAVG: 190900 3.34269e+13 -2.73279e+08 1854.31 -4.69634e+13 7.70917e+07 -1325.21 3.72944e+13 3.94993e+07 14227.4 ENERGY: 190900 7257.2315 13105.3665 5851.2792 81.7938 -31484.0452 99999999.9999 0.0000 0.0000 8371.0649 99999999.9999 298.8869 99999999.9999 99999999.9999 300.4539 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 190950 3.34269e+13 -2.73279e+08 1735.38 -4.69634e+13 7.70922e+07 -1775.93 3.72944e+13 3.95005e+07 14441.9 GPRESSURE: 190950 3.34269e+13 -2.73279e+08 1726.08 -4.69634e+13 7.70921e+07 -1764.87 3.72944e+13 3.95005e+07 14534.4 PRESSAVG: 190950 3.34269e+13 -2.73278e+08 2033.21 -4.69634e+13 7.70914e+07 -1140.98 3.72944e+13 3.94992e+07 14321.4 GPRESSAVG: 190950 3.34269e+13 -2.73278e+08 2029.37 -4.69634e+13 7.70914e+07 -1142.13 3.72944e+13 3.94992e+07 14325.2 ENERGY: 190950 7262.8770 13081.2811 5858.8149 94.8142 -31484.4075 99999999.9999 0.0000 0.0000 8371.4586 99999999.9999 298.9009 99999999.9999 99999999.9999 301.1064 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191000 3.34269e+13 -2.73278e+08 1982.99 -4.69634e+13 7.70911e+07 -1088.46 3.72944e+13 3.94988e+07 14599.5 GPRESSURE: 191000 3.34269e+13 -2.73278e+08 1985.89 -4.69634e+13 7.70912e+07 -1094.33 3.72944e+13 3.94988e+07 14515 PRESSAVG: 191000 3.34269e+13 -2.73279e+08 1983.88 -4.69634e+13 7.70915e+07 -1518.77 3.72944e+13 3.94992e+07 14671.1 GPRESSAVG: 191000 3.34269e+13 -2.73279e+08 1985.08 -4.69634e+13 7.70915e+07 -1518.41 3.72944e+13 3.94991e+07 14665.4 TIMING: 191000 CPU: 6413.57, 0.033445/step Wall: 6413.57, 0.033445/step, 0.557417 hours remaining, 71812 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 191000 7236.8520 13159.2565 5818.2505 86.6479 -31506.1685 99999999.9999 0.0000 0.0000 8393.3867 99999999.9999 299.6839 99999999.9999 99999999.9999 301.1644 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191050 3.34269e+13 -2.73279e+08 1174.85 -4.69634e+13 7.70912e+07 -1598.24 3.72944e+13 3.94997e+07 13260.1 GPRESSURE: 191050 3.34269e+13 -2.73279e+08 1160.07 -4.69634e+13 7.70911e+07 -1577.5 3.72944e+13 3.94998e+07 13317.1 PRESSAVG: 191050 3.34269e+13 -2.73278e+08 1912.51 -4.69634e+13 7.70914e+07 -1469.27 3.72944e+13 3.94996e+07 14323.9 GPRESSAVG: 191050 3.34269e+13 -2.73278e+08 1910.17 -4.69634e+13 7.70914e+07 -1471.93 3.72944e+13 3.94996e+07 14316.6 ENERGY: 191050 7201.5907 12986.2483 5853.3047 88.5527 -31492.6512 99999999.9999 0.0000 0.0000 8437.9931 99999999.9999 301.2765 99999999.9999 99999999.9999 300.4514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191100 3.34269e+13 -2.73279e+08 1987.66 -4.69634e+13 7.70917e+07 -679.47 3.72944e+13 3.94998e+07 14087.9 GPRESSURE: 191100 3.34269e+13 -2.73279e+08 1978.8 -4.69634e+13 7.70917e+07 -706.39 3.72944e+13 3.95e+07 14112.3 PRESSAVG: 191100 3.34269e+13 -2.73279e+08 1540.64 -4.69634e+13 7.70916e+07 -1257.56 3.72944e+13 3.94997e+07 14245.8 GPRESSAVG: 191100 3.34269e+13 -2.73279e+08 1543.61 -4.69634e+13 7.70916e+07 -1251.15 3.72944e+13 3.94997e+07 14248 ENERGY: 191100 7216.4266 13040.8647 5819.4042 92.4427 -31492.4943 99999999.9999 0.0000 0.0000 8475.7721 99999999.9999 302.6254 99999999.9999 99999999.9999 300.1982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191150 3.34269e+13 -2.73278e+08 2669.35 -4.69634e+13 7.70908e+07 -731.972 3.72944e+13 3.94981e+07 14517.8 GPRESSURE: 191150 3.34269e+13 -2.73278e+08 2672.87 -4.69634e+13 7.70908e+07 -752.497 3.72944e+13 3.9498e+07 14496.2 PRESSAVG: 191150 3.34269e+13 -2.73279e+08 1734.67 -4.69634e+13 7.70918e+07 -1142.21 3.72944e+13 3.94993e+07 14228 GPRESSAVG: 191150 3.34269e+13 -2.73279e+08 1737.1 -4.69634e+13 7.70918e+07 -1145.99 3.72944e+13 3.94993e+07 14223.1 ENERGY: 191150 7211.2869 13087.2017 5844.9925 101.6227 -31504.9107 99999999.9999 0.0000 0.0000 8415.8437 99999999.9999 300.4857 99999999.9999 99999999.9999 300.9113 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191200 3.34269e+13 -2.73278e+08 1794.78 -4.69634e+13 7.70908e+07 -993.566 3.72944e+13 3.94991e+07 13540.4 GPRESSURE: 191200 3.34269e+13 -2.73278e+08 1782.62 -4.69634e+13 7.70908e+07 -1084.05 3.72944e+13 3.94991e+07 13531.3 PRESSAVG: 191200 3.34269e+13 -2.73279e+08 2131.53 -4.69634e+13 7.70918e+07 -1327.13 3.72944e+13 3.94996e+07 14089.2 GPRESSAVG: 191200 3.34269e+13 -2.73279e+08 2128.31 -4.69634e+13 7.70918e+07 -1330.94 3.72944e+13 3.94996e+07 14081.1 ENERGY: 191200 7192.2675 13077.9169 5827.7996 92.1524 -31466.2699 99999999.9999 0.0000 0.0000 8434.2442 99999999.9999 301.1427 99999999.9999 99999999.9999 302.1017 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191250 3.34269e+13 -2.7328e+08 1960.9 -4.69634e+13 7.70915e+07 -998.405 3.72944e+13 3.94994e+07 13654.9 GPRESSURE: 191250 3.34269e+13 -2.7328e+08 1889.99 -4.69634e+13 7.70915e+07 -945.112 3.72944e+13 3.94994e+07 13692.7 PRESSAVG: 191250 3.34269e+13 -2.73279e+08 1894.94 -4.69634e+13 7.70914e+07 -1371.03 3.72944e+13 3.95e+07 14449.7 GPRESSAVG: 191250 3.34269e+13 -2.73279e+08 1897.26 -4.69634e+13 7.70914e+07 -1369.65 3.72944e+13 3.94999e+07 14445 ENERGY: 191250 7233.0819 13129.8723 5823.0786 88.6562 -31471.4433 99999999.9999 0.0000 0.0000 8457.7963 99999999.9999 301.9836 99999999.9999 99999999.9999 302.2431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191300 3.34269e+13 -2.73278e+08 1697.91 -4.69634e+13 7.70917e+07 -1107.59 3.72944e+13 3.94997e+07 14049.3 GPRESSURE: 191300 3.34269e+13 -2.73278e+08 1704.95 -4.69634e+13 7.70917e+07 -1040.32 3.72944e+13 3.94997e+07 14097.9 PRESSAVG: 191300 3.34269e+13 -2.73279e+08 1787.59 -4.69634e+13 7.70916e+07 -1325.26 3.72944e+13 3.94991e+07 14209.8 GPRESSAVG: 191300 3.34269e+13 -2.73279e+08 1786.44 -4.69634e+13 7.70916e+07 -1323.44 3.72944e+13 3.94991e+07 14211.9 ENERGY: 191300 7250.8542 13049.9179 5821.8568 93.0568 -31461.9060 99999999.9999 0.0000 0.0000 8303.5026 99999999.9999 296.4746 99999999.9999 99999999.9999 301.8125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191350 3.34269e+13 -2.73279e+08 1779.37 -4.69634e+13 7.70917e+07 -1293.69 3.72944e+13 3.94986e+07 13695.5 GPRESSURE: 191350 3.34269e+13 -2.73279e+08 1783.27 -4.69634e+13 7.70918e+07 -1255.09 3.72944e+13 3.94987e+07 13667.4 PRESSAVG: 191350 3.34269e+13 -2.73279e+08 1657.38 -4.69634e+13 7.70916e+07 -1091.43 3.72944e+13 3.94997e+07 14354.9 GPRESSAVG: 191350 3.34269e+13 -2.73279e+08 1659.42 -4.69634e+13 7.70917e+07 -1097.32 3.72944e+13 3.94997e+07 14348.4 ENERGY: 191350 7195.8240 13144.0729 5854.1898 89.7459 -31438.9355 99999999.9999 0.0000 0.0000 8325.9674 99999999.9999 297.2767 99999999.9999 99999999.9999 301.3314 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191400 3.34269e+13 -2.73279e+08 2019.88 -4.69634e+13 7.70912e+07 -496.341 3.72944e+13 3.95001e+07 14290.6 GPRESSURE: 191400 3.34269e+13 -2.73279e+08 1922.58 -4.69634e+13 7.70912e+07 -494.536 3.72944e+13 3.95001e+07 14325.4 PRESSAVG: 191400 3.34269e+13 -2.73279e+08 1821.27 -4.69634e+13 7.70916e+07 -1260.12 3.72944e+13 3.94991e+07 14246.4 GPRESSAVG: 191400 3.34269e+13 -2.73279e+08 1819.72 -4.69634e+13 7.70916e+07 -1262.62 3.72944e+13 3.94991e+07 14242.6 ENERGY: 191400 7169.6715 13041.8049 5852.9554 90.6483 -31479.7597 99999999.9999 0.0000 0.0000 8532.9030 99999999.9999 304.6653 99999999.9999 99999999.9999 301.4426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191450 3.34269e+13 -2.73278e+08 1873.34 -4.69634e+13 7.70918e+07 -523.145 3.72944e+13 3.94994e+07 14098.2 GPRESSURE: 191450 3.34269e+13 -2.73278e+08 1916.16 -4.69634e+13 7.70917e+07 -494.051 3.72944e+13 3.94994e+07 14065.9 PRESSAVG: 191450 3.34269e+13 -2.73278e+08 2011.92 -4.69634e+13 7.70916e+07 -1203.82 3.72944e+13 3.94993e+07 14440.1 GPRESSAVG: 191450 3.34269e+13 -2.73278e+08 2005.84 -4.69634e+13 7.70916e+07 -1198.59 3.72944e+13 3.94993e+07 14441.3 ENERGY: 191450 7192.7117 12958.1034 5845.3283 88.1544 -31454.4809 99999999.9999 0.0000 0.0000 8510.2444 99999999.9999 303.8562 99999999.9999 99999999.9999 300.7378 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191500 3.34269e+13 -2.73279e+08 2086.27 -4.69634e+13 7.70922e+07 -1546.47 3.72944e+13 3.94999e+07 14527.9 GPRESSURE: 191500 3.34269e+13 -2.73279e+08 2168.27 -4.69634e+13 7.70922e+07 -1571.26 3.72944e+13 3.94999e+07 14508.6 PRESSAVG: 191500 3.34269e+13 -2.73279e+08 2421.8 -4.69634e+13 7.7092e+07 -1236.43 3.72944e+13 3.94995e+07 14471.4 GPRESSAVG: 191500 3.34269e+13 -2.73279e+08 2431.73 -4.69634e+13 7.7092e+07 -1238.94 3.72944e+13 3.94995e+07 14465 TIMING: 191500 CPU: 6430.28, 0.0334233/step Wall: 6430.28, 0.0334233/step, 0.552413 hours remaining, 71972 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 191500 7183.4433 13086.5807 5853.2479 92.6550 -31465.5476 99999999.9999 0.0000 0.0000 8426.5927 99999999.9999 300.8695 99999999.9999 99999999.9999 301.9470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191550 3.34269e+13 -2.73278e+08 2034.48 -4.69634e+13 7.70911e+07 -1311.42 3.72944e+13 3.94991e+07 14850.3 GPRESSURE: 191550 3.34269e+13 -2.73278e+08 1926.73 -4.69634e+13 7.70911e+07 -1336.58 3.72944e+13 3.94992e+07 14839.9 PRESSAVG: 191550 3.34269e+13 -2.73278e+08 1666.12 -4.69634e+13 7.70918e+07 -1348.54 3.72944e+13 3.94987e+07 14324.7 GPRESSAVG: 191550 3.34269e+13 -2.73278e+08 1662.34 -4.69634e+13 7.70918e+07 -1347.45 3.72944e+13 3.94987e+07 14320.2 ENERGY: 191550 7159.9200 13099.9038 5863.6241 84.2090 -31454.1214 99999999.9999 0.0000 0.0000 8485.2249 99999999.9999 302.9629 99999999.9999 99999999.9999 302.8707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191600 3.34269e+13 -2.73279e+08 1396.35 -4.69634e+13 7.70907e+07 -1313.31 3.72944e+13 3.94988e+07 14625.5 GPRESSURE: 191600 3.34269e+13 -2.73279e+08 1411.88 -4.69634e+13 7.70906e+07 -1269.89 3.72944e+13 3.94988e+07 14693.9 PRESSAVG: 191600 3.34269e+13 -2.73278e+08 1980.46 -4.69634e+13 7.70913e+07 -1552.15 3.72944e+13 3.94988e+07 14295.6 GPRESSAVG: 191600 3.34269e+13 -2.73278e+08 1984.74 -4.69634e+13 7.70913e+07 -1551.64 3.72944e+13 3.94988e+07 14292.6 ENERGY: 191600 7188.6698 13103.5167 5844.8517 87.2270 -31489.4553 99999999.9999 0.0000 0.0000 8548.2457 99999999.9999 305.2131 99999999.9999 99999999.9999 302.9563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191650 3.34269e+13 -2.73278e+08 2091.35 -4.69634e+13 7.709e+07 -605.262 3.72944e+13 3.95007e+07 13199.2 GPRESSURE: 191650 3.34269e+13 -2.73278e+08 2098.96 -4.69634e+13 7.70901e+07 -769.395 3.72944e+13 3.95007e+07 13132.2 PRESSAVG: 191650 3.34269e+13 -2.73278e+08 1797.32 -4.69634e+13 7.70911e+07 -1414.96 3.72944e+13 3.94998e+07 14145.6 GPRESSAVG: 191650 3.34269e+13 -2.73278e+08 1797.18 -4.69634e+13 7.70911e+07 -1411.16 3.72944e+13 3.94998e+07 14142.8 ENERGY: 191650 7204.2745 13099.4287 5868.6014 99.4786 -31477.5894 99999999.9999 0.0000 0.0000 8518.7844 99999999.9999 304.1612 99999999.9999 99999999.9999 305.4486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191700 3.34269e+13 -2.73279e+08 1891.02 -4.69634e+13 7.70913e+07 -659.792 3.72944e+13 3.94998e+07 13554 GPRESSURE: 191700 3.34269e+13 -2.73279e+08 1933.45 -4.69634e+13 7.70914e+07 -630.12 3.72944e+13 3.94996e+07 13633.6 PRESSAVG: 191700 3.34269e+13 -2.73279e+08 1787.65 -4.69634e+13 7.70913e+07 -1017.08 3.72944e+13 3.94993e+07 14519.1 GPRESSAVG: 191700 3.34269e+13 -2.73279e+08 1786.62 -4.69634e+13 7.70913e+07 -1024.76 3.72944e+13 3.94993e+07 14511.7 ENERGY: 191700 7206.8310 13112.9167 5895.4883 95.3620 -31469.2883 99999999.9999 0.0000 0.0000 8436.4750 99999999.9999 301.2223 99999999.9999 99999999.9999 304.2565 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191750 3.34269e+13 -2.73279e+08 1849.06 -4.69634e+13 7.70909e+07 -191.007 3.72944e+13 3.94995e+07 15804.4 GPRESSURE: 191750 3.34269e+13 -2.73279e+08 1748.77 -4.69634e+13 7.70909e+07 -167.552 3.72944e+13 3.94995e+07 15835.3 PRESSAVG: 191750 3.34269e+13 -2.73279e+08 2174.77 -4.69634e+13 7.70916e+07 -1068.11 3.72944e+13 3.94992e+07 14017 GPRESSAVG: 191750 3.34269e+13 -2.73279e+08 2171.17 -4.69634e+13 7.70916e+07 -1057.47 3.72944e+13 3.94992e+07 14014.5 ENERGY: 191750 7203.7328 13146.5763 5854.2452 95.9430 -31525.3536 99999999.9999 0.0000 0.0000 8548.1201 99999999.9999 305.2086 99999999.9999 99999999.9999 304.3631 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191800 3.34269e+13 -2.73278e+08 2444.38 -4.69634e+13 7.70909e+07 -862.98 3.72944e+13 3.94988e+07 13429.3 GPRESSURE: 191800 3.34269e+13 -2.73278e+08 2484.43 -4.69634e+13 7.70909e+07 -860.5 3.72944e+13 3.94987e+07 13456.4 PRESSAVG: 191800 3.34269e+13 -2.73279e+08 1757.53 -4.69634e+13 7.70916e+07 -1169.63 3.72944e+13 3.94996e+07 14438.6 GPRESSAVG: 191800 3.34269e+13 -2.73279e+08 1761.65 -4.69634e+13 7.70916e+07 -1170.53 3.72944e+13 3.94996e+07 14437.1 ENERGY: 191800 7153.6080 13009.7725 5862.4520 88.3963 -31510.8738 99999999.9999 0.0000 0.0000 8585.5781 99999999.9999 306.5460 99999999.9999 99999999.9999 304.8187 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191850 3.34269e+13 -2.7328e+08 2182.42 -4.69634e+13 7.70925e+07 -1664.94 3.72944e+13 3.95004e+07 13366.5 GPRESSURE: 191850 3.34269e+13 -2.7328e+08 2101.36 -4.69634e+13 7.70924e+07 -1720.18 3.72944e+13 3.95003e+07 13374.4 PRESSAVG: 191850 3.34269e+13 -2.73279e+08 1903.29 -4.69634e+13 7.70914e+07 -1076.59 3.72944e+13 3.94995e+07 14237 GPRESSAVG: 191850 3.34269e+13 -2.73279e+08 1908.06 -4.69634e+13 7.70914e+07 -1078.91 3.72944e+13 3.94995e+07 14228.8 ENERGY: 191850 7184.5780 13103.3031 5882.0437 99.0754 -31477.8784 99999999.9999 0.0000 0.0000 8505.0306 99999999.9999 303.6701 99999999.9999 99999999.9999 304.3931 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191900 3.34269e+13 -2.73279e+08 2258.26 -4.69634e+13 7.70929e+07 -2013.79 3.72944e+13 3.94988e+07 13336.4 GPRESSURE: 191900 3.34269e+13 -2.73279e+08 2285.07 -4.69634e+13 7.70929e+07 -1974.6 3.72944e+13 3.94988e+07 13383.9 PRESSAVG: 191900 3.34269e+13 -2.73279e+08 2040.56 -4.69634e+13 7.70917e+07 -1470.12 3.72944e+13 3.94993e+07 13866.4 GPRESSAVG: 191900 3.34269e+13 -2.73279e+08 2037.95 -4.69634e+13 7.70917e+07 -1470.71 3.72944e+13 3.94993e+07 13865.2 ENERGY: 191900 7178.1714 13095.2104 5861.0613 95.1202 -31481.3980 99999999.9999 0.0000 0.0000 8465.3688 99999999.9999 302.2540 99999999.9999 99999999.9999 304.0998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 191950 3.34269e+13 -2.73278e+08 2003.82 -4.69634e+13 7.7092e+07 -996.175 3.72944e+13 3.94996e+07 13459.2 GPRESSURE: 191950 3.34269e+13 -2.73278e+08 2095.49 -4.69634e+13 7.7092e+07 -1002.97 3.72944e+13 3.94996e+07 13472.9 PRESSAVG: 191950 3.34269e+13 -2.73279e+08 1773.68 -4.69634e+13 7.70915e+07 -1412.42 3.72944e+13 3.94989e+07 14391.4 GPRESSAVG: 191950 3.34269e+13 -2.73279e+08 1780.9 -4.69634e+13 7.70915e+07 -1408.9 3.72944e+13 3.94989e+07 14386.5 ENERGY: 191950 7180.4979 13084.9443 5898.4917 101.1736 -31487.1264 99999999.9999 0.0000 0.0000 8444.3444 99999999.9999 301.5033 99999999.9999 99999999.9999 303.2812 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192000 3.34269e+13 -2.73278e+08 1895.77 -4.69634e+13 7.70905e+07 -1333.9 3.72944e+13 3.94999e+07 14208.4 GPRESSURE: 192000 3.34269e+13 -2.73278e+08 1942.52 -4.69634e+13 7.70906e+07 -1418.99 3.72944e+13 3.95e+07 14159.1 PRESSAVG: 192000 3.34269e+13 -2.73279e+08 1936.13 -4.69634e+13 7.70915e+07 -1211.24 3.72944e+13 3.94996e+07 14414.6 GPRESSAVG: 192000 3.34269e+13 -2.73279e+08 1930.3 -4.69634e+13 7.70915e+07 -1214.15 3.72944e+13 3.94996e+07 14412.1 TIMING: 192000 CPU: 6447.03, 0.0334912/step Wall: 6447.03, 0.0334912/step, 0.548883 hours remaining, 71811 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192000 7246.1854 13054.0338 5836.0835 77.3949 -31505.7418 99999999.9999 0.0000 0.0000 8443.8289 99999999.9999 301.4849 99999999.9999 99999999.9999 302.8459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192050 3.34269e+13 -2.73278e+08 1629.99 -4.69634e+13 7.70919e+07 -662.552 3.72944e+13 3.94997e+07 13998.7 GPRESSURE: 192050 3.34269e+13 -2.73278e+08 1624.44 -4.69634e+13 7.70918e+07 -587.83 3.72944e+13 3.94997e+07 13964.6 PRESSAVG: 192050 3.34269e+13 -2.73279e+08 1919.83 -4.69634e+13 7.70915e+07 -1266.22 3.72944e+13 3.94994e+07 14100.7 GPRESSAVG: 192050 3.34269e+13 -2.73279e+08 1920.4 -4.69634e+13 7.70915e+07 -1266.5 3.72944e+13 3.94994e+07 14098.6 ENERGY: 192050 7253.7030 13147.1756 5849.9084 79.0742 -31480.8489 99999999.9999 0.0000 0.0000 8446.2792 99999999.9999 301.5724 99999999.9999 99999999.9999 304.1645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192100 3.34269e+13 -2.73278e+08 1304.15 -4.69634e+13 7.7091e+07 -1307.19 3.72944e+13 3.95006e+07 13697.8 GPRESSURE: 192100 3.34269e+13 -2.73278e+08 1331.3 -4.69634e+13 7.7091e+07 -1323.61 3.72944e+13 3.95006e+07 13753.7 PRESSAVG: 192100 3.34269e+13 -2.73279e+08 1770.45 -4.69634e+13 7.70915e+07 -1249.33 3.72944e+13 3.94994e+07 14390.5 GPRESSAVG: 192100 3.34269e+13 -2.73279e+08 1772.05 -4.69634e+13 7.70915e+07 -1249.54 3.72944e+13 3.94994e+07 14388.7 ENERGY: 192100 7193.4086 13098.5149 5814.8318 96.0540 -31496.8479 99999999.9999 0.0000 0.0000 8477.5923 99999999.9999 302.6904 99999999.9999 99999999.9999 301.2684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192150 3.34269e+13 -2.73279e+08 2273.31 -4.69634e+13 7.70911e+07 -1017.39 3.72944e+13 3.94985e+07 14998.1 GPRESSURE: 192150 3.34269e+13 -2.73279e+08 2350.58 -4.69634e+13 7.70911e+07 -938.09 3.72944e+13 3.94984e+07 14994.6 PRESSAVG: 192150 3.34269e+13 -2.73279e+08 2012.23 -4.69634e+13 7.70916e+07 -1304.79 3.72944e+13 3.94994e+07 14270.8 GPRESSAVG: 192150 3.34269e+13 -2.73279e+08 2009.23 -4.69634e+13 7.70916e+07 -1300.82 3.72944e+13 3.94994e+07 14269.8 ENERGY: 192150 7235.4964 13010.0633 5821.0470 92.7329 -31486.8308 99999999.9999 0.0000 0.0000 8494.9635 99999999.9999 303.3106 99999999.9999 99999999.9999 302.0737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192200 3.34269e+13 -2.73279e+08 1201.61 -4.69634e+13 7.70909e+07 -1022.34 3.72944e+13 3.94988e+07 13331.2 GPRESSURE: 192200 3.34269e+13 -2.73279e+08 1190.52 -4.69634e+13 7.70909e+07 -1069.14 3.72944e+13 3.94989e+07 13241.8 PRESSAVG: 192200 3.34269e+13 -2.73279e+08 1948.48 -4.69634e+13 7.70918e+07 -1186.08 3.72944e+13 3.9499e+07 14403.6 GPRESSAVG: 192200 3.34269e+13 -2.73279e+08 1949.12 -4.69634e+13 7.70918e+07 -1186.76 3.72944e+13 3.9499e+07 14395.4 ENERGY: 192200 7270.2063 13145.5080 5812.9634 94.7272 -31478.4728 99999999.9999 0.0000 0.0000 8384.9575 99999999.9999 299.3829 99999999.9999 99999999.9999 302.6259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192250 3.34269e+13 -2.73278e+08 2467.82 -4.69634e+13 7.7092e+07 -1034.47 3.72944e+13 3.94998e+07 14986.2 GPRESSURE: 192250 3.34269e+13 -2.73278e+08 2463.22 -4.69634e+13 7.7092e+07 -1036.71 3.72944e+13 3.94998e+07 15072.6 PRESSAVG: 192250 3.34269e+13 -2.73278e+08 1926.84 -4.69634e+13 7.70917e+07 -1560.68 3.72944e+13 3.94995e+07 14286.6 GPRESSAVG: 192250 3.34269e+13 -2.73278e+08 1928.9 -4.69634e+13 7.70917e+07 -1559.99 3.72944e+13 3.94994e+07 14284.9 ENERGY: 192250 7210.4796 13112.1267 5799.4783 94.4475 -31513.9721 99999999.9999 0.0000 0.0000 8405.7377 99999999.9999 300.1248 99999999.9999 99999999.9999 300.7909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192300 3.34269e+13 -2.73278e+08 2357.91 -4.69634e+13 7.70905e+07 -1330.27 3.72944e+13 3.94994e+07 13241.2 GPRESSURE: 192300 3.34269e+13 -2.73278e+08 2342.08 -4.69634e+13 7.70905e+07 -1361.32 3.72944e+13 3.94995e+07 13271.9 PRESSAVG: 192300 3.34269e+13 -2.73278e+08 2195.53 -4.69634e+13 7.70914e+07 -1226.68 3.72944e+13 3.94995e+07 14431 GPRESSAVG: 192300 3.34269e+13 -2.73278e+08 2195.7 -4.69634e+13 7.70914e+07 -1226.29 3.72944e+13 3.94995e+07 14429 ENERGY: 192300 7211.3582 13052.7581 5848.9575 96.6739 -31491.2631 99999999.9999 0.0000 0.0000 8355.6054 99999999.9999 298.3349 99999999.9999 99999999.9999 301.6650 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192350 3.34269e+13 -2.73278e+08 1075.8 -4.69634e+13 7.70905e+07 -1522 3.72944e+13 3.94989e+07 13723.9 GPRESSURE: 192350 3.34269e+13 -2.73278e+08 1036.2 -4.69634e+13 7.70905e+07 -1617.04 3.72944e+13 3.9499e+07 13751.4 PRESSAVG: 192350 3.34269e+13 -2.73278e+08 1866.89 -4.69634e+13 7.70914e+07 -1144.59 3.72944e+13 3.94994e+07 14062.4 GPRESSAVG: 192350 3.34269e+13 -2.73278e+08 1866.36 -4.69634e+13 7.70914e+07 -1146.28 3.72944e+13 3.94994e+07 14059.8 ENERGY: 192350 7199.7310 12983.3756 5814.5305 96.9072 -31494.1559 99999999.9999 0.0000 0.0000 8411.2570 99999999.9999 300.3219 99999999.9999 99999999.9999 300.2339 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6486.49 LOAD: AVG 3.0389 MAX 3.18944 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.998808 LDB: TIME 6486.5 LOAD: AVG 3.0389 MAX 3.0931 PROXIES: TOTAL 472 MAXPE 14 MAXPATCH 8 Refine 0.998808 PRESSURE: 192400 3.34269e+13 -2.73279e+08 2417.56 -4.69634e+13 7.70912e+07 -1287.15 3.72944e+13 3.95014e+07 14690.6 GPRESSURE: 192400 3.34269e+13 -2.73279e+08 2426.75 -4.69634e+13 7.70912e+07 -1236.46 3.72944e+13 3.95014e+07 14673.5 PRESSAVG: 192400 3.34269e+13 -2.73279e+08 1974.1 -4.69634e+13 7.70912e+07 -1479.94 3.72944e+13 3.94998e+07 14445 GPRESSAVG: 192400 3.34269e+13 -2.73279e+08 1973.46 -4.69634e+13 7.70913e+07 -1477.09 3.72944e+13 3.94998e+07 14437.8 ENERGY: 192400 7209.4620 13076.4011 5773.2157 81.5042 -31473.6524 99999999.9999 0.0000 0.0000 8382.4665 99999999.9999 299.2940 99999999.9999 99999999.9999 299.6230 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192450 3.34269e+13 -2.73279e+08 1419.29 -4.69634e+13 7.70915e+07 -1171.43 3.72944e+13 3.94987e+07 13407.2 GPRESSURE: 192450 3.34269e+13 -2.73279e+08 1382.37 -4.69634e+13 7.70915e+07 -1189.17 3.72944e+13 3.94987e+07 13416.9 PRESSAVG: 192450 3.34269e+13 -2.73279e+08 2079.99 -4.69634e+13 7.70915e+07 -1009.69 3.72944e+13 3.94995e+07 14352.1 GPRESSAVG: 192450 3.34269e+13 -2.73279e+08 2075.06 -4.69634e+13 7.70915e+07 -1007.79 3.72944e+13 3.94995e+07 14354.5 ENERGY: 192450 7187.8883 13073.1282 5803.3436 87.6805 -31490.0935 99999999.9999 0.0000 0.0000 8411.1155 99999999.9999 300.3169 99999999.9999 99999999.9999 299.7959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192500 3.34269e+13 -2.73279e+08 1488.76 -4.69634e+13 7.70908e+07 -1632.74 3.72944e+13 3.94987e+07 13915.7 GPRESSURE: 192500 3.34269e+13 -2.73279e+08 1488.16 -4.69634e+13 7.70908e+07 -1648.66 3.72944e+13 3.94986e+07 13902 PRESSAVG: 192500 3.34269e+13 -2.73279e+08 1786.17 -4.69634e+13 7.70914e+07 -1391.59 3.72944e+13 3.94992e+07 14109.9 GPRESSAVG: 192500 3.34269e+13 -2.73279e+08 1786.71 -4.69634e+13 7.70914e+07 -1392.38 3.72944e+13 3.94992e+07 14108.4 TIMING: 192500 CPU: 6463.9, 0.0337413/step Wall: 6463.9, 0.0337413/step, 0.548296 hours remaining, 71834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192500 7200.8999 13063.3814 5796.2112 95.0619 -31486.5095 99999999.9999 0.0000 0.0000 8446.2640 99999999.9999 301.5718 99999999.9999 99999999.9999 300.2638 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192550 3.34269e+13 -2.73278e+08 1975.11 -4.69634e+13 7.70915e+07 -893.689 3.72944e+13 3.94994e+07 13807.2 GPRESSURE: 192550 3.34269e+13 -2.73278e+08 1978.11 -4.69634e+13 7.70914e+07 -928.5 3.72944e+13 3.94995e+07 13820.5 PRESSAVG: 192550 3.34269e+13 -2.73278e+08 1787.99 -4.69634e+13 7.70915e+07 -1205.02 3.72944e+13 3.94997e+07 14343.3 GPRESSAVG: 192550 3.34269e+13 -2.73278e+08 1789.59 -4.69634e+13 7.70915e+07 -1204.95 3.72944e+13 3.94997e+07 14337.5 ENERGY: 192550 7176.0778 13154.0501 5767.2786 93.7625 -31490.9106 99999999.9999 0.0000 0.0000 8353.8068 99999999.9999 298.2707 99999999.9999 99999999.9999 300.6899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192600 3.34269e+13 -2.73279e+08 1728.33 -4.69634e+13 7.70912e+07 -1197.76 3.72944e+13 3.95001e+07 14041.4 GPRESSURE: 192600 3.34269e+13 -2.73279e+08 1775.45 -4.69634e+13 7.70912e+07 -1173.24 3.72944e+13 3.95002e+07 14045.7 PRESSAVG: 192600 3.34269e+13 -2.73279e+08 1655.85 -4.69634e+13 7.70915e+07 -1308.19 3.72944e+13 3.94994e+07 14009.8 GPRESSAVG: 192600 3.34269e+13 -2.73279e+08 1657.3 -4.69634e+13 7.70915e+07 -1305.55 3.72944e+13 3.94994e+07 14004.5 ENERGY: 192600 7206.1618 13050.5622 5778.7409 90.1702 -31510.5350 99999999.9999 0.0000 0.0000 8423.9644 99999999.9999 300.7756 99999999.9999 99999999.9999 301.5443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192650 3.34269e+13 -2.73279e+08 1866.66 -4.69634e+13 7.70919e+07 -1093.86 3.72944e+13 3.95009e+07 13539.3 GPRESSURE: 192650 3.34269e+13 -2.7328e+08 1812.12 -4.69634e+13 7.70919e+07 -1136.95 3.72944e+13 3.95009e+07 13569.3 PRESSAVG: 192650 3.34269e+13 -2.73279e+08 2013.69 -4.69634e+13 7.70915e+07 -1743.86 3.72944e+13 3.94995e+07 14024 GPRESSAVG: 192650 3.34269e+13 -2.73279e+08 2018.95 -4.69634e+13 7.70916e+07 -1745.35 3.72944e+13 3.94995e+07 14020.5 ENERGY: 192650 7215.6173 13022.3523 5777.2162 91.8811 -31491.0071 99999999.9999 0.0000 0.0000 8449.7269 99999999.9999 301.6955 99999999.9999 99999999.9999 301.2520 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192700 3.34269e+13 -2.73278e+08 2158.39 -4.69634e+13 7.70916e+07 -1305.83 3.72944e+13 3.9498e+07 13437 GPRESSURE: 192700 3.34269e+13 -2.73278e+08 2135.6 -4.69634e+13 7.70915e+07 -1280.91 3.72944e+13 3.94981e+07 13440.3 PRESSAVG: 192700 3.34269e+13 -2.73279e+08 2039.38 -4.69634e+13 7.70921e+07 -1139.72 3.72944e+13 3.94994e+07 14398 GPRESSAVG: 192700 3.34269e+13 -2.73279e+08 2034.07 -4.69634e+13 7.70921e+07 -1141.49 3.72944e+13 3.94994e+07 14394.8 ENERGY: 192700 7222.1150 13176.9764 5800.9650 104.7413 -31505.9886 99999999.9999 0.0000 0.0000 8290.8828 99999999.9999 296.0240 99999999.9999 99999999.9999 301.2386 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192750 3.34269e+13 -2.73278e+08 2135.62 -4.69634e+13 7.70918e+07 -989.055 3.72944e+13 3.94999e+07 13894.7 GPRESSURE: 192750 3.34269e+13 -2.73278e+08 2117.11 -4.69634e+13 7.70918e+07 -950.22 3.72944e+13 3.94999e+07 13956.8 PRESSAVG: 192750 3.34269e+13 -2.73278e+08 2058.52 -4.69634e+13 7.70917e+07 -1235.85 3.72944e+13 3.94993e+07 14325.7 GPRESSAVG: 192750 3.34269e+13 -2.73278e+08 2058.63 -4.69634e+13 7.70917e+07 -1237.73 3.72944e+13 3.94993e+07 14322.3 ENERGY: 192750 7178.9389 13068.9854 5837.2188 83.7509 -31487.6906 99999999.9999 0.0000 0.0000 8429.9015 99999999.9999 300.9876 99999999.9999 99999999.9999 301.1063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192800 3.34269e+13 -2.73278e+08 1399.45 -4.69634e+13 7.70913e+07 -1456.33 3.72944e+13 3.94997e+07 14408.5 GPRESSURE: 192800 3.34269e+13 -2.73278e+08 1419.45 -4.69634e+13 7.70913e+07 -1428.22 3.72944e+13 3.94997e+07 14458.4 PRESSAVG: 192800 3.34269e+13 -2.73278e+08 1625.28 -4.69634e+13 7.70914e+07 -1316.3 3.72944e+13 3.94991e+07 14543.4 GPRESSAVG: 192800 3.34269e+13 -2.73278e+08 1627.36 -4.69634e+13 7.70914e+07 -1315.56 3.72944e+13 3.94991e+07 14537.4 ENERGY: 192800 7159.7752 13052.2140 5807.5127 93.3183 -31482.5646 99999999.9999 0.0000 0.0000 8492.8472 99999999.9999 303.2351 99999999.9999 99999999.9999 301.4880 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192850 3.34269e+13 -2.73277e+08 2507.48 -4.69634e+13 7.70918e+07 -1221.84 3.72944e+13 3.94993e+07 13540.7 GPRESSURE: 192850 3.34269e+13 -2.73277e+08 2482.63 -4.69634e+13 7.70917e+07 -1215.73 3.72944e+13 3.94992e+07 13511.2 PRESSAVG: 192850 3.34269e+13 -2.73279e+08 1682.05 -4.69634e+13 7.70915e+07 -1009.04 3.72944e+13 3.94987e+07 14088.4 GPRESSAVG: 192850 3.34269e+13 -2.73279e+08 1682.7 -4.69634e+13 7.70915e+07 -1004.2 3.72944e+13 3.94987e+07 14087.9 ENERGY: 192850 7191.4534 13011.1698 5813.4689 89.7365 -31479.1344 99999999.9999 0.0000 0.0000 8522.9630 99999999.9999 304.3103 99999999.9999 99999999.9999 301.1465 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192900 3.34269e+13 -2.73279e+08 1527.4 -4.69634e+13 7.70913e+07 -1212.12 3.72944e+13 3.94997e+07 13604.8 GPRESSURE: 192900 3.34269e+13 -2.73279e+08 1438.58 -4.69634e+13 7.70913e+07 -1244.51 3.72944e+13 3.94997e+07 13621.5 PRESSAVG: 192900 3.34269e+13 -2.73279e+08 2004.81 -4.69634e+13 7.70917e+07 -1388.03 3.72944e+13 3.94995e+07 14254 GPRESSAVG: 192900 3.34269e+13 -2.73279e+08 2002.71 -4.69634e+13 7.70917e+07 -1392.3 3.72944e+13 3.94995e+07 14247.7 ENERGY: 192900 7208.8984 13049.1523 5830.0084 84.6860 -31494.5605 99999999.9999 0.0000 0.0000 8470.0703 99999999.9999 302.4218 99999999.9999 99999999.9999 302.0745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 192950 3.34269e+13 -2.73278e+08 930.388 -4.69634e+13 7.70919e+07 -805.428 3.72944e+13 3.95001e+07 14977.3 GPRESSURE: 192950 3.34269e+13 -2.73278e+08 983.924 -4.69634e+13 7.7092e+07 -847.127 3.72944e+13 3.95001e+07 14892.2 PRESSAVG: 192950 3.34269e+13 -2.73279e+08 1936.64 -4.69634e+13 7.70918e+07 -1162.76 3.72944e+13 3.94993e+07 14392.3 GPRESSAVG: 192950 3.34269e+13 -2.73279e+08 1932.03 -4.69634e+13 7.70918e+07 -1158.49 3.72944e+13 3.94993e+07 14388.9 ENERGY: 192950 7157.6361 13101.2928 5840.8542 85.9145 -31518.8538 99999999.9999 0.0000 0.0000 8443.5962 99999999.9999 301.4766 99999999.9999 99999999.9999 302.1755 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193000 3.34269e+13 -2.73279e+08 2244.19 -4.69634e+13 7.70921e+07 -1382.02 3.72944e+13 3.94994e+07 12985.2 GPRESSURE: 193000 3.34269e+13 -2.73279e+08 2187.71 -4.69634e+13 7.7092e+07 -1384.71 3.72944e+13 3.94994e+07 13042.8 PRESSAVG: 193000 3.34269e+13 -2.73279e+08 2021.42 -4.69634e+13 7.7092e+07 -1080.31 3.72944e+13 3.94992e+07 14308.6 GPRESSAVG: 193000 3.34269e+13 -2.73279e+08 2024.04 -4.69634e+13 7.7092e+07 -1078.51 3.72944e+13 3.94992e+07 14301.2 TIMING: 193000 CPU: 6480.58, 0.0333718/step Wall: 6480.58, 0.0333718/step, 0.537657 hours remaining, 71781 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 193000 7225.4133 13029.3529 5793.4546 91.2172 -31436.7666 99999999.9999 0.0000 0.0000 8421.6724 99999999.9999 300.6938 99999999.9999 99999999.9999 301.7701 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193050 3.34269e+13 -2.73279e+08 2106.14 -4.69634e+13 7.70922e+07 -1288.95 3.72944e+13 3.95002e+07 14219.6 GPRESSURE: 193050 3.34269e+13 -2.73279e+08 2176.14 -4.69634e+13 7.70921e+07 -1396.36 3.72944e+13 3.95003e+07 14214.3 PRESSAVG: 193050 3.34269e+13 -2.73279e+08 1667.21 -4.69634e+13 7.70916e+07 -1272.71 3.72944e+13 3.94996e+07 14420 GPRESSAVG: 193050 3.34269e+13 -2.73279e+08 1669.25 -4.69634e+13 7.70916e+07 -1273.08 3.72944e+13 3.94996e+07 14419.9 ENERGY: 193050 7194.9832 13094.9156 5814.9957 98.3650 -31476.5219 99999999.9999 0.0000 0.0000 8470.2431 99999999.9999 302.4280 99999999.9999 99999999.9999 301.7718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193100 3.34269e+13 -2.7328e+08 1798.13 -4.69634e+13 7.70912e+07 -1022.32 3.72944e+13 3.94983e+07 14348.8 GPRESSURE: 193100 3.34269e+13 -2.7328e+08 1796.87 -4.69634e+13 7.70913e+07 -1050.31 3.72944e+13 3.94984e+07 14333.8 PRESSAVG: 193100 3.34269e+13 -2.73278e+08 1903.13 -4.69634e+13 7.70914e+07 -1499.03 3.72944e+13 3.94991e+07 14112.2 GPRESSAVG: 193100 3.34269e+13 -2.73278e+08 1905.6 -4.69634e+13 7.70914e+07 -1495.94 3.72944e+13 3.94991e+07 14109 ENERGY: 193100 7223.5976 13032.2326 5793.4754 95.1971 -31489.2259 99999999.9999 0.0000 0.0000 8575.7596 99999999.9999 306.1954 99999999.9999 99999999.9999 302.2543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193150 3.34269e+13 -2.73279e+08 2287.64 -4.69634e+13 7.70915e+07 -1062.26 3.72944e+13 3.95003e+07 14868.3 GPRESSURE: 193150 3.34269e+13 -2.73279e+08 2231.87 -4.69634e+13 7.70915e+07 -1122.23 3.72944e+13 3.95002e+07 14855 PRESSAVG: 193150 3.34269e+13 -2.73279e+08 1932.2 -4.69634e+13 7.70913e+07 -1222.6 3.72944e+13 3.94994e+07 14228.9 GPRESSAVG: 193150 3.34269e+13 -2.73279e+08 1927.06 -4.69634e+13 7.70913e+07 -1228.02 3.72944e+13 3.94994e+07 14226.1 ENERGY: 193150 7170.5769 13094.3492 5787.3773 88.1859 -31485.6742 99999999.9999 0.0000 0.0000 8453.9825 99999999.9999 301.8474 99999999.9999 99999999.9999 302.3982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193200 3.34269e+13 -2.73279e+08 2447.12 -4.69634e+13 7.70916e+07 -1823.82 3.72944e+13 3.94989e+07 13295.2 GPRESSURE: 193200 3.34269e+13 -2.73278e+08 2428.43 -4.69634e+13 7.70915e+07 -1863.31 3.72944e+13 3.9499e+07 13303.1 PRESSAVG: 193200 3.34269e+13 -2.73279e+08 2024.55 -4.69634e+13 7.70913e+07 -1428.97 3.72944e+13 3.9499e+07 14348.4 GPRESSAVG: 193200 3.34269e+13 -2.73279e+08 2030.85 -4.69634e+13 7.70913e+07 -1428.07 3.72944e+13 3.9499e+07 14345.8 ENERGY: 193200 7161.4208 13033.0094 5838.4768 92.1858 -31480.2804 99999999.9999 0.0000 0.0000 8430.2800 99999999.9999 301.0011 99999999.9999 99999999.9999 300.2814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193250 3.34269e+13 -2.73279e+08 2009.68 -4.69634e+13 7.70915e+07 -719.936 3.72944e+13 3.9499e+07 15030.7 GPRESSURE: 193250 3.34269e+13 -2.73279e+08 2047.87 -4.69634e+13 7.70915e+07 -684.197 3.72944e+13 3.94991e+07 15036.6 PRESSAVG: 193250 3.34269e+13 -2.73279e+08 1813.15 -4.69634e+13 7.70917e+07 -1287.76 3.72944e+13 3.95e+07 13973.4 GPRESSAVG: 193250 3.34269e+13 -2.73279e+08 1805.84 -4.69634e+13 7.70917e+07 -1286.98 3.72944e+13 3.95e+07 13967.8 ENERGY: 193250 7185.1037 13048.1640 5842.1215 101.2234 -31463.2514 99999999.9999 0.0000 0.0000 8394.0391 99999999.9999 299.7072 99999999.9999 99999999.9999 300.6806 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193300 3.34269e+13 -2.73279e+08 2038.21 -4.69634e+13 7.70914e+07 -1578.53 3.72944e+13 3.94983e+07 15014.3 GPRESSURE: 193300 3.34269e+13 -2.73279e+08 2098.14 -4.69634e+13 7.70914e+07 -1580.2 3.72944e+13 3.94983e+07 15040.9 PRESSAVG: 193300 3.34269e+13 -2.73279e+08 1898.56 -4.69634e+13 7.70914e+07 -1396.34 3.72944e+13 3.9499e+07 14227.7 GPRESSAVG: 193300 3.34269e+13 -2.73279e+08 1894.9 -4.69634e+13 7.70914e+07 -1400.51 3.72944e+13 3.9499e+07 14222.3 ENERGY: 193300 7164.4215 13209.1188 5804.0713 99.2068 -31486.5944 99999999.9999 0.0000 0.0000 8356.3353 99999999.9999 298.3609 99999999.9999 99999999.9999 301.6638 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193350 3.34269e+13 -2.73279e+08 2518.39 -4.69634e+13 7.70922e+07 -851.562 3.72944e+13 3.94973e+07 14075.3 GPRESSURE: 193350 3.34269e+13 -2.73279e+08 2520.77 -4.69634e+13 7.70921e+07 -842.2 3.72944e+13 3.94972e+07 14163.3 PRESSAVG: 193350 3.34269e+13 -2.73278e+08 2010.71 -4.69634e+13 7.70916e+07 -1440.85 3.72944e+13 3.94993e+07 14287.6 GPRESSAVG: 193350 3.34269e+13 -2.73278e+08 2017.04 -4.69634e+13 7.70915e+07 -1434.09 3.72944e+13 3.94993e+07 14287.4 ENERGY: 193350 7174.4276 13082.9939 5840.3970 92.5287 -31484.7931 99999999.9999 0.0000 0.0000 8378.0994 99999999.9999 299.1380 99999999.9999 99999999.9999 300.4643 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193400 3.34269e+13 -2.73279e+08 2106.48 -4.69634e+13 7.70909e+07 -1224.41 3.72944e+13 3.94997e+07 14500 GPRESSURE: 193400 3.34269e+13 -2.73279e+08 2170.52 -4.69634e+13 7.70909e+07 -1261.44 3.72944e+13 3.94998e+07 14437.4 PRESSAVG: 193400 3.34269e+13 -2.73278e+08 1581.42 -4.69634e+13 7.70917e+07 -960.201 3.72944e+13 3.94988e+07 14414.3 GPRESSAVG: 193400 3.34269e+13 -2.73278e+08 1580.84 -4.69634e+13 7.70917e+07 -962.818 3.72944e+13 3.94988e+07 14408.7 ENERGY: 193400 7203.7904 13072.3058 5838.0139 92.8961 -31490.2000 99999999.9999 0.0000 0.0000 8371.9211 99999999.9999 298.9174 99999999.9999 99999999.9999 300.8863 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193450 3.34269e+13 -2.73279e+08 2058.48 -4.69634e+13 7.70911e+07 -1608.1 3.72944e+13 3.94984e+07 14404 GPRESSURE: 193450 3.34269e+13 -2.73279e+08 2114.65 -4.69634e+13 7.70911e+07 -1574.76 3.72944e+13 3.94983e+07 14411.6 PRESSAVG: 193450 3.34269e+13 -2.73279e+08 2208 -4.69634e+13 7.70915e+07 -1215.19 3.72944e+13 3.94996e+07 14228.5 GPRESSAVG: 193450 3.34269e+13 -2.73279e+08 2205.2 -4.69634e+13 7.70915e+07 -1214.94 3.72944e+13 3.94996e+07 14228.9 ENERGY: 193450 7247.5534 13028.0260 5849.6990 78.0803 -31434.0113 99999999.9999 0.0000 0.0000 8272.1713 99999999.9999 295.3559 99999999.9999 99999999.9999 299.4379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193500 3.34269e+13 -2.73279e+08 1474.01 -4.69634e+13 7.7091e+07 -1527.25 3.72944e+13 3.95002e+07 14686.1 GPRESSURE: 193500 3.34269e+13 -2.73279e+08 1484.65 -4.69634e+13 7.7091e+07 -1577.33 3.72944e+13 3.95002e+07 14652.3 PRESSAVG: 193500 3.34269e+13 -2.73279e+08 1725.28 -4.69634e+13 7.70917e+07 -1498.48 3.72944e+13 3.94994e+07 14060.4 GPRESSAVG: 193500 3.34269e+13 -2.73279e+08 1730.72 -4.69634e+13 7.70916e+07 -1505.26 3.72944e+13 3.94994e+07 14052.2 TIMING: 193500 CPU: 6497.83, 0.0344879/step Wall: 6497.83, 0.0344879/step, 0.550848 hours remaining, 71682 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 193500 7213.7165 13004.1281 5839.1506 87.1473 -31482.6100 99999999.9999 0.0000 0.0000 8493.6368 99999999.9999 303.2633 99999999.9999 99999999.9999 300.6012 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193550 3.34269e+13 -2.73278e+08 1282.2 -4.69634e+13 7.70919e+07 -1629.36 3.72944e+13 3.95009e+07 14197.5 GPRESSURE: 193550 3.34269e+13 -2.73278e+08 1331.45 -4.69634e+13 7.70919e+07 -1623.79 3.72944e+13 3.9501e+07 14166.5 PRESSAVG: 193550 3.34269e+13 -2.73279e+08 1798.79 -4.69634e+13 7.70916e+07 -1228.16 3.72944e+13 3.94996e+07 14460.6 GPRESSAVG: 193550 3.34269e+13 -2.73279e+08 1794.38 -4.69634e+13 7.70916e+07 -1229.08 3.72944e+13 3.94996e+07 14458 ENERGY: 193550 7216.5131 13112.1282 5830.1298 96.5869 -31491.8263 99999999.9999 0.0000 0.0000 8363.9155 99999999.9999 298.6316 99999999.9999 99999999.9999 300.9178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193600 3.34269e+13 -2.73278e+08 2407.12 -4.69634e+13 7.70918e+07 -1501.02 3.72944e+13 3.95002e+07 13095 GPRESSURE: 193600 3.34269e+13 -2.73278e+08 2500.2 -4.69634e+13 7.70918e+07 -1546.78 3.72944e+13 3.95001e+07 13073.6 PRESSAVG: 193600 3.34269e+13 -2.73279e+08 1859.34 -4.69634e+13 7.70913e+07 -1469.77 3.72944e+13 3.94994e+07 14307.7 GPRESSAVG: 193600 3.34269e+13 -2.73279e+08 1859.88 -4.69634e+13 7.70913e+07 -1468.85 3.72944e+13 3.94994e+07 14304.1 ENERGY: 193600 7216.2235 13128.9067 5777.3463 93.7201 -31486.3062 99999999.9999 0.0000 0.0000 8422.4181 99999999.9999 300.7204 99999999.9999 99999999.9999 301.7678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193650 3.34269e+13 -2.73277e+08 1674.88 -4.69634e+13 7.70913e+07 -945.586 3.72944e+13 3.95009e+07 13653.9 GPRESSURE: 193650 3.34269e+13 -2.73277e+08 1671.78 -4.69634e+13 7.70912e+07 -864.462 3.72944e+13 3.95009e+07 13637.5 PRESSAVG: 193650 3.34269e+13 -2.73278e+08 1988.29 -4.69634e+13 7.70918e+07 -1492.22 3.72944e+13 3.94998e+07 14259.6 GPRESSAVG: 193650 3.34269e+13 -2.73278e+08 1990.2 -4.69634e+13 7.70917e+07 -1489.56 3.72944e+13 3.94998e+07 14254.6 ENERGY: 193650 7157.8458 13073.2408 5856.0345 90.3904 -31492.5904 99999999.9999 0.0000 0.0000 8362.4619 99999999.9999 298.5797 99999999.9999 99999999.9999 300.8807 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193700 3.34269e+13 -2.73279e+08 1888.26 -4.69634e+13 7.70911e+07 -1063.17 3.72944e+13 3.95002e+07 14460.8 GPRESSURE: 193700 3.34269e+13 -2.73279e+08 1909.28 -4.69634e+13 7.70911e+07 -1070.08 3.72944e+13 3.95003e+07 14498.1 PRESSAVG: 193700 3.34269e+13 -2.73279e+08 1956.08 -4.69634e+13 7.70916e+07 -1082.04 3.72944e+13 3.94994e+07 14515.6 GPRESSAVG: 193700 3.34269e+13 -2.73279e+08 1949.38 -4.69634e+13 7.70916e+07 -1083.73 3.72944e+13 3.94994e+07 14511 ENERGY: 193700 7173.5595 13067.1894 5809.8938 79.1158 -31463.3917 99999999.9999 0.0000 0.0000 8426.9739 99999999.9999 300.8831 99999999.9999 99999999.9999 301.2988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193750 3.34269e+13 -2.73279e+08 2051.03 -4.69634e+13 7.70919e+07 -755.366 3.72944e+13 3.94981e+07 13473.6 GPRESSURE: 193750 3.34269e+13 -2.73279e+08 2112.75 -4.69634e+13 7.7092e+07 -801.077 3.72944e+13 3.94981e+07 13510.5 PRESSAVG: 193750 3.34269e+13 -2.73279e+08 1999.12 -4.69634e+13 7.70911e+07 -1361.69 3.72944e+13 3.94993e+07 13867.8 GPRESSAVG: 193750 3.34269e+13 -2.73279e+08 2004.02 -4.69634e+13 7.70911e+07 -1360.16 3.72944e+13 3.94993e+07 13869.3 ENERGY: 193750 7185.4251 13000.7998 5817.5225 90.6357 -31474.5446 99999999.9999 0.0000 0.0000 8411.6533 99999999.9999 300.3361 99999999.9999 99999999.9999 300.8446 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193800 3.34269e+13 -2.73279e+08 2824.82 -4.69634e+13 7.70916e+07 -1211.03 3.72944e+13 3.94989e+07 15484.6 GPRESSURE: 193800 3.34269e+13 -2.73279e+08 2867.16 -4.69634e+13 7.70915e+07 -1187.81 3.72944e+13 3.9499e+07 15479.5 PRESSAVG: 193800 3.34269e+13 -2.73279e+08 1848.87 -4.69634e+13 7.70917e+07 -831.629 3.72944e+13 3.94993e+07 14146.4 GPRESSAVG: 193800 3.34269e+13 -2.73279e+08 1845.4 -4.69634e+13 7.70917e+07 -836.741 3.72944e+13 3.94993e+07 14141 ENERGY: 193800 7143.7921 13113.0656 5802.1897 86.2853 -31458.2219 99999999.9999 0.0000 0.0000 8389.2265 99999999.9999 299.5353 99999999.9999 99999999.9999 299.0658 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193850 3.34269e+13 -2.73279e+08 1305.91 -4.69634e+13 7.70916e+07 -1419.62 3.72944e+13 3.94984e+07 14703.1 GPRESSURE: 193850 3.34269e+13 -2.73279e+08 1347.37 -4.69634e+13 7.70916e+07 -1355.04 3.72944e+13 3.94984e+07 14702.7 PRESSAVG: 193850 3.34269e+13 -2.73279e+08 2010.61 -4.69634e+13 7.70915e+07 -1370.76 3.72944e+13 3.9499e+07 14411.1 GPRESSAVG: 193850 3.34269e+13 -2.73279e+08 2012.76 -4.69634e+13 7.70915e+07 -1363.74 3.72944e+13 3.9499e+07 14403.6 ENERGY: 193850 7251.7673 13014.7812 5826.6066 91.1656 -31438.1313 99999999.9999 0.0000 0.0000 8455.2132 99999999.9999 301.8914 99999999.9999 99999999.9999 300.4256 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193900 3.34269e+13 -2.73279e+08 1872.43 -4.69634e+13 7.70922e+07 -1218 3.72944e+13 3.95002e+07 14903 GPRESSURE: 193900 3.34269e+13 -2.73279e+08 1949.97 -4.69634e+13 7.70923e+07 -1235.73 3.72944e+13 3.95003e+07 14920.5 PRESSAVG: 193900 3.34269e+13 -2.73278e+08 1629.44 -4.69634e+13 7.70912e+07 -1309.98 3.72944e+13 3.95e+07 14546.9 GPRESSAVG: 193900 3.34269e+13 -2.73278e+08 1631.5 -4.69634e+13 7.70912e+07 -1316.29 3.72944e+13 3.95e+07 14547.6 ENERGY: 193900 7179.6700 12993.3587 5857.2698 85.2447 -31454.2905 99999999.9999 0.0000 0.0000 8431.7602 99999999.9999 301.0540 99999999.9999 99999999.9999 300.3077 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 193950 3.34269e+13 -2.73279e+08 1640.77 -4.69634e+13 7.70908e+07 -767.385 3.72944e+13 3.94977e+07 14040.6 GPRESSURE: 193950 3.34269e+13 -2.73279e+08 1652.39 -4.69634e+13 7.70907e+07 -732.29 3.72944e+13 3.94978e+07 14048.2 PRESSAVG: 193950 3.34269e+13 -2.73279e+08 1596.24 -4.69634e+13 7.70915e+07 -1286.44 3.72944e+13 3.94993e+07 14412.5 GPRESSAVG: 193950 3.34269e+13 -2.73279e+08 1597.86 -4.69634e+13 7.70915e+07 -1282.35 3.72944e+13 3.94993e+07 14409.2 ENERGY: 193950 7166.2259 13070.4705 5851.8218 103.2239 -31471.2119 99999999.9999 0.0000 0.0000 8423.8245 99999999.9999 300.7706 99999999.9999 99999999.9999 299.3004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194000 3.34269e+13 -2.7328e+08 2387.1 -4.69634e+13 7.70913e+07 -1189.67 3.72944e+13 3.94987e+07 14655.9 GPRESSURE: 194000 3.34269e+13 -2.73279e+08 2392.23 -4.69634e+13 7.70913e+07 -1153.25 3.72944e+13 3.94987e+07 14591.4 PRESSAVG: 194000 3.34269e+13 -2.73279e+08 2038.81 -4.69634e+13 7.7091e+07 -1119.9 3.72944e+13 3.9499e+07 14283 GPRESSAVG: 194000 3.34269e+13 -2.73279e+08 2036.35 -4.69634e+13 7.7091e+07 -1121.68 3.72944e+13 3.9499e+07 14277.5 TIMING: 194000 CPU: 6514.56, 0.0334728/step Wall: 6514.56, 0.0334728/step, 0.529985 hours remaining, 71706 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194000 7204.7447 12975.7106 5838.6914 107.0255 -31480.5925 99999999.9999 0.0000 0.0000 8352.2924 99999999.9999 298.2166 99999999.9999 99999999.9999 298.6739 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 PRESSURE: 194050 3.34269e+13 -2.73278e+08 1778.19 -4.69634e+13 7.7091e+07 -1578.66 3.72944e+13 3.95007e+07 14465.3 GPRESSURE: 194050 3.34269e+13 -2.73278e+08 1815.82 -4.69634e+13 7.70911e+07 -1575.49 3.72944e+13 3.95006e+07 14508 PRESSAVG: 194050 3.34269e+13 -2.73279e+08 1944.08 -4.69634e+13 7.70918e+07 -1391.31 3.72944e+13 3.95e+07 14332.1 GPRESSAVG: 194050 3.34269e+13 -2.73279e+08 1942.65 -4.69634e+13 7.70918e+07 -1389.63 3.72944e+13 3.95e+07 14327.3 ENERGY: 194050 7201.4168 12957.0125 5818.0883 87.3149 -31483.4169 99999999.9999 0.0000 0.0000 8445.1223 99999999.9999 301.5311 99999999.9999 99999999.9999 297.8198 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194100 3.34269e+13 -2.73279e+08 1316.59 -4.69634e+13 7.70912e+07 -1125.92 3.72944e+13 3.94998e+07 13303.5 GPRESSURE: 194100 3.34269e+13 -2.73279e+08 1274.24 -4.69634e+13 7.70912e+07 -1065.57 3.72944e+13 3.94997e+07 13319.5 PRESSAVG: 194100 3.34269e+13 -2.73279e+08 1804.93 -4.69634e+13 7.70915e+07 -1068.86 3.72944e+13 3.94996e+07 14034.8 GPRESSAVG: 194100 3.34269e+13 -2.73279e+08 1806.77 -4.69634e+13 7.70915e+07 -1069.55 3.72944e+13 3.94996e+07 14032.7 ENERGY: 194100 7192.6992 13003.2840 5877.9747 93.0338 -31489.9918 99999999.9999 0.0000 0.0000 8325.3822 99999999.9999 297.2558 99999999.9999 99999999.9999 297.7731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194150 3.34269e+13 -2.73279e+08 1981.92 -4.69634e+13 7.70928e+07 -493.098 3.72944e+13 3.95006e+07 14428.2 GPRESSURE: 194150 3.34269e+13 -2.73279e+08 2026.73 -4.69634e+13 7.70929e+07 -466.846 3.72944e+13 3.95006e+07 14394.2 PRESSAVG: 194150 3.34269e+13 -2.73279e+08 2007.28 -4.69634e+13 7.70919e+07 -1027.42 3.72944e+13 3.94992e+07 14349 GPRESSAVG: 194150 3.34269e+13 -2.73279e+08 1999.64 -4.69634e+13 7.70919e+07 -1027.74 3.72944e+13 3.94993e+07 14343.6 ENERGY: 194150 7206.0642 13008.7176 5820.6702 95.1110 -31490.8798 99999999.9999 0.0000 0.0000 8373.2649 99999999.9999 298.9654 99999999.9999 99999999.9999 297.6810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194200 3.34269e+13 -2.73279e+08 2317.65 -4.69634e+13 7.70914e+07 -1253.16 3.72944e+13 3.95001e+07 14605.4 GPRESSURE: 194200 3.34269e+13 -2.73279e+08 2349.09 -4.69634e+13 7.70914e+07 -1312.05 3.72944e+13 3.95002e+07 14578.2 PRESSAVG: 194200 3.34269e+13 -2.73279e+08 1715.04 -4.69634e+13 7.70917e+07 -1404.46 3.72944e+13 3.94995e+07 14256.8 GPRESSAVG: 194200 3.34269e+13 -2.73279e+08 1721.97 -4.69634e+13 7.70917e+07 -1405.97 3.72944e+13 3.94995e+07 14253.4 ENERGY: 194200 7244.4388 12960.1402 5809.8450 101.4965 -31462.8668 99999999.9999 0.0000 0.0000 8329.5923 99999999.9999 297.4061 99999999.9999 99999999.9999 298.7172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194250 3.34269e+13 -2.73279e+08 1621.51 -4.69634e+13 7.7091e+07 -841.908 3.72944e+13 3.94989e+07 14095.7 GPRESSURE: 194250 3.34269e+13 -2.73279e+08 1574.07 -4.69634e+13 7.7091e+07 -896.38 3.72944e+13 3.9499e+07 14070.9 PRESSAVG: 194250 3.34269e+13 -2.73279e+08 1955.14 -4.69634e+13 7.70914e+07 -1349.45 3.72944e+13 3.94997e+07 14550.1 GPRESSAVG: 194250 3.34269e+13 -2.73279e+08 1953.13 -4.69634e+13 7.70914e+07 -1352.21 3.72944e+13 3.94997e+07 14548.6 ENERGY: 194250 7197.7774 13023.4497 5864.8110 79.0526 -31467.9949 99999999.9999 0.0000 0.0000 8263.0486 99999999.9999 295.0302 99999999.9999 99999999.9999 297.5141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194300 3.34269e+13 -2.73279e+08 1821.8 -4.69634e+13 7.70916e+07 -1274.57 3.72944e+13 3.94989e+07 14607.8 GPRESSURE: 194300 3.34269e+13 -2.73279e+08 1781.68 -4.69634e+13 7.70916e+07 -1241.12 3.72944e+13 3.9499e+07 14614.9 PRESSAVG: 194300 3.34269e+13 -2.73279e+08 2185.28 -4.69634e+13 7.70917e+07 -1070.37 3.72944e+13 3.94988e+07 14279.7 GPRESSAVG: 194300 3.34269e+13 -2.73279e+08 2183.01 -4.69634e+13 7.70917e+07 -1069.12 3.72944e+13 3.94988e+07 14278.6 ENERGY: 194300 7179.3294 13001.8439 5798.3133 92.7592 -31474.8787 99999999.9999 0.0000 0.0000 8352.8189 99999999.9999 298.2354 99999999.9999 99999999.9999 296.3538 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194350 3.34269e+13 -2.73279e+08 1730.92 -4.69634e+13 7.70913e+07 -1666 3.72944e+13 3.94999e+07 14531.5 GPRESSURE: 194350 3.34269e+13 -2.73279e+08 1707.4 -4.69634e+13 7.70913e+07 -1679.52 3.72944e+13 3.94999e+07 14463.8 PRESSAVG: 194350 3.34269e+13 -2.73279e+08 1884.82 -4.69634e+13 7.70918e+07 -969.187 3.72944e+13 3.94997e+07 14620.7 GPRESSAVG: 194350 3.34269e+13 -2.73279e+08 1884.25 -4.69634e+13 7.70918e+07 -964.961 3.72944e+13 3.94997e+07 14617 ENERGY: 194350 7183.1469 13017.0323 5789.4271 92.4988 -31448.7594 99999999.9999 0.0000 0.0000 8310.6219 99999999.9999 296.7288 99999999.9999 99999999.9999 297.4480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194400 3.34269e+13 -2.73279e+08 2077.17 -4.69634e+13 7.70928e+07 -2077.95 3.72944e+13 3.94996e+07 13053.7 GPRESSURE: 194400 3.34269e+13 -2.73279e+08 2126.02 -4.69634e+13 7.70928e+07 -2132.8 3.72944e+13 3.94997e+07 13005.5 PRESSAVG: 194400 3.34269e+13 -2.73279e+08 1903.44 -4.69634e+13 7.70918e+07 -1457.38 3.72944e+13 3.94995e+07 14096.2 GPRESSAVG: 194400 3.34269e+13 -2.73279e+08 1902.56 -4.69634e+13 7.70918e+07 -1459.31 3.72944e+13 3.94995e+07 14087.9 ENERGY: 194400 7132.4914 12995.6595 5794.7759 89.1820 -31512.3748 99999999.9999 0.0000 0.0000 8331.4148 99999999.9999 297.4712 99999999.9999 99999999.9999 297.7272 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194450 3.34269e+13 -2.73278e+08 1820.17 -4.69634e+13 7.70912e+07 -990.741 3.72944e+13 3.95007e+07 14354.9 GPRESSURE: 194450 3.34269e+13 -2.73278e+08 1795.61 -4.69634e+13 7.70912e+07 -985.427 3.72944e+13 3.95007e+07 14337 PRESSAVG: 194450 3.34269e+13 -2.73279e+08 2143.37 -4.69634e+13 7.70913e+07 -1406.54 3.72944e+13 3.94994e+07 14443.5 GPRESSAVG: 194450 3.34269e+13 -2.73279e+08 2143.68 -4.69634e+13 7.70913e+07 -1404.33 3.72944e+13 3.94994e+07 14441.1 ENERGY: 194450 7182.3781 13014.8409 5826.7235 85.8511 -31503.9080 99999999.9999 0.0000 0.0000 8307.8487 99999999.9999 296.6297 99999999.9999 99999999.9999 296.7280 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194500 3.34269e+13 -2.7328e+08 2038.46 -4.69634e+13 7.70922e+07 -972.854 3.72944e+13 3.94991e+07 13396.3 GPRESSURE: 194500 3.34269e+13 -2.7328e+08 2060.61 -4.69634e+13 7.70922e+07 -1026.79 3.72944e+13 3.9499e+07 13447.2 PRESSAVG: 194500 3.34269e+13 -2.73279e+08 1924.1 -4.69634e+13 7.70914e+07 -790.109 3.72944e+13 3.94991e+07 14164.5 GPRESSAVG: 194500 3.34269e+13 -2.73279e+08 1926.89 -4.69634e+13 7.70914e+07 -791.561 3.72944e+13 3.94991e+07 14165.1 TIMING: 194500 CPU: 6531.26, 0.0333961/step Wall: 6531.26, 0.0333961/step, 0.524133 hours remaining, 71647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194500 7219.2174 12996.4565 5835.6028 102.3707 -31471.4605 99999999.9999 0.0000 0.0000 8359.1624 99999999.9999 298.4619 99999999.9999 99999999.9999 298.1627 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194550 3.34269e+13 -2.73278e+08 1366.94 -4.69634e+13 7.70919e+07 -1385.09 3.72944e+13 3.94978e+07 14898.6 GPRESSURE: 194550 3.34269e+13 -2.73278e+08 1476.59 -4.69634e+13 7.70919e+07 -1413.94 3.72944e+13 3.94978e+07 14902.6 PRESSAVG: 194550 3.34269e+13 -2.73279e+08 1623.28 -4.69634e+13 7.70917e+07 -1407.37 3.72944e+13 3.94994e+07 14421.1 GPRESSAVG: 194550 3.34269e+13 -2.73279e+08 1622.3 -4.69634e+13 7.70917e+07 -1409.33 3.72944e+13 3.94994e+07 14413.4 ENERGY: 194550 7206.6972 13011.8302 5804.1735 94.2778 -31495.1441 99999999.9999 0.0000 0.0000 8334.6230 99999999.9999 297.5857 99999999.9999 99999999.9999 298.6563 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194600 3.34269e+13 -2.73279e+08 1830.91 -4.69634e+13 7.70918e+07 -1620.76 3.72944e+13 3.95012e+07 13666.4 GPRESSURE: 194600 3.34269e+13 -2.73279e+08 1901.83 -4.69634e+13 7.70917e+07 -1595.59 3.72944e+13 3.95011e+07 13658.5 PRESSAVG: 194600 3.34269e+13 -2.73278e+08 2136.75 -4.69634e+13 7.70913e+07 -1016.94 3.72944e+13 3.94997e+07 14365.5 GPRESSAVG: 194600 3.34269e+13 -2.73278e+08 2139.62 -4.69634e+13 7.70913e+07 -1016.25 3.72944e+13 3.94997e+07 14361.3 ENERGY: 194600 7191.2245 13114.3054 5823.4094 90.4600 -31510.2606 99999999.9999 0.0000 0.0000 8410.0521 99999999.9999 300.2789 99999999.9999 99999999.9999 299.4405 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194650 3.34269e+13 -2.73278e+08 1981.56 -4.69634e+13 7.70912e+07 -1342.72 3.72944e+13 3.94991e+07 14185.6 GPRESSURE: 194650 3.34269e+13 -2.73278e+08 1943.37 -4.69634e+13 7.70912e+07 -1359.33 3.72944e+13 3.94991e+07 14113.9 PRESSAVG: 194650 3.34269e+13 -2.73278e+08 1767.07 -4.69634e+13 7.70914e+07 -1616.68 3.72944e+13 3.94993e+07 14287.2 GPRESSAVG: 194650 3.34269e+13 -2.73278e+08 1764.73 -4.69634e+13 7.70914e+07 -1614.95 3.72944e+13 3.94993e+07 14283 ENERGY: 194650 7191.1292 13085.4671 5802.5471 91.1421 -31452.9711 99999999.9999 0.0000 0.0000 8448.0680 99999999.9999 301.6362 99999999.9999 99999999.9999 300.9583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194700 3.34269e+13 -2.73279e+08 1873.1 -4.69634e+13 7.70912e+07 -1454.44 3.72944e+13 3.94994e+07 14394.9 GPRESSURE: 194700 3.34269e+13 -2.73279e+08 1945.07 -4.69634e+13 7.70912e+07 -1398.98 3.72944e+13 3.94994e+07 14394.9 PRESSAVG: 194700 3.34269e+13 -2.73278e+08 2078.04 -4.69634e+13 7.70916e+07 -1093.58 3.72944e+13 3.94995e+07 14271.7 GPRESSAVG: 194700 3.34269e+13 -2.73278e+08 2081.73 -4.69634e+13 7.70916e+07 -1094.67 3.72944e+13 3.94995e+07 14269.5 ENERGY: 194700 7212.0940 13013.7376 5834.5645 103.9126 -31452.2922 99999999.9999 0.0000 0.0000 8373.3737 99999999.9999 298.9693 99999999.9999 99999999.9999 299.2260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194750 3.34269e+13 -2.73279e+08 549.628 -4.69634e+13 7.70915e+07 -1295.65 3.72944e+13 3.95004e+07 13905.6 GPRESSURE: 194750 3.34269e+13 -2.73279e+08 608.014 -4.69634e+13 7.70915e+07 -1296.18 3.72944e+13 3.95004e+07 13910.2 PRESSAVG: 194750 3.34269e+13 -2.73279e+08 1533.36 -4.69634e+13 7.70915e+07 -1334.41 3.72944e+13 3.94994e+07 14178 GPRESSAVG: 194750 3.34269e+13 -2.73279e+08 1536.39 -4.69634e+13 7.70915e+07 -1329.52 3.72944e+13 3.94994e+07 14171.9 ENERGY: 194750 7191.6278 12984.0583 5869.8811 88.3217 -31471.6625 99999999.9999 0.0000 0.0000 8425.9218 99999999.9999 300.8455 99999999.9999 99999999.9999 300.6948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194800 3.34269e+13 -2.73279e+08 2065.22 -4.69634e+13 7.70913e+07 -1452.03 3.72944e+13 3.9499e+07 13661.7 GPRESSURE: 194800 3.34269e+13 -2.73279e+08 2076.32 -4.69634e+13 7.70913e+07 -1485.43 3.72944e+13 3.94989e+07 13665.7 PRESSAVG: 194800 3.34269e+13 -2.73279e+08 1841.09 -4.69634e+13 7.70915e+07 -1166.53 3.72944e+13 3.94992e+07 14451.8 GPRESSAVG: 194800 3.34269e+13 -2.73279e+08 1838.57 -4.69634e+13 7.70915e+07 -1167.91 3.72944e+13 3.94992e+07 14448 ENERGY: 194800 7206.1355 13072.3687 5865.5439 92.5142 -31482.5390 99999999.9999 0.0000 0.0000 8348.1287 99999999.9999 298.0679 99999999.9999 99999999.9999 298.6753 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194850 3.34269e+13 -2.73277e+08 2203.62 -4.69634e+13 7.70919e+07 -1542.49 3.72944e+13 3.94984e+07 14424.8 GPRESSURE: 194850 3.34269e+13 -2.73278e+08 2261.57 -4.69634e+13 7.7092e+07 -1534.42 3.72944e+13 3.94984e+07 14400 PRESSAVG: 194850 3.34269e+13 -2.73278e+08 2212.52 -4.69634e+13 7.70915e+07 -1375.35 3.72944e+13 3.94993e+07 14164 GPRESSAVG: 194850 3.34269e+13 -2.73278e+08 2213.52 -4.69634e+13 7.70915e+07 -1376.23 3.72944e+13 3.94993e+07 14158 ENERGY: 194850 7202.6165 12972.9677 5883.0787 90.4781 -31471.5447 99999999.9999 0.0000 0.0000 8434.4668 99999999.9999 301.1506 99999999.9999 99999999.9999 299.4102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194900 3.34269e+13 -2.73278e+08 1788.28 -4.69634e+13 7.70925e+07 -804.373 3.72944e+13 3.95004e+07 13907.5 GPRESSURE: 194900 3.34269e+13 -2.73278e+08 1798.92 -4.69634e+13 7.70924e+07 -855.72 3.72944e+13 3.95004e+07 13941.7 PRESSAVG: 194900 3.34269e+13 -2.73279e+08 2023.07 -4.69634e+13 7.70919e+07 -1427.3 3.72944e+13 3.94994e+07 13825.4 GPRESSAVG: 194900 3.34269e+13 -2.73279e+08 2023.96 -4.69634e+13 7.70919e+07 -1425.16 3.72944e+13 3.94994e+07 13822.4 ENERGY: 194900 7223.0809 13091.8712 5884.1012 100.2275 -31493.8755 99999999.9999 0.0000 0.0000 8300.5606 99999999.9999 296.3695 99999999.9999 99999999.9999 298.9961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 194950 3.34269e+13 -2.73278e+08 1806.53 -4.69634e+13 7.7092e+07 -1962.21 3.72944e+13 3.94987e+07 13887.3 GPRESSURE: 194950 3.34269e+13 -2.73278e+08 1802.02 -4.69634e+13 7.70919e+07 -1979.99 3.72944e+13 3.94987e+07 13966.9 PRESSAVG: 194950 3.34269e+13 -2.73279e+08 1671.36 -4.69634e+13 7.70917e+07 -1297.51 3.72944e+13 3.94993e+07 13902.3 GPRESSAVG: 194950 3.34269e+13 -2.73279e+08 1672.33 -4.69634e+13 7.70917e+07 -1300.11 3.72944e+13 3.94994e+07 13902 ENERGY: 194950 7222.5543 13108.2549 5881.0249 90.7358 -31493.5546 99999999.9999 0.0000 0.0000 8350.6448 99999999.9999 298.1578 99999999.9999 99999999.9999 300.8369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195000 3.34269e+13 -2.73277e+08 2571.27 -4.69634e+13 7.7092e+07 -1034.13 3.72944e+13 3.94976e+07 14504.1 GPRESSURE: 195000 3.34269e+13 -2.73277e+08 2548.26 -4.69634e+13 7.70921e+07 -993.564 3.72944e+13 3.94976e+07 14477.8 PRESSAVG: 195000 3.34269e+13 -2.73279e+08 1795.81 -4.69634e+13 7.70915e+07 -1436.22 3.72944e+13 3.9499e+07 14683.6 GPRESSAVG: 195000 3.34269e+13 -2.73279e+08 1794.95 -4.69634e+13 7.70915e+07 -1437.77 3.72944e+13 3.9499e+07 14678.3 TIMING: 195000 CPU: 6548.01, 0.0335006/step Wall: 6548.01, 0.0335006/step, 0.52112 hours remaining, 71766 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 195000 7141.7261 13091.1387 5847.8860 94.7124 -31476.0028 99999999.9999 0.0000 0.0000 8418.6591 99999999.9999 300.5862 99999999.9999 99999999.9999 301.5462 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 PRESSURE: 195050 3.34269e+13 -2.7328e+08 1648.92 -4.69634e+13 7.70911e+07 -494.398 3.72944e+13 3.94989e+07 13916 GPRESSURE: 195050 3.34269e+13 -2.73279e+08 1625.98 -4.69634e+13 7.7091e+07 -540.547 3.72944e+13 3.9499e+07 13999 PRESSAVG: 195050 3.34269e+13 -2.73279e+08 2145.81 -4.69634e+13 7.70916e+07 -1123.75 3.72944e+13 3.94991e+07 14312.1 GPRESSAVG: 195050 3.34269e+13 -2.73279e+08 2147.99 -4.69634e+13 7.70916e+07 -1122.39 3.72944e+13 3.94991e+07 14305.1 ENERGY: 195050 7224.5327 13030.6069 5853.6408 106.2060 -31462.2633 99999999.9999 0.0000 0.0000 8396.0316 99999999.9999 299.7783 99999999.9999 99999999.9999 301.5015 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195100 3.34269e+13 -2.73278e+08 2493.15 -4.69634e+13 7.70912e+07 -923.827 3.72944e+13 3.94998e+07 14520.5 GPRESSURE: 195100 3.34269e+13 -2.73278e+08 2564.68 -4.69634e+13 7.70911e+07 -902.596 3.72944e+13 3.94997e+07 14620.2 PRESSAVG: 195100 3.34269e+13 -2.73278e+08 1844.91 -4.69634e+13 7.70913e+07 -1130.84 3.72944e+13 3.9499e+07 14245.2 GPRESSAVG: 195100 3.34269e+13 -2.73278e+08 1844.17 -4.69634e+13 7.70913e+07 -1131.45 3.72944e+13 3.9499e+07 14245.7 ENERGY: 195100 7210.1907 13116.3272 5862.2809 84.7185 -31464.7008 99999999.9999 0.0000 0.0000 8404.3047 99999999.9999 300.0737 99999999.9999 99999999.9999 301.6425 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195150 3.34269e+13 -2.73279e+08 2244.98 -4.69634e+13 7.70911e+07 -1077.15 3.72944e+13 3.9498e+07 14546.8 GPRESSURE: 195150 3.34269e+13 -2.73279e+08 2181.24 -4.69634e+13 7.7091e+07 -1003.29 3.72944e+13 3.94981e+07 14558 PRESSAVG: 195150 3.34269e+13 -2.73279e+08 2117.59 -4.69634e+13 7.70912e+07 -1074.87 3.72944e+13 3.94991e+07 14538.2 GPRESSAVG: 195150 3.34269e+13 -2.73279e+08 2116.26 -4.69634e+13 7.70911e+07 -1079.66 3.72944e+13 3.94991e+07 14535.5 ENERGY: 195150 7193.8781 13152.3562 5815.6038 89.3365 -31483.2545 99999999.9999 0.0000 0.0000 8374.7999 99999999.9999 299.0202 99999999.9999 99999999.9999 300.4540 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195200 3.34269e+13 -2.73279e+08 1870.29 -4.69634e+13 7.70914e+07 -1546.06 3.72944e+13 3.94994e+07 13800 GPRESSURE: 195200 3.34269e+13 -2.73279e+08 1766.5 -4.69634e+13 7.70914e+07 -1598.26 3.72944e+13 3.94994e+07 13808 PRESSAVG: 195200 3.34269e+13 -2.73278e+08 1645.71 -4.69634e+13 7.70916e+07 -1314.2 3.72944e+13 3.94996e+07 14390.9 GPRESSAVG: 195200 3.34269e+13 -2.73278e+08 1649.27 -4.69634e+13 7.70916e+07 -1306.43 3.72944e+13 3.94996e+07 14386.4 ENERGY: 195200 7216.3811 13067.9389 5838.3082 84.4180 -31470.4251 99999999.9999 0.0000 0.0000 8395.1803 99999999.9999 299.7479 99999999.9999 99999999.9999 300.3801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195250 3.34269e+13 -2.73279e+08 2321.48 -4.69634e+13 7.70918e+07 -1523.15 3.72944e+13 3.95001e+07 14153.2 GPRESSURE: 195250 3.34269e+13 -2.73279e+08 2310.56 -4.69634e+13 7.70918e+07 -1495.81 3.72944e+13 3.95e+07 14163.8 PRESSAVG: 195250 3.34269e+13 -2.73279e+08 1966.52 -4.69634e+13 7.70917e+07 -1527.57 3.72944e+13 3.94995e+07 14290.7 GPRESSAVG: 195250 3.34269e+13 -2.73279e+08 1967.67 -4.69634e+13 7.70917e+07 -1530.29 3.72944e+13 3.94995e+07 14285.9 ENERGY: 195250 7234.3618 13120.2793 5836.0650 94.4570 -31416.9013 99999999.9999 0.0000 0.0000 8355.3897 99999999.9999 298.3272 99999999.9999 99999999.9999 300.2289 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195300 3.34269e+13 -2.73278e+08 2406.77 -4.69634e+13 7.70923e+07 -996.378 3.72944e+13 3.94982e+07 14670.7 GPRESSURE: 195300 3.34269e+13 -2.73278e+08 2372.01 -4.69634e+13 7.70923e+07 -970.284 3.72944e+13 3.94982e+07 14718.3 PRESSAVG: 195300 3.34269e+13 -2.73279e+08 2011.51 -4.69634e+13 7.70915e+07 -1346.09 3.72944e+13 3.94992e+07 14276.2 GPRESSAVG: 195300 3.34269e+13 -2.73279e+08 2010.38 -4.69634e+13 7.70914e+07 -1343.11 3.72944e+13 3.94991e+07 14276.9 ENERGY: 195300 7176.8702 13065.3223 5792.7374 104.2514 -31453.8522 99999999.9999 0.0000 0.0000 8541.0597 99999999.9999 304.9565 99999999.9999 99999999.9999 300.6332 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195350 3.34269e+13 -2.73278e+08 1013.02 -4.69634e+13 7.70919e+07 -799.244 3.72944e+13 3.94994e+07 13477.1 GPRESSURE: 195350 3.34269e+13 -2.73278e+08 1010.72 -4.69634e+13 7.70919e+07 -771.327 3.72944e+13 3.94994e+07 13444.4 PRESSAVG: 195350 3.34269e+13 -2.73279e+08 1859.62 -4.69634e+13 7.7091e+07 -1035.74 3.72944e+13 3.94995e+07 14035.5 GPRESSAVG: 195350 3.34269e+13 -2.73279e+08 1861.84 -4.69634e+13 7.7091e+07 -1039.05 3.72944e+13 3.94995e+07 14030 ENERGY: 195350 7181.2565 13138.1565 5853.8552 93.6888 -31458.4933 99999999.9999 0.0000 0.0000 8473.4948 99999999.9999 302.5441 99999999.9999 99999999.9999 302.6504 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195400 3.34269e+13 -2.73277e+08 1907.83 -4.69634e+13 7.70915e+07 -931.458 3.72944e+13 3.95007e+07 14323.5 GPRESSURE: 195400 3.34269e+13 -2.73277e+08 1846.2 -4.69634e+13 7.70916e+07 -919.601 3.72944e+13 3.95006e+07 14335.6 PRESSAVG: 195400 3.34269e+13 -2.73278e+08 2058.14 -4.69634e+13 7.70912e+07 -1169.85 3.72944e+13 3.94994e+07 14230 GPRESSAVG: 195400 3.34269e+13 -2.73278e+08 2054.74 -4.69634e+13 7.70912e+07 -1166.9 3.72944e+13 3.94994e+07 14226.1 ENERGY: 195400 7206.4308 13102.9219 5882.0185 92.7591 -31452.8095 99999999.9999 0.0000 0.0000 8506.0657 99999999.9999 303.7070 99999999.9999 99999999.9999 301.7929 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195450 3.34269e+13 -2.73279e+08 2022.62 -4.69634e+13 7.70912e+07 -1164.9 3.72944e+13 3.94989e+07 14772.7 GPRESSURE: 195450 3.34269e+13 -2.73279e+08 1997.6 -4.69634e+13 7.70912e+07 -1146.32 3.72944e+13 3.94989e+07 14693.2 PRESSAVG: 195450 3.34269e+13 -2.73279e+08 1771.43 -4.69634e+13 7.70912e+07 -1306.43 3.72944e+13 3.94991e+07 14654.1 GPRESSAVG: 195450 3.34269e+13 -2.73279e+08 1774.11 -4.69634e+13 7.70912e+07 -1307.18 3.72944e+13 3.94991e+07 14651.8 ENERGY: 195450 7221.5133 13090.4336 5830.2298 92.8867 -31463.0043 99999999.9999 0.0000 0.0000 8488.2028 99999999.9999 303.0692 99999999.9999 99999999.9999 301.4429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195500 3.34269e+13 -2.73278e+08 2458.73 -4.69634e+13 7.70909e+07 -910.689 3.72944e+13 3.94992e+07 15068.4 GPRESSURE: 195500 3.34269e+13 -2.73279e+08 2478.77 -4.69634e+13 7.70908e+07 -856.358 3.72944e+13 3.94992e+07 15082.4 PRESSAVG: 195500 3.34269e+13 -2.73279e+08 1938.17 -4.69634e+13 7.70915e+07 -998.806 3.72944e+13 3.94993e+07 14397.8 GPRESSAVG: 195500 3.34269e+13 -2.73279e+08 1937.2 -4.69634e+13 7.70915e+07 -998.533 3.72944e+13 3.94993e+07 14393.8 TIMING: 195500 CPU: 6564.75, 0.0334724/step Wall: 6564.75, 0.0334724/step, 0.516034 hours remaining, 71741 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 195500 7197.4408 13066.3127 5892.8092 92.1383 -31463.7143 99999999.9999 0.0000 0.0000 8400.0982 99999999.9999 299.9235 99999999.9999 99999999.9999 302.7218 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195550 3.34269e+13 -2.73279e+08 2082.51 -4.69634e+13 7.7091e+07 -1030.27 3.72944e+13 3.94988e+07 14157.9 GPRESSURE: 195550 3.34269e+13 -2.73279e+08 2084.23 -4.69634e+13 7.70911e+07 -1010.6 3.72944e+13 3.94988e+07 14196.1 PRESSAVG: 195550 3.34269e+13 -2.73279e+08 1971.8 -4.69634e+13 7.70912e+07 -1282.76 3.72944e+13 3.94995e+07 14634 GPRESSAVG: 195550 3.34269e+13 -2.73279e+08 1971.91 -4.69634e+13 7.70912e+07 -1283.07 3.72944e+13 3.94995e+07 14632.4 ENERGY: 195550 7213.4350 13101.0746 5845.1806 90.7647 -31490.9046 99999999.9999 0.0000 0.0000 8467.2956 99999999.9999 302.3228 99999999.9999 99999999.9999 300.8499 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195600 3.34269e+13 -2.73279e+08 1769.84 -4.69634e+13 7.70916e+07 -1218.69 3.72944e+13 3.94997e+07 14144.5 GPRESSURE: 195600 3.34269e+13 -2.73279e+08 1783.93 -4.69634e+13 7.70917e+07 -1190.11 3.72944e+13 3.94997e+07 14147.7 PRESSAVG: 195600 3.34269e+13 -2.73279e+08 1869.14 -4.69634e+13 7.70915e+07 -1326.24 3.72944e+13 3.94993e+07 14141.5 GPRESSAVG: 195600 3.34269e+13 -2.73279e+08 1870.15 -4.69634e+13 7.70915e+07 -1327.97 3.72944e+13 3.94993e+07 14136.9 ENERGY: 195600 7206.8571 13045.3028 5873.8335 98.9868 -31460.4724 99999999.9999 0.0000 0.0000 8462.1447 99999999.9999 302.1388 99999999.9999 99999999.9999 301.9063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195650 3.34269e+13 -2.73279e+08 2447.3 -4.69634e+13 7.70921e+07 -1099.43 3.72944e+13 3.94993e+07 14086.1 GPRESSURE: 195650 3.34269e+13 -2.73279e+08 2459.96 -4.69634e+13 7.70922e+07 -1134.91 3.72944e+13 3.94993e+07 14060.1 PRESSAVG: 195650 3.34269e+13 -2.73279e+08 1752.16 -4.69634e+13 7.70917e+07 -1019.08 3.72944e+13 3.94992e+07 14102.5 GPRESSAVG: 195650 3.34269e+13 -2.73279e+08 1755.72 -4.69634e+13 7.70917e+07 -1015.75 3.72944e+13 3.94992e+07 14096.7 ENERGY: 195650 7243.6578 13083.9749 5860.0164 95.5432 -31487.4697 99999999.9999 0.0000 0.0000 8418.7873 99999999.9999 300.5908 99999999.9999 99999999.9999 301.2642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195700 3.34269e+13 -2.73279e+08 2639.41 -4.69634e+13 7.70914e+07 -1216.59 3.72944e+13 3.94995e+07 13975.8 GPRESSURE: 195700 3.34269e+13 -2.73279e+08 2697.59 -4.69634e+13 7.70913e+07 -1237.85 3.72944e+13 3.94994e+07 14008.2 PRESSAVG: 195700 3.34269e+13 -2.73279e+08 1971.14 -4.69634e+13 7.70914e+07 -1403.9 3.72944e+13 3.94997e+07 14193.3 GPRESSAVG: 195700 3.34269e+13 -2.73279e+08 1970.59 -4.69634e+13 7.70914e+07 -1407.6 3.72944e+13 3.94997e+07 14191.2 ENERGY: 195700 7215.9510 13048.3679 5866.7648 100.4038 -31496.3623 99999999.9999 0.0000 0.0000 8409.6868 99999999.9999 300.2659 99999999.9999 99999999.9999 301.3552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195750 3.34269e+13 -2.73278e+08 1917.13 -4.69634e+13 7.70915e+07 -1159.1 3.72944e+13 3.95001e+07 14505 GPRESSURE: 195750 3.34269e+13 -2.73278e+08 1898.18 -4.69634e+13 7.70915e+07 -1138.92 3.72944e+13 3.95001e+07 14496.7 PRESSAVG: 195750 3.34269e+13 -2.73278e+08 1772.65 -4.69634e+13 7.70915e+07 -1102.68 3.72944e+13 3.94996e+07 14316.7 GPRESSAVG: 195750 3.34269e+13 -2.73278e+08 1768.1 -4.69634e+13 7.70915e+07 -1101.57 3.72944e+13 3.94996e+07 14309.8 ENERGY: 195750 7204.7493 13116.8164 5837.7195 95.6232 -31480.9745 99999999.9999 0.0000 0.0000 8462.9094 99999999.9999 302.1661 99999999.9999 99999999.9999 301.7049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195800 3.34269e+13 -2.73278e+08 2075.93 -4.69634e+13 7.70919e+07 -1037.7 3.72944e+13 3.94986e+07 14505.2 GPRESSURE: 195800 3.34269e+13 -2.73278e+08 2105.76 -4.69634e+13 7.70919e+07 -1057.39 3.72944e+13 3.94986e+07 14508.2 PRESSAVG: 195800 3.34269e+13 -2.73278e+08 1880.86 -4.69634e+13 7.70917e+07 -1445.84 3.72944e+13 3.94998e+07 14578.2 GPRESSAVG: 195800 3.34269e+13 -2.73278e+08 1883.07 -4.69634e+13 7.70917e+07 -1442.89 3.72944e+13 3.94998e+07 14577 ENERGY: 195800 7209.0708 12964.9340 5849.2484 82.9450 -31448.1513 99999999.9999 0.0000 0.0000 8496.9105 99999999.9999 303.3802 99999999.9999 99999999.9999 302.5743 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195850 3.34269e+13 -2.73278e+08 1349.91 -4.69634e+13 7.70912e+07 -1191.48 3.72944e+13 3.9501e+07 13949.9 GPRESSURE: 195850 3.34269e+13 -2.73278e+08 1397.14 -4.69634e+13 7.70911e+07 -1133.03 3.72944e+13 3.9501e+07 13962.3 PRESSAVG: 195850 3.34269e+13 -2.73279e+08 1836.51 -4.69634e+13 7.70917e+07 -1366.78 3.72944e+13 3.94991e+07 14027.7 GPRESSAVG: 195850 3.34269e+13 -2.73279e+08 1836.07 -4.69634e+13 7.70917e+07 -1370.83 3.72944e+13 3.94991e+07 14026.3 ENERGY: 195850 7208.9779 13012.8605 5903.6271 91.7118 -31456.4291 99999999.9999 0.0000 0.0000 8399.6343 99999999.9999 299.9069 99999999.9999 99999999.9999 300.3357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195900 3.34269e+13 -2.7328e+08 1449.9 -4.69634e+13 7.70923e+07 -1184.96 3.72944e+13 3.94991e+07 13896.3 GPRESSURE: 195900 3.34269e+13 -2.7328e+08 1413.14 -4.69634e+13 7.70923e+07 -1191.49 3.72944e+13 3.9499e+07 13825.4 PRESSAVG: 195900 3.34269e+13 -2.73279e+08 2093.16 -4.69634e+13 7.70912e+07 -1066.52 3.72944e+13 3.94999e+07 14447 GPRESSAVG: 195900 3.34269e+13 -2.73279e+08 2091.9 -4.69634e+13 7.70912e+07 -1060.8 3.72944e+13 3.94999e+07 14438.4 ENERGY: 195900 7190.8136 13086.6464 5858.8073 101.2203 -31477.2641 99999999.9999 0.0000 0.0000 8436.2719 99999999.9999 301.2151 99999999.9999 99999999.9999 299.4830 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 195950 3.34269e+13 -2.73279e+08 2106.28 -4.69634e+13 7.70916e+07 -1214.5 3.72944e+13 3.94998e+07 12910.9 GPRESSURE: 195950 3.34269e+13 -2.73279e+08 2166.54 -4.69634e+13 7.70916e+07 -1205.32 3.72944e+13 3.94998e+07 12936.6 PRESSAVG: 195950 3.34269e+13 -2.73279e+08 1834.45 -4.69634e+13 7.70916e+07 -1435.5 3.72944e+13 3.94992e+07 14343.6 GPRESSAVG: 195950 3.34269e+13 -2.73279e+08 1833.03 -4.69634e+13 7.70916e+07 -1439.59 3.72944e+13 3.94992e+07 14340.4 ENERGY: 195950 7184.7572 13034.1406 5865.2283 84.8034 -31476.1678 99999999.9999 0.0000 0.0000 8456.3699 99999999.9999 301.9327 99999999.9999 99999999.9999 300.2622 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196000 3.34269e+13 -2.73278e+08 1223.02 -4.69634e+13 7.70912e+07 -383.167 3.72944e+13 3.94988e+07 14204.7 GPRESSURE: 196000 3.34269e+13 -2.73278e+08 1211.84 -4.69634e+13 7.70913e+07 -384.053 3.72944e+13 3.94988e+07 14168.8 PRESSAVG: 196000 3.34269e+13 -2.73279e+08 1517.05 -4.69634e+13 7.7091e+07 -1376.05 3.72944e+13 3.94996e+07 13804 GPRESSAVG: 196000 3.34269e+13 -2.73279e+08 1521 -4.69634e+13 7.7091e+07 -1374.05 3.72944e+13 3.94996e+07 13803.9 TIMING: 196000 CPU: 6581.56, 0.0336173/step Wall: 6581.56, 0.0336173/step, 0.513598 hours remaining, 71837 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196000 7178.3319 13007.3262 5859.1481 99.2111 -31497.2759 99999999.9999 0.0000 0.0000 8471.7093 99999999.9999 302.4803 99999999.9999 99999999.9999 301.0490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196050 3.34269e+13 -2.73278e+08 1562.1 -4.69634e+13 7.70912e+07 -925.315 3.72944e+13 3.94996e+07 15004.5 GPRESSURE: 196050 3.34269e+13 -2.73278e+08 1591.77 -4.69634e+13 7.70912e+07 -966.535 3.72944e+13 3.94997e+07 14990.8 PRESSAVG: 196050 3.34269e+13 -2.73279e+08 1694.44 -4.69634e+13 7.70916e+07 -1299.89 3.72944e+13 3.94989e+07 14241.2 GPRESSAVG: 196050 3.34269e+13 -2.73279e+08 1694.22 -4.69634e+13 7.70915e+07 -1298.46 3.72944e+13 3.94989e+07 14236.3 ENERGY: 196050 7177.1867 13050.9158 5831.8279 100.1554 -31464.3621 99999999.9999 0.0000 0.0000 8376.9557 99999999.9999 299.0972 99999999.9999 99999999.9999 301.1113 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196100 3.34269e+13 -2.73278e+08 1684.8 -4.69634e+13 7.70915e+07 -1041.53 3.72944e+13 3.95007e+07 14411.5 GPRESSURE: 196100 3.34269e+13 -2.73278e+08 1709.81 -4.69634e+13 7.70914e+07 -1039.31 3.72944e+13 3.95008e+07 14391 PRESSAVG: 196100 3.34269e+13 -2.73278e+08 2107.35 -4.69634e+13 7.70918e+07 -1345.78 3.72944e+13 3.94994e+07 14472.9 GPRESSAVG: 196100 3.34269e+13 -2.73278e+08 2105.53 -4.69634e+13 7.70918e+07 -1350.57 3.72944e+13 3.94994e+07 14468.5 ENERGY: 196100 7221.4116 13099.2577 5837.0470 89.3986 -31450.2000 99999999.9999 0.0000 0.0000 8352.0221 99999999.9999 298.2069 99999999.9999 99999999.9999 301.0831 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196150 3.34269e+13 -2.73279e+08 2288.14 -4.69634e+13 7.7092e+07 -840.646 3.72944e+13 3.94981e+07 14254.9 GPRESSURE: 196150 3.34269e+13 -2.73279e+08 2339.37 -4.69634e+13 7.70919e+07 -767.492 3.72944e+13 3.94981e+07 14257.2 PRESSAVG: 196150 3.34269e+13 -2.73278e+08 2020.37 -4.69634e+13 7.70916e+07 -1188.16 3.72944e+13 3.94991e+07 13981.9 GPRESSAVG: 196150 3.34269e+13 -2.73278e+08 2024.52 -4.69634e+13 7.70916e+07 -1182.69 3.72944e+13 3.94991e+07 13980.4 ENERGY: 196150 7207.7742 13028.3766 5851.1452 89.4460 -31480.3902 99999999.9999 0.0000 0.0000 8356.0437 99999999.9999 298.3505 99999999.9999 99999999.9999 298.3056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196200 3.34269e+13 -2.73277e+08 1555.7 -4.69634e+13 7.70914e+07 -844.631 3.72944e+13 3.95005e+07 13486 GPRESSURE: 196200 3.34269e+13 -2.73277e+08 1465.05 -4.69634e+13 7.70914e+07 -899.059 3.72944e+13 3.95006e+07 13421.7 PRESSAVG: 196200 3.34269e+13 -2.73279e+08 1864.96 -4.69634e+13 7.70917e+07 -1128.34 3.72944e+13 3.94991e+07 14490 GPRESSAVG: 196200 3.34269e+13 -2.73279e+08 1861.6 -4.69634e+13 7.70917e+07 -1135.04 3.72944e+13 3.94991e+07 14484.4 ENERGY: 196200 7207.7916 13109.7924 5855.6005 88.8313 -31482.5370 99999999.9999 0.0000 0.0000 8338.6511 99999999.9999 297.7295 99999999.9999 99999999.9999 298.5199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196250 3.34269e+13 -2.73278e+08 2280.42 -4.69634e+13 7.70923e+07 -1263.94 3.72944e+13 3.95002e+07 14398.2 GPRESSURE: 196250 3.34269e+13 -2.73278e+08 2269.97 -4.69634e+13 7.70922e+07 -1223.85 3.72944e+13 3.95003e+07 14393.9 PRESSAVG: 196250 3.34269e+13 -2.73278e+08 2159.72 -4.69634e+13 7.70915e+07 -1147.1 3.72944e+13 3.94991e+07 14385 GPRESSAVG: 196250 3.34269e+13 -2.73278e+08 2162.35 -4.69634e+13 7.70915e+07 -1144.61 3.72944e+13 3.94991e+07 14380.7 ENERGY: 196250 7167.5067 13080.6180 5854.3631 99.2766 -31482.4366 99999999.9999 0.0000 0.0000 8388.3305 99999999.9999 299.5033 99999999.9999 99999999.9999 299.8239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196300 3.34269e+13 -2.73279e+08 1955 -4.69634e+13 7.70912e+07 -1125.71 3.72944e+13 3.95014e+07 13884.1 GPRESSURE: 196300 3.34269e+13 -2.73279e+08 1973.74 -4.69634e+13 7.70912e+07 -1148.75 3.72944e+13 3.95014e+07 13896.8 PRESSAVG: 196300 3.34269e+13 -2.73279e+08 1541.5 -4.69634e+13 7.70915e+07 -1427.25 3.72944e+13 3.94998e+07 14210 GPRESSAVG: 196300 3.34269e+13 -2.73279e+08 1542.36 -4.69634e+13 7.70915e+07 -1428.18 3.72944e+13 3.94998e+07 14212.9 ENERGY: 196300 7142.8785 13024.6667 5849.7395 102.6439 -31467.3487 99999999.9999 0.0000 0.0000 8441.2303 99999999.9999 301.3921 99999999.9999 99999999.9999 301.1038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196350 3.34269e+13 -2.73279e+08 1439.73 -4.69634e+13 7.7092e+07 -972.486 3.72944e+13 3.94994e+07 13986.9 GPRESSURE: 196350 3.34269e+13 -2.73279e+08 1452.95 -4.69634e+13 7.7092e+07 -1026.54 3.72944e+13 3.94994e+07 14018.6 PRESSAVG: 196350 3.34269e+13 -2.73278e+08 2098.28 -4.69634e+13 7.70913e+07 -1345.27 3.72944e+13 3.94996e+07 14189.1 GPRESSAVG: 196350 3.34269e+13 -2.73278e+08 2100.65 -4.69634e+13 7.70913e+07 -1347.46 3.72944e+13 3.94996e+07 14186.3 ENERGY: 196350 7177.3541 13135.2472 5819.4191 93.9004 -31465.9497 99999999.9999 0.0000 0.0000 8377.8107 99999999.9999 299.1277 99999999.9999 99999999.9999 300.3791 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6621.02 LOAD: AVG 3.03806 MAX 3.2662 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.995359 LDB: TIME 6621.02 LOAD: AVG 3.03806 MAX 3.09751 PROXIES: TOTAL 471 MAXPE 14 MAXPATCH 8 Refine 0.995359 PRESSURE: 196400 3.34269e+13 -2.73278e+08 1397.41 -4.69634e+13 7.70923e+07 -1177.42 3.72944e+13 3.94999e+07 13746.4 GPRESSURE: 196400 3.34269e+13 -2.73278e+08 1331.46 -4.69634e+13 7.70924e+07 -1186.71 3.72944e+13 3.94999e+07 13658.4 PRESSAVG: 196400 3.34269e+13 -2.73279e+08 1655.54 -4.69634e+13 7.70916e+07 -1036.44 3.72944e+13 3.94995e+07 14683.2 GPRESSAVG: 196400 3.34269e+13 -2.73279e+08 1654.72 -4.69634e+13 7.70916e+07 -1039.02 3.72944e+13 3.94995e+07 14680.9 ENERGY: 196400 7220.8560 13079.5732 5823.3489 94.8388 -31467.6430 99999999.9999 0.0000 0.0000 8371.8166 99999999.9999 298.9137 99999999.9999 99999999.9999 300.6005 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196450 3.34269e+13 -2.73279e+08 1951.86 -4.69634e+13 7.7092e+07 -1206.05 3.72944e+13 3.94977e+07 14441.3 GPRESSURE: 196450 3.34269e+13 -2.73279e+08 2047 -4.69634e+13 7.70919e+07 -1214.87 3.72944e+13 3.94977e+07 14493.3 PRESSAVG: 196450 3.34269e+13 -2.73279e+08 2045.35 -4.69634e+13 7.70916e+07 -1384.12 3.72944e+13 3.94993e+07 14491 GPRESSAVG: 196450 3.34269e+13 -2.73279e+08 2045.93 -4.69634e+13 7.70916e+07 -1379.74 3.72944e+13 3.94993e+07 14483.9 ENERGY: 196450 7248.1524 13076.5094 5844.6569 90.9115 -31519.7982 99999999.9999 0.0000 0.0000 8337.4856 99999999.9999 297.6879 99999999.9999 99999999.9999 299.6596 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196500 3.34269e+13 -2.73279e+08 2511.97 -4.69634e+13 7.70917e+07 -1504.44 3.72944e+13 3.94991e+07 13486.4 GPRESSURE: 196500 3.34269e+13 -2.73279e+08 2450.93 -4.69634e+13 7.70918e+07 -1563.71 3.72944e+13 3.94991e+07 13443.3 PRESSAVG: 196500 3.34269e+13 -2.73279e+08 2073.58 -4.69634e+13 7.70917e+07 -1300.29 3.72944e+13 3.94996e+07 13892.6 GPRESSAVG: 196500 3.34269e+13 -2.73279e+08 2076.86 -4.69634e+13 7.70917e+07 -1308.82 3.72944e+13 3.94996e+07 13891.2 TIMING: 196500 CPU: 6598.43, 0.0337474/step Wall: 6598.43, 0.0337474/step, 0.510898 hours remaining, 71663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196500 7193.1468 13112.6622 5880.8389 95.3199 -31483.5150 99999999.9999 0.0000 0.0000 8287.4199 99999999.9999 295.9003 99999999.9999 99999999.9999 298.9357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196550 3.34269e+13 -2.73279e+08 1846.82 -4.69634e+13 7.7091e+07 -1361.93 3.72944e+13 3.94986e+07 14835.3 GPRESSURE: 196550 3.34269e+13 -2.73279e+08 1754.98 -4.69634e+13 7.7091e+07 -1345.1 3.72944e+13 3.94985e+07 14815.8 PRESSAVG: 196550 3.34269e+13 -2.73279e+08 1957.92 -4.69634e+13 7.70915e+07 -1555.74 3.72944e+13 3.94992e+07 14237.7 GPRESSAVG: 196550 3.34269e+13 -2.73279e+08 1957.14 -4.69634e+13 7.70915e+07 -1552.88 3.72944e+13 3.94992e+07 14235.1 ENERGY: 196550 7178.4896 13004.8409 5832.2603 95.0592 -31491.8289 99999999.9999 0.0000 0.0000 8445.1186 99999999.9999 301.5309 99999999.9999 99999999.9999 299.5131 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196600 3.34269e+13 -2.73279e+08 1279.55 -4.69634e+13 7.70921e+07 -1439.74 3.72944e+13 3.94991e+07 14428.1 GPRESSURE: 196600 3.34269e+13 -2.73279e+08 1256.1 -4.69634e+13 7.70921e+07 -1454.47 3.72944e+13 3.9499e+07 14467.2 PRESSAVG: 196600 3.34269e+13 -2.73279e+08 1944.98 -4.69634e+13 7.70915e+07 -1362.45 3.72944e+13 3.94992e+07 14110.7 GPRESSAVG: 196600 3.34269e+13 -2.73279e+08 1947.08 -4.69634e+13 7.70915e+07 -1361.64 3.72944e+13 3.94992e+07 14110.7 ENERGY: 196600 7166.9016 13082.8159 5804.3849 93.3286 -31463.6569 99999999.9999 0.0000 0.0000 8328.6506 99999999.9999 297.3725 99999999.9999 99999999.9999 299.5573 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196650 3.34269e+13 -2.73278e+08 1607.8 -4.69634e+13 7.70919e+07 -334.894 3.72944e+13 3.95004e+07 14363.6 GPRESSURE: 196650 3.34269e+13 -2.73278e+08 1575.51 -4.69634e+13 7.70919e+07 -328.623 3.72944e+13 3.95004e+07 14323.1 PRESSAVG: 196650 3.34269e+13 -2.73278e+08 1923.34 -4.69634e+13 7.70915e+07 -1364.4 3.72944e+13 3.94992e+07 14493.9 GPRESSAVG: 196650 3.34269e+13 -2.73278e+08 1921.37 -4.69634e+13 7.70915e+07 -1365.45 3.72944e+13 3.94992e+07 14487.7 ENERGY: 196650 7160.1402 13040.0475 5840.0602 84.0571 -31466.2841 99999999.9999 0.0000 0.0000 8272.2593 99999999.9999 295.3590 99999999.9999 99999999.9999 297.9142 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196700 3.34269e+13 -2.73278e+08 1544.7 -4.69634e+13 7.70925e+07 -1437.23 3.72944e+13 3.94991e+07 14497.4 GPRESSURE: 196700 3.34269e+13 -2.73278e+08 1514.04 -4.69634e+13 7.70924e+07 -1404.52 3.72944e+13 3.94992e+07 14530.9 PRESSAVG: 196700 3.34269e+13 -2.73278e+08 1893.47 -4.69634e+13 7.70916e+07 -1074.43 3.72944e+13 3.9499e+07 14126.4 GPRESSAVG: 196700 3.34269e+13 -2.73278e+08 1889.1 -4.69634e+13 7.70916e+07 -1068.67 3.72944e+13 3.9499e+07 14123.3 ENERGY: 196700 7164.4189 12961.2933 5853.7848 96.1630 -31487.9439 99999999.9999 0.0000 0.0000 8326.5318 99999999.9999 297.2968 99999999.9999 99999999.9999 298.3200 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196750 3.34269e+13 -2.73279e+08 1285.7 -4.69634e+13 7.70919e+07 -1033.42 3.72944e+13 3.94993e+07 14454.8 GPRESSURE: 196750 3.34269e+13 -2.73279e+08 1386.85 -4.69634e+13 7.70919e+07 -1034.09 3.72944e+13 3.94994e+07 14473.1 PRESSAVG: 196750 3.34269e+13 -2.73279e+08 1915.9 -4.69634e+13 7.70917e+07 -1309.11 3.72944e+13 3.94995e+07 14324.4 GPRESSAVG: 196750 3.34269e+13 -2.73279e+08 1919.67 -4.69634e+13 7.70917e+07 -1311.53 3.72944e+13 3.94995e+07 14320.9 ENERGY: 196750 7182.3306 13087.3501 5842.2098 83.7002 -31500.8833 99999999.9999 0.0000 0.0000 8351.9934 99999999.9999 298.2059 99999999.9999 99999999.9999 297.9792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196800 3.34269e+13 -2.73279e+08 2485.8 -4.69634e+13 7.70916e+07 -1658.2 3.72944e+13 3.94991e+07 14057.4 GPRESSURE: 196800 3.34269e+13 -2.73279e+08 2467.47 -4.69634e+13 7.70916e+07 -1709.23 3.72944e+13 3.94991e+07 14098.2 PRESSAVG: 196800 3.34269e+13 -2.73279e+08 1806.03 -4.69634e+13 7.70916e+07 -1181.35 3.72944e+13 3.94994e+07 14434.4 GPRESSAVG: 196800 3.34269e+13 -2.73279e+08 1809.36 -4.69634e+13 7.70916e+07 -1177.77 3.72944e+13 3.94994e+07 14438.1 ENERGY: 196800 7219.9492 13026.1597 5819.4272 85.8917 -31505.5783 99999999.9999 0.0000 0.0000 8336.5122 99999999.9999 297.6532 99999999.9999 99999999.9999 298.3429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196850 3.34269e+13 -2.73278e+08 2414.77 -4.69634e+13 7.70913e+07 -1293.33 3.72944e+13 3.95e+07 14746.8 GPRESSURE: 196850 3.34269e+13 -2.73278e+08 2478.5 -4.69634e+13 7.70913e+07 -1234.98 3.72944e+13 3.95e+07 14714 PRESSAVG: 196850 3.34269e+13 -2.73278e+08 1954.82 -4.69634e+13 7.70914e+07 -1191.11 3.72944e+13 3.94998e+07 14264.8 GPRESSAVG: 196850 3.34269e+13 -2.73278e+08 1954.18 -4.69634e+13 7.70914e+07 -1194.51 3.72944e+13 3.94998e+07 14257.7 ENERGY: 196850 7201.9386 13026.3490 5824.2699 88.7388 -31511.0593 99999999.9999 0.0000 0.0000 8333.4147 99999999.9999 297.5426 99999999.9999 99999999.9999 297.9233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196900 3.34269e+13 -2.73279e+08 1650.43 -4.69634e+13 7.70901e+07 -751.4 3.72944e+13 3.95002e+07 14205.6 GPRESSURE: 196900 3.34269e+13 -2.73279e+08 1633.8 -4.69634e+13 7.70901e+07 -785.824 3.72944e+13 3.95002e+07 14107.5 PRESSAVG: 196900 3.34269e+13 -2.73279e+08 2047.71 -4.69634e+13 7.70912e+07 -1080.82 3.72944e+13 3.94995e+07 14058.9 GPRESSAVG: 196900 3.34269e+13 -2.73279e+08 2044.58 -4.69634e+13 7.70912e+07 -1077.34 3.72944e+13 3.94995e+07 14052.1 ENERGY: 196900 7198.0421 13054.4441 5835.0424 92.5079 -31485.1473 99999999.9999 0.0000 0.0000 8270.3177 99999999.9999 295.2897 99999999.9999 99999999.9999 297.3353 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 196950 3.34269e+13 -2.73278e+08 1654.84 -4.69634e+13 7.70896e+07 -971.844 3.72944e+13 3.95004e+07 14769.5 GPRESSURE: 196950 3.34269e+13 -2.73278e+08 1661.77 -4.69634e+13 7.70896e+07 -1000.58 3.72944e+13 3.95005e+07 14798.8 PRESSAVG: 196950 3.34269e+13 -2.73278e+08 1763.56 -4.69634e+13 7.70913e+07 -1154.37 3.72944e+13 3.94998e+07 14603.6 GPRESSAVG: 196950 3.34269e+13 -2.73278e+08 1765.54 -4.69634e+13 7.70913e+07 -1157.43 3.72944e+13 3.94998e+07 14602.3 ENERGY: 196950 7210.9520 13076.8266 5841.6718 77.5115 -31469.5450 99999999.9999 0.0000 0.0000 8289.9459 99999999.9999 295.9905 99999999.9999 99999999.9999 297.2875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197000 3.34269e+13 -2.73278e+08 2213.19 -4.69634e+13 7.70917e+07 -1289.69 3.72944e+13 3.94996e+07 14029.1 GPRESSURE: 197000 3.34269e+13 -2.73278e+08 2157.63 -4.69634e+13 7.70919e+07 -1307.51 3.72944e+13 3.94997e+07 13932.4 PRESSAVG: 197000 3.34269e+13 -2.73278e+08 1804.48 -4.69634e+13 7.70913e+07 -1419.63 3.72944e+13 3.94994e+07 14261.4 GPRESSAVG: 197000 3.34269e+13 -2.73278e+08 1803.36 -4.69634e+13 7.70913e+07 -1420.8 3.72944e+13 3.94994e+07 14255.4 TIMING: 197000 CPU: 6615.28, 0.0336917/step Wall: 6615.28, 0.0336917/step, 0.505375 hours remaining, 71781 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 197000 7206.1436 13028.1624 5804.8450 109.2434 -31466.1255 99999999.9999 0.0000 0.0000 8352.1087 99999999.9999 298.2100 99999999.9999 99999999.9999 298.5445 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197050 3.34269e+13 -2.73278e+08 2323.24 -4.69634e+13 7.70914e+07 -1324.3 3.72944e+13 3.94998e+07 15036.6 GPRESSURE: 197050 3.34269e+13 -2.73278e+08 2337.31 -4.69634e+13 7.70914e+07 -1303.17 3.72944e+13 3.94999e+07 15089.2 PRESSAVG: 197050 3.34269e+13 -2.73278e+08 2121.96 -4.69634e+13 7.70914e+07 -1417.99 3.72944e+13 3.94994e+07 14460.1 GPRESSAVG: 197050 3.34269e+13 -2.73278e+08 2125.61 -4.69634e+13 7.70914e+07 -1417.84 3.72944e+13 3.94994e+07 14458.5 ENERGY: 197050 7144.5137 12964.9661 5825.6306 94.7258 -31470.7527 99999999.9999 0.0000 0.0000 8441.9076 99999999.9999 301.4163 99999999.9999 99999999.9999 299.1466 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197100 3.34269e+13 -2.73279e+08 1425.99 -4.69634e+13 7.7092e+07 -1297.35 3.72944e+13 3.94981e+07 14814.8 GPRESSURE: 197100 3.34269e+13 -2.73279e+08 1409.94 -4.69634e+13 7.7092e+07 -1269.32 3.72944e+13 3.94981e+07 14740.8 PRESSAVG: 197100 3.34269e+13 -2.73279e+08 1699.34 -4.69634e+13 7.70919e+07 -1069.56 3.72944e+13 3.94996e+07 14066.2 GPRESSAVG: 197100 3.34269e+13 -2.73279e+08 1698.32 -4.69634e+13 7.70919e+07 -1067.46 3.72944e+13 3.94996e+07 14063.1 ENERGY: 197100 7139.6283 13079.5209 5796.2257 105.0919 -31464.7907 99999999.9999 0.0000 0.0000 8402.7347 99999999.9999 300.0176 99999999.9999 99999999.9999 299.4745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197150 3.34269e+13 -2.73278e+08 1920.89 -4.69634e+13 7.70909e+07 -1179.68 3.72944e+13 3.94994e+07 13547.8 GPRESSURE: 197150 3.34269e+13 -2.73278e+08 1883.09 -4.69634e+13 7.70908e+07 -1236.97 3.72944e+13 3.94994e+07 13575.8 PRESSAVG: 197150 3.34269e+13 -2.73279e+08 1654.43 -4.69634e+13 7.70915e+07 -1486.56 3.72944e+13 3.94992e+07 14311.9 GPRESSAVG: 197150 3.34269e+13 -2.73279e+08 1655.31 -4.69634e+13 7.70914e+07 -1484.14 3.72944e+13 3.94992e+07 14305.2 ENERGY: 197150 7256.2268 13123.7975 5809.8402 89.3540 -31468.9533 99999999.9999 0.0000 0.0000 8300.3798 99999999.9999 296.3631 99999999.9999 99999999.9999 299.5516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197200 3.34269e+13 -2.73278e+08 2728.71 -4.69634e+13 7.70909e+07 -1058.07 3.72944e+13 3.95006e+07 14808 GPRESSURE: 197200 3.34269e+13 -2.73278e+08 2702.31 -4.69634e+13 7.70909e+07 -1093.15 3.72944e+13 3.95006e+07 14875.6 PRESSAVG: 197200 3.34269e+13 -2.73278e+08 2095.13 -4.69634e+13 7.70916e+07 -1157.66 3.72944e+13 3.94992e+07 14157.6 GPRESSAVG: 197200 3.34269e+13 -2.73278e+08 2091.85 -4.69634e+13 7.70916e+07 -1161.53 3.72944e+13 3.94992e+07 14156.9 ENERGY: 197200 7204.5117 12985.8619 5784.2434 103.3625 -31452.5730 99999999.9999 0.0000 0.0000 8358.5759 99999999.9999 298.4409 99999999.9999 99999999.9999 298.5619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197250 3.34269e+13 -2.73279e+08 1335.1 -4.69634e+13 7.7091e+07 -1346.28 3.72944e+13 3.94991e+07 14111.5 GPRESSURE: 197250 3.34269e+13 -2.73279e+08 1300.46 -4.69634e+13 7.7091e+07 -1371.91 3.72944e+13 3.94991e+07 14113.3 PRESSAVG: 197250 3.34269e+13 -2.73279e+08 1783.28 -4.69634e+13 7.70918e+07 -1326.33 3.72944e+13 3.94992e+07 14012.3 GPRESSAVG: 197250 3.34269e+13 -2.73279e+08 1781.78 -4.69634e+13 7.70918e+07 -1320.9 3.72944e+13 3.94992e+07 14009 ENERGY: 197250 7217.3183 12947.5435 5844.3460 84.1452 -31468.7698 99999999.9999 0.0000 0.0000 8275.9241 99999999.9999 295.4899 99999999.9999 99999999.9999 296.7420 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197300 3.34269e+13 -2.73278e+08 2581.58 -4.69634e+13 7.70917e+07 -1116.12 3.72944e+13 3.95006e+07 14121.5 GPRESSURE: 197300 3.34269e+13 -2.73278e+08 2535.49 -4.69634e+13 7.70917e+07 -1227.75 3.72944e+13 3.95005e+07 14143.7 PRESSAVG: 197300 3.34269e+13 -2.73279e+08 2122.65 -4.69634e+13 7.70916e+07 -1403.59 3.72944e+13 3.94992e+07 14679.2 GPRESSAVG: 197300 3.34269e+13 -2.73279e+08 2127.63 -4.69634e+13 7.70916e+07 -1405.6 3.72944e+13 3.94992e+07 14673 ENERGY: 197300 7170.9769 12981.3124 5821.2933 84.0193 -31469.0719 99999999.9999 0.0000 0.0000 8321.7491 99999999.9999 297.1261 99999999.9999 99999999.9999 297.0304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197350 3.34269e+13 -2.73278e+08 1660.32 -4.69634e+13 7.70925e+07 -949.816 3.72944e+13 3.95002e+07 14397.4 GPRESSURE: 197350 3.34269e+13 -2.73278e+08 1632.86 -4.69634e+13 7.70925e+07 -944.104 3.72944e+13 3.95002e+07 14451.9 PRESSAVG: 197350 3.34269e+13 -2.73279e+08 2005.34 -4.69634e+13 7.70918e+07 -1310.38 3.72944e+13 3.94994e+07 14214.2 GPRESSAVG: 197350 3.34269e+13 -2.73279e+08 2001.87 -4.69634e+13 7.70918e+07 -1317.8 3.72944e+13 3.94994e+07 14209.7 ENERGY: 197350 7174.0143 12965.4346 5784.7334 83.9361 -31454.7214 99999999.9999 0.0000 0.0000 8385.4072 99999999.9999 299.3990 99999999.9999 99999999.9999 298.1069 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197400 3.34269e+13 -2.73278e+08 2142.01 -4.69634e+13 7.70913e+07 -1429.21 3.72944e+13 3.95005e+07 14945.3 GPRESSURE: 197400 3.34269e+13 -2.73278e+08 2129.06 -4.69634e+13 7.70913e+07 -1404.17 3.72944e+13 3.95006e+07 14944.9 PRESSAVG: 197400 3.34269e+13 -2.73279e+08 1889.55 -4.69634e+13 7.70917e+07 -1246.68 3.72944e+13 3.94995e+07 14236.9 GPRESSAVG: 197400 3.34269e+13 -2.73279e+08 1892.1 -4.69634e+13 7.70917e+07 -1242.48 3.72944e+13 3.94995e+07 14238 ENERGY: 197400 7168.9009 13093.3505 5824.9236 84.2614 -31480.4565 99999999.9999 0.0000 0.0000 8323.5539 99999999.9999 297.1905 99999999.9999 99999999.9999 298.3723 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197450 3.34269e+13 -2.73278e+08 1743.19 -4.69634e+13 7.70922e+07 -849.052 3.72944e+13 3.94985e+07 13659.1 GPRESSURE: 197450 3.34269e+13 -2.73278e+08 1716.56 -4.69634e+13 7.70922e+07 -819.43 3.72944e+13 3.94985e+07 13605.6 PRESSAVG: 197450 3.34269e+13 -2.73278e+08 1833.08 -4.69634e+13 7.70916e+07 -1062.11 3.72944e+13 3.94993e+07 13924.5 GPRESSAVG: 197450 3.34269e+13 -2.73278e+08 1829.36 -4.69634e+13 7.70916e+07 -1062.16 3.72944e+13 3.94993e+07 13915.1 ENERGY: 197450 7188.0011 13057.1276 5809.4804 89.9205 -31456.3956 99999999.9999 0.0000 0.0000 8405.2119 99999999.9999 300.1061 99999999.9999 99999999.9999 299.1664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197500 3.34269e+13 -2.73278e+08 1791.63 -4.69634e+13 7.70922e+07 -1000.03 3.72944e+13 3.94991e+07 14007.7 GPRESSURE: 197500 3.34269e+13 -2.73278e+08 1806.62 -4.69634e+13 7.70922e+07 -1067.91 3.72944e+13 3.94992e+07 14030 PRESSAVG: 197500 3.34269e+13 -2.73279e+08 1752.86 -4.69634e+13 7.70916e+07 -1084.18 3.72944e+13 3.94995e+07 14337.3 GPRESSAVG: 197500 3.34269e+13 -2.73279e+08 1753.76 -4.69634e+13 7.70916e+07 -1086.71 3.72944e+13 3.94995e+07 14336.9 TIMING: 197500 CPU: 6632.08, 0.0336073/step Wall: 6632.08, 0.0336073/step, 0.499442 hours remaining, 71581 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 197500 7211.6530 12981.1242 5774.7627 90.9717 -31465.5087 99999999.9999 0.0000 0.0000 8380.1818 99999999.9999 299.2124 99999999.9999 99999999.9999 298.3223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197550 3.34269e+13 -2.73279e+08 2255.24 -4.69634e+13 7.70907e+07 -1367.7 3.72944e+13 3.94987e+07 15694.8 GPRESSURE: 197550 3.34269e+13 -2.73279e+08 2264.4 -4.69634e+13 7.70908e+07 -1337.87 3.72944e+13 3.94986e+07 15605 PRESSAVG: 197550 3.34269e+13 -2.73279e+08 1912.28 -4.69634e+13 7.70914e+07 -1076.19 3.72944e+13 3.9499e+07 14191.9 GPRESSAVG: 197550 3.34269e+13 -2.73279e+08 1916.46 -4.69634e+13 7.70914e+07 -1073.67 3.72944e+13 3.9499e+07 14181.7 ENERGY: 197550 7202.2678 12974.5484 5807.4854 98.6035 -31462.1397 99999999.9999 0.0000 0.0000 8342.3634 99999999.9999 297.8621 99999999.9999 99999999.9999 298.1845 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197600 3.34269e+13 -2.73279e+08 1557.15 -4.69634e+13 7.70916e+07 -776.836 3.72944e+13 3.94995e+07 14176.2 GPRESSURE: 197600 3.34269e+13 -2.73279e+08 1523.4 -4.69634e+13 7.70916e+07 -802.577 3.72944e+13 3.94995e+07 14244.3 PRESSAVG: 197600 3.34269e+13 -2.73278e+08 1577.3 -4.69634e+13 7.70914e+07 -1335.39 3.72944e+13 3.94995e+07 14427.4 GPRESSAVG: 197600 3.34269e+13 -2.73278e+08 1569.51 -4.69634e+13 7.70914e+07 -1336.98 3.72944e+13 3.94995e+07 14425.5 ENERGY: 197600 7176.2042 12963.8929 5778.6296 92.8234 -31450.6047 99999999.9999 0.0000 0.0000 8347.1921 99999999.9999 298.0345 99999999.9999 99999999.9999 297.8506 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197650 3.34269e+13 -2.73279e+08 1676.88 -4.69634e+13 7.70921e+07 -1428.19 3.72944e+13 3.94997e+07 14375.4 GPRESSURE: 197650 3.34269e+13 -2.73279e+08 1779.63 -4.69634e+13 7.70922e+07 -1390.48 3.72944e+13 3.94996e+07 14321.6 PRESSAVG: 197650 3.34269e+13 -2.73278e+08 2040.29 -4.69634e+13 7.70917e+07 -1700.97 3.72944e+13 3.94996e+07 14287.3 GPRESSAVG: 197650 3.34269e+13 -2.73278e+08 2043.5 -4.69634e+13 7.70917e+07 -1697.93 3.72944e+13 3.94996e+07 14285.4 ENERGY: 197650 7180.9448 13040.1236 5756.8121 86.6932 -31454.6685 99999999.9999 0.0000 0.0000 8291.6783 99999999.9999 296.0524 99999999.9999 99999999.9999 297.7348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197700 3.34269e+13 -2.73279e+08 1722.21 -4.69634e+13 7.70916e+07 -1835.1 3.72944e+13 3.95001e+07 14442.2 GPRESSURE: 197700 3.34269e+13 -2.73279e+08 1750.65 -4.69634e+13 7.70917e+07 -1863.6 3.72944e+13 3.95002e+07 14443.5 PRESSAVG: 197700 3.34269e+13 -2.73279e+08 1940.89 -4.69634e+13 7.70916e+07 -1358.17 3.72944e+13 3.94992e+07 14002.3 GPRESSAVG: 197700 3.34269e+13 -2.73279e+08 1942.61 -4.69634e+13 7.70916e+07 -1357.44 3.72944e+13 3.94992e+07 13997.3 ENERGY: 197700 7195.3312 13042.0454 5819.2570 92.9984 -31479.0458 99999999.9999 0.0000 0.0000 8327.5322 99999999.9999 297.3325 99999999.9999 99999999.9999 296.8936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197750 3.34269e+13 -2.7328e+08 2076.94 -4.69634e+13 7.70924e+07 -1310.97 3.72944e+13 3.94995e+07 13614.9 GPRESSURE: 197750 3.34269e+13 -2.7328e+08 2145.19 -4.69634e+13 7.70923e+07 -1317.14 3.72944e+13 3.94994e+07 13601.4 PRESSAVG: 197750 3.34269e+13 -2.73279e+08 1987.36 -4.69634e+13 7.70913e+07 -1159.06 3.72944e+13 3.94997e+07 14329.6 GPRESSAVG: 197750 3.34269e+13 -2.73279e+08 1987.37 -4.69634e+13 7.70913e+07 -1158.84 3.72944e+13 3.94997e+07 14329 ENERGY: 197750 7199.0568 13112.4308 5788.3170 74.3428 -31477.1200 99999999.9999 0.0000 0.0000 8294.9547 99999999.9999 296.1694 99999999.9999 99999999.9999 298.6789 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197800 3.34269e+13 -2.73278e+08 2291.37 -4.69634e+13 7.7092e+07 -1651.45 3.72944e+13 3.94997e+07 14152.8 GPRESSURE: 197800 3.34269e+13 -2.73278e+08 2329.66 -4.69634e+13 7.70919e+07 -1666.7 3.72944e+13 3.94998e+07 14164.7 PRESSAVG: 197800 3.34269e+13 -2.73279e+08 1869.34 -4.69634e+13 7.70913e+07 -1303.87 3.72944e+13 3.94989e+07 14256 GPRESSAVG: 197800 3.34269e+13 -2.73279e+08 1868.49 -4.69634e+13 7.70913e+07 -1302.9 3.72944e+13 3.94989e+07 14250.1 ENERGY: 197800 7195.6044 12970.4366 5838.8408 91.6107 -31505.5530 99999999.9999 0.0000 0.0000 8369.6734 99999999.9999 298.8372 99999999.9999 99999999.9999 296.6153 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197850 3.34269e+13 -2.73279e+08 1862.08 -4.69634e+13 7.7092e+07 -1323.02 3.72944e+13 3.94993e+07 14729.1 GPRESSURE: 197850 3.34269e+13 -2.73279e+08 1805.8 -4.69634e+13 7.70919e+07 -1334.59 3.72944e+13 3.94993e+07 14702.2 PRESSAVG: 197850 3.34269e+13 -2.73279e+08 1889.42 -4.69634e+13 7.70917e+07 -1170.96 3.72944e+13 3.94993e+07 14644.1 GPRESSAVG: 197850 3.34269e+13 -2.73279e+08 1888.99 -4.69634e+13 7.70917e+07 -1169.16 3.72944e+13 3.94993e+07 14639.5 ENERGY: 197850 7225.4089 13124.1082 5836.7176 98.0460 -31474.3392 99999999.9999 0.0000 0.0000 8201.4750 99999999.9999 292.8317 99999999.9999 99999999.9999 296.8333 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197900 3.34269e+13 -2.73279e+08 1400.03 -4.69634e+13 7.70912e+07 -1090.84 3.72944e+13 3.95002e+07 14589.6 GPRESSURE: 197900 3.34269e+13 -2.73279e+08 1390.67 -4.69634e+13 7.70911e+07 -1135.05 3.72944e+13 3.95002e+07 14617 PRESSAVG: 197900 3.34269e+13 -2.73279e+08 1756.5 -4.69634e+13 7.70915e+07 -1422.58 3.72944e+13 3.94997e+07 14349.9 GPRESSAVG: 197900 3.34269e+13 -2.73279e+08 1750.19 -4.69634e+13 7.70915e+07 -1424.63 3.72944e+13 3.94997e+07 14347.1 ENERGY: 197900 7152.7094 13023.2010 5817.2279 94.0787 -31489.9193 99999999.9999 0.0000 0.0000 8408.9996 99999999.9999 300.2413 99999999.9999 99999999.9999 297.7038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 197950 3.34269e+13 -2.73278e+08 2397.04 -4.69634e+13 7.70904e+07 -1270.45 3.72944e+13 3.94981e+07 15271.8 GPRESSURE: 197950 3.34269e+13 -2.73278e+08 2375.49 -4.69634e+13 7.70904e+07 -1319.06 3.72944e+13 3.94982e+07 15240 PRESSAVG: 197950 3.34269e+13 -2.73279e+08 1727.51 -4.69634e+13 7.70915e+07 -1403.27 3.72944e+13 3.94995e+07 14216.1 GPRESSAVG: 197950 3.34269e+13 -2.73279e+08 1728.93 -4.69634e+13 7.70915e+07 -1402.69 3.72944e+13 3.94995e+07 14215.6 ENERGY: 197950 7196.7983 13012.1301 5794.3991 93.8114 -31482.2990 99999999.9999 0.0000 0.0000 8363.0765 99999999.9999 298.6016 99999999.9999 99999999.9999 298.2611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198000 3.34269e+13 -2.73278e+08 2214.84 -4.69634e+13 7.70907e+07 -392.231 3.72944e+13 3.94989e+07 14144.6 GPRESSURE: 198000 3.34269e+13 -2.73278e+08 2200.42 -4.69634e+13 7.70907e+07 -375.077 3.72944e+13 3.94987e+07 14183.6 PRESSAVG: 198000 3.34269e+13 -2.73279e+08 1906.52 -4.69634e+13 7.70915e+07 -1204.93 3.72944e+13 3.94992e+07 14212.8 GPRESSAVG: 198000 3.34269e+13 -2.73279e+08 1912.47 -4.69634e+13 7.70915e+07 -1205.88 3.72944e+13 3.94992e+07 14209 TIMING: 198000 CPU: 6648.94, 0.0337157/step Wall: 6648.94, 0.0337157/step, 0.49637 hours remaining, 71841 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198000 7170.3427 13138.6863 5765.5758 84.2977 -31487.7569 99999999.9999 0.0000 0.0000 8452.6191 99999999.9999 301.7987 99999999.9999 99999999.9999 299.4959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198050 3.34269e+13 -2.73278e+08 1808.51 -4.69634e+13 7.70919e+07 -1368.9 3.72944e+13 3.94993e+07 14631.7 GPRESSURE: 198050 3.34269e+13 -2.73278e+08 1869.52 -4.69634e+13 7.70919e+07 -1341.32 3.72944e+13 3.94994e+07 14638.8 PRESSAVG: 198050 3.34269e+13 -2.73278e+08 2149.54 -4.69634e+13 7.70911e+07 -1490.3 3.72944e+13 3.9499e+07 14103.6 GPRESSAVG: 198050 3.34269e+13 -2.73278e+08 2147.15 -4.69634e+13 7.70911e+07 -1487.61 3.72944e+13 3.9499e+07 14097.2 ENERGY: 198050 7209.2818 13126.5031 5782.2285 98.4083 -31446.6424 99999999.9999 0.0000 0.0000 8370.0164 99999999.9999 298.8494 99999999.9999 99999999.9999 301.0458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198100 3.34269e+13 -2.73279e+08 1792.39 -4.69634e+13 7.70931e+07 -1592.32 3.72944e+13 3.94979e+07 14793.8 GPRESSURE: 198100 3.34269e+13 -2.73279e+08 1805.16 -4.69634e+13 7.70931e+07 -1560.41 3.72944e+13 3.94979e+07 14783.5 PRESSAVG: 198100 3.34269e+13 -2.73279e+08 1809.18 -4.69634e+13 7.70919e+07 -1257.05 3.72944e+13 3.94993e+07 14538.9 GPRESSAVG: 198100 3.34269e+13 -2.73279e+08 1810.41 -4.69634e+13 7.70919e+07 -1257.86 3.72944e+13 3.94993e+07 14538.5 ENERGY: 198100 7195.5214 13112.9189 5802.6195 99.7745 -31486.7028 99999999.9999 0.0000 0.0000 8486.9918 99999999.9999 303.0260 99999999.9999 99999999.9999 302.3682 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198150 3.34269e+13 -2.73279e+08 1566.59 -4.69634e+13 7.70922e+07 -1590.15 3.72944e+13 3.9499e+07 13588.3 GPRESSURE: 198150 3.34269e+13 -2.73279e+08 1486.57 -4.69634e+13 7.70922e+07 -1501.74 3.72944e+13 3.9499e+07 13559.3 PRESSAVG: 198150 3.34269e+13 -2.73278e+08 2112.61 -4.69634e+13 7.70919e+07 -1645.85 3.72944e+13 3.94993e+07 14237.4 GPRESSAVG: 198150 3.34269e+13 -2.73278e+08 2112.2 -4.69634e+13 7.70919e+07 -1643.13 3.72944e+13 3.94993e+07 14232.7 ENERGY: 198150 7236.8214 13151.0874 5813.8669 85.8462 -31493.7471 99999999.9999 0.0000 0.0000 8470.5326 99999999.9999 302.4383 99999999.9999 99999999.9999 302.6361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198200 3.34269e+13 -2.73278e+08 2391.91 -4.69634e+13 7.7092e+07 -952.186 3.72944e+13 3.95e+07 14430.3 GPRESSURE: 198200 3.34269e+13 -2.73278e+08 2305.94 -4.69634e+13 7.7092e+07 -914.201 3.72944e+13 3.94999e+07 14458.7 PRESSAVG: 198200 3.34269e+13 -2.73278e+08 1936.99 -4.69634e+13 7.70918e+07 -1217.61 3.72944e+13 3.9499e+07 14488.4 GPRESSAVG: 198200 3.34269e+13 -2.73278e+08 1934.58 -4.69634e+13 7.70918e+07 -1217.6 3.72944e+13 3.9499e+07 14484.2 ENERGY: 198200 7190.4791 13112.1505 5814.0878 99.3843 -31484.4031 99999999.9999 0.0000 0.0000 8528.0357 99999999.9999 304.4915 99999999.9999 99999999.9999 303.6745 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198250 3.34269e+13 -2.73279e+08 2080.1 -4.69634e+13 7.70918e+07 -983.326 3.72944e+13 3.94994e+07 14261.7 GPRESSURE: 198250 3.34269e+13 -2.73279e+08 2155.9 -4.69634e+13 7.70918e+07 -986.086 3.72944e+13 3.94993e+07 14272.1 PRESSAVG: 198250 3.34269e+13 -2.73279e+08 2006.8 -4.69634e+13 7.70916e+07 -1366.77 3.72944e+13 3.9499e+07 14150.1 GPRESSAVG: 198250 3.34269e+13 -2.73279e+08 2008.5 -4.69634e+13 7.70916e+07 -1369.3 3.72944e+13 3.9499e+07 14148.4 ENERGY: 198250 7225.6656 13051.8148 5853.2911 89.5853 -31497.0926 99999999.9999 0.0000 0.0000 8523.2463 99999999.9999 304.3205 99999999.9999 99999999.9999 303.1557 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198300 3.34269e+13 -2.73279e+08 1499.2 -4.69634e+13 7.70913e+07 -1406.84 3.72944e+13 3.94998e+07 14379.6 GPRESSURE: 198300 3.34269e+13 -2.73279e+08 1437.4 -4.69634e+13 7.70913e+07 -1264.07 3.72944e+13 3.94998e+07 14384.5 PRESSAVG: 198300 3.34269e+13 -2.73279e+08 1882.65 -4.69634e+13 7.70913e+07 -1116.52 3.72944e+13 3.94992e+07 14307.3 GPRESSAVG: 198300 3.34269e+13 -2.73279e+08 1883.79 -4.69634e+13 7.70913e+07 -1113.17 3.72944e+13 3.94992e+07 14305.8 ENERGY: 198300 7211.4172 13181.3381 5805.3843 87.4994 -31457.7355 99999999.9999 0.0000 0.0000 8471.0201 99999999.9999 302.4557 99999999.9999 99999999.9999 302.6248 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198350 3.34269e+13 -2.73279e+08 1795.11 -4.69634e+13 7.70908e+07 -1308.26 3.72944e+13 3.94985e+07 13667.6 GPRESSURE: 198350 3.34269e+13 -2.73279e+08 1862.99 -4.69634e+13 7.70908e+07 -1353.94 3.72944e+13 3.94986e+07 13626.1 PRESSAVG: 198350 3.34269e+13 -2.73279e+08 1964.57 -4.69634e+13 7.70916e+07 -1206.99 3.72944e+13 3.94997e+07 14491 GPRESSAVG: 198350 3.34269e+13 -2.73279e+08 1963.95 -4.69634e+13 7.70916e+07 -1210.14 3.72944e+13 3.94997e+07 14488.4 ENERGY: 198350 7174.9655 13105.3547 5820.5440 93.9117 -31497.0780 99999999.9999 0.0000 0.0000 8479.7992 99999999.9999 302.7692 99999999.9999 99999999.9999 302.8717 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198400 3.34269e+13 -2.73279e+08 1503.13 -4.69634e+13 7.70917e+07 -1161.25 3.72944e+13 3.94995e+07 13209.8 GPRESSURE: 198400 3.34269e+13 -2.73279e+08 1383.24 -4.69634e+13 7.70917e+07 -1126.6 3.72944e+13 3.94995e+07 13232.3 PRESSAVG: 198400 3.34269e+13 -2.73278e+08 1891.1 -4.69634e+13 7.70914e+07 -1261.73 3.72944e+13 3.94993e+07 13913.1 GPRESSAVG: 198400 3.34269e+13 -2.73278e+08 1892.33 -4.69634e+13 7.70914e+07 -1256.4 3.72944e+13 3.94993e+07 13908.5 ENERGY: 198400 7226.4931 13118.6701 5811.2092 104.0984 -31455.8667 99999999.9999 0.0000 0.0000 8519.1049 99999999.9999 304.1726 99999999.9999 99999999.9999 302.8124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198450 3.34269e+13 -2.73279e+08 1426.09 -4.69634e+13 7.70911e+07 -1845.56 3.72944e+13 3.94986e+07 14510 GPRESSURE: 198450 3.34269e+13 -2.73279e+08 1402.42 -4.69634e+13 7.70911e+07 -1854.76 3.72944e+13 3.94986e+07 14520.3 PRESSAVG: 198450 3.34269e+13 -2.73278e+08 1955 -4.69634e+13 7.70915e+07 -903.603 3.72944e+13 3.94991e+07 14685 GPRESSAVG: 198450 3.34269e+13 -2.73278e+08 1949.08 -4.69634e+13 7.70915e+07 -907.714 3.72944e+13 3.94991e+07 14682.2 ENERGY: 198450 7244.9868 13126.1304 5872.9420 101.6049 -31475.0021 99999999.9999 0.0000 0.0000 8509.6680 99999999.9999 303.8357 99999999.9999 99999999.9999 303.1102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198500 3.34269e+13 -2.73279e+08 2146.42 -4.69634e+13 7.7091e+07 -1015.23 3.72944e+13 3.94986e+07 13868.5 GPRESSURE: 198500 3.34269e+13 -2.73279e+08 2151.6 -4.69634e+13 7.70911e+07 -941.426 3.72944e+13 3.94986e+07 13729.8 PRESSAVG: 198500 3.34269e+13 -2.73278e+08 1895.67 -4.69634e+13 7.70909e+07 -1239.44 3.72944e+13 3.94994e+07 14403.5 GPRESSAVG: 198500 3.34269e+13 -2.73278e+08 1897.57 -4.69634e+13 7.70909e+07 -1239.63 3.72944e+13 3.94994e+07 14397.7 TIMING: 198500 CPU: 6665.78, 0.033687/step Wall: 6665.78, 0.033687/step, 0.491269 hours remaining, 71629 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198500 7203.4529 13131.2968 5858.9172 91.2542 -31493.7338 99999999.9999 0.0000 0.0000 8455.1194 99999999.9999 301.8880 99999999.9999 99999999.9999 303.2249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198550 3.34269e+13 -2.73279e+08 2193 -4.69634e+13 7.70906e+07 -1416.72 3.72944e+13 3.94997e+07 14180.6 GPRESSURE: 198550 3.34269e+13 -2.73279e+08 2228.17 -4.69634e+13 7.70906e+07 -1388.54 3.72944e+13 3.94996e+07 14146.5 PRESSAVG: 198550 3.34269e+13 -2.73279e+08 1804 -4.69634e+13 7.70915e+07 -1403.38 3.72944e+13 3.94991e+07 14213.9 GPRESSAVG: 198550 3.34269e+13 -2.73279e+08 1799.62 -4.69634e+13 7.70915e+07 -1400.07 3.72944e+13 3.94991e+07 14210.3 ENERGY: 198550 7264.9143 13061.9773 5835.7215 92.8163 -31465.7461 99999999.9999 0.0000 0.0000 8507.9014 99999999.9999 303.7726 99999999.9999 99999999.9999 303.1276 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198600 3.34269e+13 -2.7328e+08 1448.33 -4.69634e+13 7.70914e+07 -977.346 3.72944e+13 3.9498e+07 14497.6 GPRESSURE: 198600 3.34269e+13 -2.7328e+08 1552.55 -4.69634e+13 7.70915e+07 -998.397 3.72944e+13 3.9498e+07 14483.4 PRESSAVG: 198600 3.34269e+13 -2.73279e+08 1799.74 -4.69634e+13 7.70912e+07 -1252.4 3.72944e+13 3.94998e+07 14444.2 GPRESSAVG: 198600 3.34269e+13 -2.73279e+08 1808.21 -4.69634e+13 7.70912e+07 -1254.01 3.72944e+13 3.94998e+07 14443.3 ENERGY: 198600 7137.1445 13136.1352 5884.7962 88.0182 -31497.4014 99999999.9999 0.0000 0.0000 8515.5212 99999999.9999 304.0446 99999999.9999 99999999.9999 302.9459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198650 3.34269e+13 -2.73279e+08 1012.25 -4.69634e+13 7.70916e+07 -1344.46 3.72944e+13 3.94993e+07 14950.2 GPRESSURE: 198650 3.34269e+13 -2.7328e+08 1037.8 -4.69634e+13 7.70917e+07 -1346 3.72944e+13 3.94994e+07 14987.4 PRESSAVG: 198650 3.34269e+13 -2.73279e+08 1945.27 -4.69634e+13 7.70915e+07 -1277.19 3.72944e+13 3.94996e+07 14052.9 GPRESSAVG: 198650 3.34269e+13 -2.73279e+08 1941.72 -4.69634e+13 7.70915e+07 -1271.56 3.72944e+13 3.94996e+07 14047.6 ENERGY: 198650 7260.1208 13097.6195 5839.8908 95.0054 -31499.6607 99999999.9999 0.0000 0.0000 8534.3573 99999999.9999 304.7172 99999999.9999 99999999.9999 304.0940 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198700 3.34269e+13 -2.73278e+08 2448.34 -4.69634e+13 7.70907e+07 -1107 3.72944e+13 3.94999e+07 14348.3 GPRESSURE: 198700 3.34269e+13 -2.73278e+08 2479.6 -4.69634e+13 7.70906e+07 -1147.89 3.72944e+13 3.94999e+07 14323.6 PRESSAVG: 198700 3.34269e+13 -2.73278e+08 1932.07 -4.69634e+13 7.70914e+07 -1149.99 3.72944e+13 3.94996e+07 14236.6 GPRESSAVG: 198700 3.34269e+13 -2.73278e+08 1929.34 -4.69634e+13 7.70914e+07 -1156.94 3.72944e+13 3.94996e+07 14235.7 ENERGY: 198700 7190.5603 13191.1431 5814.9404 90.2114 -31471.0617 99999999.9999 0.0000 0.0000 8469.5081 99999999.9999 302.4018 99999999.9999 99999999.9999 303.3519 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198750 3.34269e+13 -2.73279e+08 1334.11 -4.69634e+13 7.70912e+07 -1815.94 3.72944e+13 3.94992e+07 14219.8 GPRESSURE: 198750 3.34269e+13 -2.73279e+08 1347.99 -4.69634e+13 7.70913e+07 -1720.68 3.72944e+13 3.94993e+07 14149.7 PRESSAVG: 198750 3.34269e+13 -2.73279e+08 1928.53 -4.69634e+13 7.70914e+07 -1167.52 3.72944e+13 3.94992e+07 14256.7 GPRESSAVG: 198750 3.34269e+13 -2.73279e+08 1933.16 -4.69634e+13 7.70914e+07 -1166.59 3.72944e+13 3.94992e+07 14252.9 ENERGY: 198750 7186.9427 13212.3428 5818.7662 91.4137 -31476.7942 99999999.9999 0.0000 0.0000 8430.7349 99999999.9999 301.0174 99999999.9999 99999999.9999 303.1991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198800 3.34269e+13 -2.73278e+08 1656.64 -4.69634e+13 7.7092e+07 -1071.73 3.72944e+13 3.94997e+07 14082.4 GPRESSURE: 198800 3.34269e+13 -2.73278e+08 1665.26 -4.69634e+13 7.70921e+07 -1031.96 3.72944e+13 3.94998e+07 14046.9 PRESSAVG: 198800 3.34269e+13 -2.73278e+08 1680.76 -4.69634e+13 7.70917e+07 -1148.43 3.72944e+13 3.94995e+07 14353.2 GPRESSAVG: 198800 3.34269e+13 -2.73278e+08 1681.32 -4.69634e+13 7.70917e+07 -1147.15 3.72944e+13 3.94995e+07 14346.7 ENERGY: 198800 7191.1286 13248.3235 5808.1529 94.7305 -31482.9838 99999999.9999 0.0000 0.0000 8460.4034 99999999.9999 302.0767 99999999.9999 99999999.9999 303.0708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198850 3.34269e+13 -2.73278e+08 1294.7 -4.69634e+13 7.70915e+07 -1567.83 3.72944e+13 3.95011e+07 14987 GPRESSURE: 198850 3.34269e+13 -2.73278e+08 1356.08 -4.69634e+13 7.70915e+07 -1554.2 3.72944e+13 3.95011e+07 14992.6 PRESSAVG: 198850 3.34269e+13 -2.73279e+08 2071.06 -4.69634e+13 7.70916e+07 -1031.08 3.72944e+13 3.94991e+07 14366.3 GPRESSAVG: 198850 3.34269e+13 -2.73279e+08 2070.27 -4.69634e+13 7.70916e+07 -1033.32 3.72944e+13 3.94991e+07 14367.2 ENERGY: 198850 7198.0975 13158.5993 5797.1479 86.3466 -31451.4860 99999999.9999 0.0000 0.0000 8502.4763 99999999.9999 303.5789 99999999.9999 99999999.9999 303.1532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198900 3.34269e+13 -2.73278e+08 2488.78 -4.69634e+13 7.70917e+07 -1103.38 3.72944e+13 3.94983e+07 15338.4 GPRESSURE: 198900 3.34269e+13 -2.73278e+08 2475.98 -4.69634e+13 7.70917e+07 -1110.51 3.72944e+13 3.94984e+07 15287.1 PRESSAVG: 198900 3.34269e+13 -2.73278e+08 1771.37 -4.69634e+13 7.70914e+07 -1414.32 3.72944e+13 3.94995e+07 14489.5 GPRESSAVG: 198900 3.34269e+13 -2.73278e+08 1771.99 -4.69634e+13 7.70914e+07 -1413.01 3.72944e+13 3.94995e+07 14486.5 ENERGY: 198900 7188.5687 13079.2285 5821.6515 94.2788 -31501.2758 99999999.9999 0.0000 0.0000 8454.8917 99999999.9999 301.8799 99999999.9999 99999999.9999 302.6085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 198950 3.34269e+13 -2.73278e+08 1759.79 -4.69634e+13 7.70914e+07 -1038 3.72944e+13 3.94988e+07 15321.3 GPRESSURE: 198950 3.34269e+13 -2.73279e+08 1716.17 -4.69634e+13 7.70914e+07 -1074.36 3.72944e+13 3.94989e+07 15280.9 PRESSAVG: 198950 3.34269e+13 -2.73278e+08 2000.18 -4.69634e+13 7.70916e+07 -1083.44 3.72944e+13 3.94991e+07 14560.5 GPRESSAVG: 198950 3.34269e+13 -2.73278e+08 1995.5 -4.69634e+13 7.70916e+07 -1083.59 3.72944e+13 3.94991e+07 14552 ENERGY: 198950 7198.2831 13073.8926 5856.5220 96.0838 -31459.6866 99999999.9999 0.0000 0.0000 8408.9316 99999999.9999 300.2389 99999999.9999 99999999.9999 300.6193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199000 3.34269e+13 -2.73279e+08 1777.3 -4.69634e+13 7.70914e+07 -1155.88 3.72944e+13 3.94993e+07 13787.3 GPRESSURE: 199000 3.34269e+13 -2.73279e+08 1814.86 -4.69634e+13 7.70914e+07 -1133.81 3.72944e+13 3.94993e+07 13833.1 PRESSAVG: 199000 3.34269e+13 -2.73279e+08 1915.33 -4.69634e+13 7.70919e+07 -1406.03 3.72944e+13 3.94992e+07 14646.7 GPRESSAVG: 199000 3.34269e+13 -2.73279e+08 1918.37 -4.69634e+13 7.70919e+07 -1412.71 3.72944e+13 3.94992e+07 14647.1 TIMING: 199000 CPU: 6682.57, 0.0335735/step Wall: 6682.57, 0.0335735/step, 0.484951 hours remaining, 71825 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199000 7225.3718 13083.5428 5844.1794 90.6689 -31444.6630 99999999.9999 0.0000 0.0000 8433.2914 99999999.9999 301.1086 99999999.9999 99999999.9999 301.5613 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199050 3.34269e+13 -2.73278e+08 1726.87 -4.69634e+13 7.7092e+07 -974.345 3.72944e+13 3.94992e+07 14577.6 GPRESSURE: 199050 3.34269e+13 -2.73278e+08 1694.28 -4.69634e+13 7.7092e+07 -984.655 3.72944e+13 3.94992e+07 14579.3 PRESSAVG: 199050 3.34269e+13 -2.73279e+08 2020.05 -4.69634e+13 7.70915e+07 -1260.46 3.72944e+13 3.94996e+07 14014.1 GPRESSAVG: 199050 3.34269e+13 -2.73279e+08 2020.02 -4.69634e+13 7.70914e+07 -1259.73 3.72944e+13 3.94996e+07 14010.8 ENERGY: 199050 7257.2463 13091.7485 5847.8925 86.5797 -31490.6124 99999999.9999 0.0000 0.0000 8431.1825 99999999.9999 301.0334 99999999.9999 99999999.9999 301.3114 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199100 3.34269e+13 -2.73279e+08 1939.01 -4.69634e+13 7.70912e+07 -1687.71 3.72944e+13 3.95001e+07 13472.7 GPRESSURE: 199100 3.34269e+13 -2.73279e+08 1868.47 -4.69634e+13 7.70913e+07 -1660.42 3.72944e+13 3.95001e+07 13386.4 PRESSAVG: 199100 3.34269e+13 -2.73279e+08 1922.83 -4.69634e+13 7.70917e+07 -1314.91 3.72944e+13 3.94994e+07 14163.3 GPRESSAVG: 199100 3.34269e+13 -2.73279e+08 1921.31 -4.69634e+13 7.70917e+07 -1310.83 3.72944e+13 3.94994e+07 14155.2 ENERGY: 199100 7217.9800 13013.0585 5784.6227 96.1736 -31461.1840 99999999.9999 0.0000 0.0000 8502.2470 99999999.9999 303.5707 99999999.9999 99999999.9999 301.6724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199150 3.34269e+13 -2.73277e+08 2040.95 -4.69634e+13 7.70913e+07 -1461.58 3.72944e+13 3.94984e+07 14085.7 GPRESSURE: 199150 3.34269e+13 -2.73277e+08 2147.21 -4.69634e+13 7.70913e+07 -1337.27 3.72944e+13 3.94984e+07 14155.9 PRESSAVG: 199150 3.34269e+13 -2.73278e+08 1754.42 -4.69634e+13 7.70912e+07 -1453.68 3.72944e+13 3.94994e+07 14496.5 GPRESSAVG: 199150 3.34269e+13 -2.73278e+08 1754.86 -4.69634e+13 7.70912e+07 -1449.14 3.72944e+13 3.94994e+07 14494.8 ENERGY: 199150 7192.6258 13014.8006 5833.3804 93.0204 -31477.5489 99999999.9999 0.0000 0.0000 8513.1881 99999999.9999 303.9613 99999999.9999 99999999.9999 302.3027 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199200 3.34269e+13 -2.73279e+08 2390.48 -4.69634e+13 7.7092e+07 -1427.22 3.72944e+13 3.9501e+07 14680 GPRESSURE: 199200 3.34269e+13 -2.73279e+08 2473.46 -4.69634e+13 7.7092e+07 -1372.17 3.72944e+13 3.9501e+07 14689.4 PRESSAVG: 199200 3.34269e+13 -2.73279e+08 1942.26 -4.69634e+13 7.70915e+07 -1323.42 3.72944e+13 3.94994e+07 14099.6 GPRESSAVG: 199200 3.34269e+13 -2.73279e+08 1943.9 -4.69634e+13 7.70915e+07 -1323.8 3.72944e+13 3.94994e+07 14099.3 ENERGY: 199200 7221.4322 13020.9091 5851.4739 93.0812 -31459.5515 99999999.9999 0.0000 0.0000 8336.4334 99999999.9999 297.6504 99999999.9999 99999999.9999 300.3051 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199250 3.34269e+13 -2.73279e+08 1566.56 -4.69634e+13 7.70923e+07 -859.056 3.72944e+13 3.94993e+07 14686.8 GPRESSURE: 199250 3.34269e+13 -2.73279e+08 1571.9 -4.69634e+13 7.70924e+07 -868.891 3.72944e+13 3.94993e+07 14627.6 PRESSAVG: 199250 3.34269e+13 -2.73279e+08 2164.29 -4.69634e+13 7.70917e+07 -1075.81 3.72944e+13 3.94996e+07 14191.7 GPRESSAVG: 199250 3.34269e+13 -2.73279e+08 2162.57 -4.69634e+13 7.70916e+07 -1075.77 3.72944e+13 3.94996e+07 14186.1 ENERGY: 199250 7226.4526 12996.9911 5837.9440 95.2369 -31476.9289 99999999.9999 0.0000 0.0000 8356.6884 99999999.9999 298.3736 99999999.9999 99999999.9999 299.3394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199300 3.34269e+13 -2.73278e+08 2068.03 -4.69634e+13 7.70917e+07 -1335.75 3.72944e+13 3.94998e+07 14365.5 GPRESSURE: 199300 3.34269e+13 -2.73278e+08 2072.08 -4.69634e+13 7.70916e+07 -1384.39 3.72944e+13 3.94999e+07 14395.6 PRESSAVG: 199300 3.34269e+13 -2.73279e+08 2178.77 -4.69634e+13 7.70915e+07 -1281.56 3.72944e+13 3.94992e+07 14092.7 GPRESSAVG: 199300 3.34269e+13 -2.73279e+08 2179.51 -4.69634e+13 7.70915e+07 -1281.01 3.72944e+13 3.94992e+07 14089.5 ENERGY: 199300 7173.5391 13061.7814 5818.9667 91.7322 -31493.7276 99999999.9999 0.0000 0.0000 8424.8625 99999999.9999 300.8077 99999999.9999 99999999.9999 299.3290 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199350 3.34269e+13 -2.73278e+08 2457.39 -4.69634e+13 7.70916e+07 -1529.78 3.72944e+13 3.94983e+07 12982.5 GPRESSURE: 199350 3.34269e+13 -2.73278e+08 2425.14 -4.69634e+13 7.70916e+07 -1504.78 3.72944e+13 3.94982e+07 12960.2 PRESSAVG: 199350 3.34269e+13 -2.73278e+08 1954.27 -4.69634e+13 7.70916e+07 -1403.47 3.72944e+13 3.94992e+07 14287.5 GPRESSAVG: 199350 3.34269e+13 -2.73278e+08 1951.19 -4.69634e+13 7.70916e+07 -1407.77 3.72944e+13 3.94992e+07 14284.6 ENERGY: 199350 7132.6035 13045.4021 5817.6023 88.4021 -31480.5813 99999999.9999 0.0000 0.0000 8427.3895 99999999.9999 300.8979 99999999.9999 99999999.9999 298.6724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199400 3.34269e+13 -2.73279e+08 1816.09 -4.69634e+13 7.70917e+07 -1625.22 3.72944e+13 3.94988e+07 14394.3 GPRESSURE: 199400 3.34269e+13 -2.73279e+08 1870.77 -4.69634e+13 7.70916e+07 -1582.43 3.72944e+13 3.94989e+07 14440.3 PRESSAVG: 199400 3.34269e+13 -2.73279e+08 1599.39 -4.69634e+13 7.70917e+07 -1381.91 3.72944e+13 3.94992e+07 14121.7 GPRESSAVG: 199400 3.34269e+13 -2.73279e+08 1604.52 -4.69634e+13 7.70917e+07 -1376.74 3.72944e+13 3.94992e+07 14116.8 ENERGY: 199400 7190.1788 13106.0066 5793.8115 90.3049 -31501.8707 99999999.9999 0.0000 0.0000 8337.5354 99999999.9999 297.6897 99999999.9999 99999999.9999 299.9730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199450 3.34269e+13 -2.73278e+08 2165.87 -4.69634e+13 7.70911e+07 -876.54 3.72944e+13 3.94991e+07 13935.8 GPRESSURE: 199450 3.34269e+13 -2.73278e+08 2102.65 -4.69634e+13 7.70912e+07 -805.588 3.72944e+13 3.9499e+07 14006 PRESSAVG: 199450 3.34269e+13 -2.73279e+08 1988.16 -4.69634e+13 7.70914e+07 -1106.51 3.72944e+13 3.9499e+07 14081.6 GPRESSAVG: 199450 3.34269e+13 -2.73279e+08 1985.05 -4.69634e+13 7.70914e+07 -1110.77 3.72944e+13 3.9499e+07 14079.5 ENERGY: 199450 7204.1834 13096.1710 5800.4285 86.6439 -31488.7804 99999999.9999 0.0000 0.0000 8389.0736 99999999.9999 299.5299 99999999.9999 99999999.9999 299.5319 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199500 3.34269e+13 -2.73279e+08 1481.5 -4.69634e+13 7.70919e+07 -582.685 3.72944e+13 3.95006e+07 13261 GPRESSURE: 199500 3.34269e+13 -2.73279e+08 1535.06 -4.69634e+13 7.70919e+07 -555.999 3.72944e+13 3.95006e+07 13192.1 PRESSAVG: 199500 3.34269e+13 -2.73279e+08 1948.47 -4.69634e+13 7.70912e+07 -1081.5 3.72944e+13 3.94996e+07 14711.5 GPRESSAVG: 199500 3.34269e+13 -2.73279e+08 1947.94 -4.69634e+13 7.70912e+07 -1077.6 3.72944e+13 3.94996e+07 14706 TIMING: 199500 CPU: 6699.4, 0.033672/step Wall: 6699.4, 0.033672/step, 0.481696 hours remaining, 71693 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199500 7211.4100 13020.4268 5861.2270 88.2514 -31488.4617 99999999.9999 0.0000 0.0000 8409.1174 99999999.9999 300.2455 99999999.9999 99999999.9999 300.6724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199550 3.34269e+13 -2.73278e+08 2065.57 -4.69634e+13 7.70914e+07 -1470.59 3.72944e+13 3.94994e+07 15218.9 GPRESSURE: 199550 3.34269e+13 -2.73278e+08 1928.81 -4.69634e+13 7.70914e+07 -1517.64 3.72944e+13 3.94994e+07 15213.3 PRESSAVG: 199550 3.34269e+13 -2.73279e+08 1881.55 -4.69634e+13 7.70916e+07 -1333.53 3.72944e+13 3.94994e+07 14137.2 GPRESSAVG: 199550 3.34269e+13 -2.73279e+08 1883.28 -4.69634e+13 7.70916e+07 -1336.18 3.72944e+13 3.94994e+07 14130.7 ENERGY: 199550 7233.0228 13111.7161 5809.0275 89.8022 -31482.4581 99999999.9999 0.0000 0.0000 8370.8100 99999999.9999 298.8778 99999999.9999 99999999.9999 301.0281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199600 3.34269e+13 -2.73279e+08 1221.02 -4.69634e+13 7.70922e+07 -1344.3 3.72944e+13 3.95007e+07 14228.3 GPRESSURE: 199600 3.34269e+13 -2.73279e+08 1185.17 -4.69634e+13 7.70923e+07 -1319.03 3.72944e+13 3.95007e+07 14300.8 PRESSAVG: 199600 3.34269e+13 -2.73279e+08 1793.74 -4.69634e+13 7.7092e+07 -1372.8 3.72944e+13 3.94996e+07 14556.7 GPRESSAVG: 199600 3.34269e+13 -2.73279e+08 1787.39 -4.69634e+13 7.7092e+07 -1367.49 3.72944e+13 3.94996e+07 14555.3 ENERGY: 199600 7186.2049 13050.0895 5796.1699 86.5166 -31496.3833 99999999.9999 0.0000 0.0000 8521.6772 99999999.9999 304.2644 99999999.9999 99999999.9999 302.0258 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199650 3.34269e+13 -2.73278e+08 1822.8 -4.69634e+13 7.7091e+07 -1156.36 3.72944e+13 3.94982e+07 13405.3 GPRESSURE: 199650 3.34269e+13 -2.73278e+08 1787.74 -4.69634e+13 7.7091e+07 -1129.46 3.72944e+13 3.94982e+07 13377 PRESSAVG: 199650 3.34269e+13 -2.73279e+08 1860.73 -4.69634e+13 7.70916e+07 -1522.47 3.72944e+13 3.94996e+07 14155.5 GPRESSAVG: 199650 3.34269e+13 -2.73279e+08 1862.52 -4.69634e+13 7.70916e+07 -1525.97 3.72944e+13 3.94996e+07 14150.1 ENERGY: 199650 7190.9457 13065.8383 5835.6122 89.8991 -31467.1333 99999999.9999 0.0000 0.0000 8415.6643 99999999.9999 300.4793 99999999.9999 99999999.9999 301.7552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199700 3.34269e+13 -2.73278e+08 2517.75 -4.69634e+13 7.70909e+07 -966.267 3.72944e+13 3.94995e+07 14449.5 GPRESSURE: 199700 3.34269e+13 -2.73278e+08 2563.52 -4.69634e+13 7.70908e+07 -976.95 3.72944e+13 3.94994e+07 14402.4 PRESSAVG: 199700 3.34269e+13 -2.73279e+08 1955.09 -4.69634e+13 7.70915e+07 -1160.12 3.72944e+13 3.94992e+07 14038 GPRESSAVG: 199700 3.34269e+13 -2.73279e+08 1956.84 -4.69634e+13 7.70915e+07 -1157.82 3.72944e+13 3.94992e+07 14032.3 ENERGY: 199700 7155.3550 13062.7478 5861.5583 102.5409 -31505.4387 99999999.9999 0.0000 0.0000 8416.0330 99999999.9999 300.4924 99999999.9999 99999999.9999 300.1342 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199750 3.34269e+13 -2.73278e+08 1950.21 -4.69634e+13 7.70919e+07 -1446.73 3.72944e+13 3.95001e+07 14494.6 GPRESSURE: 199750 3.34269e+13 -2.73278e+08 1964.86 -4.69634e+13 7.70919e+07 -1452.32 3.72944e+13 3.95e+07 14576.4 PRESSAVG: 199750 3.34269e+13 -2.73278e+08 2053.94 -4.69634e+13 7.70917e+07 -1161.46 3.72944e+13 3.94989e+07 14061.9 GPRESSAVG: 199750 3.34269e+13 -2.73278e+08 2056.03 -4.69634e+13 7.70917e+07 -1167.9 3.72944e+13 3.94989e+07 14059.5 ENERGY: 199750 7193.5564 13023.6308 5868.2498 90.5810 -31523.8172 99999999.9999 0.0000 0.0000 8398.5630 99999999.9999 299.8687 99999999.9999 99999999.9999 299.2797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199800 3.34269e+13 -2.73279e+08 1969.23 -4.69634e+13 7.70912e+07 -750.401 3.72944e+13 3.94981e+07 14400 GPRESSURE: 199800 3.34269e+13 -2.73279e+08 1976.11 -4.69634e+13 7.70912e+07 -674.865 3.72944e+13 3.94981e+07 14390.8 PRESSAVG: 199800 3.34269e+13 -2.73279e+08 2039.63 -4.69634e+13 7.70916e+07 -1470.15 3.72944e+13 3.94994e+07 14534.9 GPRESSAVG: 199800 3.34269e+13 -2.73279e+08 2035.99 -4.69634e+13 7.70916e+07 -1463.13 3.72944e+13 3.94994e+07 14530.7 ENERGY: 199800 7234.1640 13025.4505 5834.7900 86.8960 -31470.4574 99999999.9999 0.0000 0.0000 8415.5905 99999999.9999 300.4766 99999999.9999 99999999.9999 299.5759 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199850 3.34269e+13 -2.73278e+08 1688.76 -4.69634e+13 7.7091e+07 -1654.75 3.72944e+13 3.94992e+07 14057.1 GPRESSURE: 199850 3.34269e+13 -2.73278e+08 1762 -4.69634e+13 7.70909e+07 -1602.14 3.72944e+13 3.94992e+07 14045.5 PRESSAVG: 199850 3.34269e+13 -2.73278e+08 1680.72 -4.69634e+13 7.70916e+07 -1180.31 3.72944e+13 3.94991e+07 14280.3 GPRESSAVG: 199850 3.34269e+13 -2.73278e+08 1684.94 -4.69634e+13 7.70916e+07 -1180.81 3.72944e+13 3.94991e+07 14276.9 ENERGY: 199850 7229.8192 13073.8428 5846.0849 89.0080 -31479.1280 99999999.9999 0.0000 0.0000 8328.9649 99999999.9999 297.3837 99999999.9999 99999999.9999 298.5025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199900 3.34269e+13 -2.73278e+08 2326.41 -4.69634e+13 7.70907e+07 -1767.83 3.72944e+13 3.94993e+07 14841.7 GPRESSURE: 199900 3.34269e+13 -2.73278e+08 2303 -4.69634e+13 7.70908e+07 -1786.99 3.72944e+13 3.94992e+07 14848.4 PRESSAVG: 199900 3.34269e+13 -2.73279e+08 2031.67 -4.69634e+13 7.70916e+07 -1406.92 3.72944e+13 3.94996e+07 14400.3 GPRESSAVG: 199900 3.34269e+13 -2.73279e+08 2030.64 -4.69634e+13 7.70916e+07 -1407.95 3.72944e+13 3.94996e+07 14396 ENERGY: 199900 7242.1798 12954.2518 5838.3485 91.7425 -31471.8111 99999999.9999 0.0000 0.0000 8497.7268 99999999.9999 303.4093 99999999.9999 99999999.9999 298.9552 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 199950 3.34269e+13 -2.73279e+08 2084.69 -4.69634e+13 7.70908e+07 -1240.18 3.72944e+13 3.94974e+07 13976.9 GPRESSURE: 199950 3.34269e+13 -2.73279e+08 2077.25 -4.69634e+13 7.70908e+07 -1192.31 3.72944e+13 3.94974e+07 13966 PRESSAVG: 199950 3.34269e+13 -2.73279e+08 2061.52 -4.69634e+13 7.70915e+07 -1341.78 3.72944e+13 3.94993e+07 14563.7 GPRESSAVG: 199950 3.34269e+13 -2.73279e+08 2057.91 -4.69634e+13 7.70915e+07 -1342.78 3.72944e+13 3.94993e+07 14562.4 ENERGY: 199950 7227.6744 12991.2044 5831.9275 88.4973 -31449.0732 99999999.9999 0.0000 0.0000 8419.9562 99999999.9999 300.6325 99999999.9999 99999999.9999 299.9050 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200000 3.34269e+13 -2.73279e+08 1295.49 -4.69634e+13 7.70913e+07 -1128.33 3.72944e+13 3.95007e+07 13147.2 GPRESSURE: 200000 3.34269e+13 -2.73279e+08 1338.79 -4.69634e+13 7.70913e+07 -1099.46 3.72944e+13 3.95008e+07 13185.6 PRESSAVG: 200000 3.34269e+13 -2.73279e+08 1898.86 -4.69634e+13 7.70917e+07 -1157.2 3.72944e+13 3.94989e+07 14249 GPRESSAVG: 200000 3.34269e+13 -2.73279e+08 1900.09 -4.69634e+13 7.70917e+07 -1159.19 3.72944e+13 3.94989e+07 14241.4 TIMING: 200000 CPU: 6716.27, 0.0337361/step Wall: 6716.27, 0.0337361/step, 0.477928 hours remaining, 71884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 7186.5427 13048.5370 5820.3585 86.6132 -31469.9362 99999999.9999 0.0000 0.0000 8391.0584 99999999.9999 299.6007 99999999.9999 99999999.9999 299.9737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200050 3.34269e+13 -2.73278e+08 2282.58 -4.69634e+13 7.70913e+07 -1311.13 3.72944e+13 3.94979e+07 13823.6 GPRESSURE: 200050 3.34269e+13 -2.73278e+08 2350.18 -4.69634e+13 7.70913e+07 -1383.18 3.72944e+13 3.94979e+07 13887.6 PRESSAVG: 200050 3.34269e+13 -2.73278e+08 1953.05 -4.69634e+13 7.70913e+07 -1082.1 3.72944e+13 3.94995e+07 13812.1 GPRESSAVG: 200050 3.34269e+13 -2.73278e+08 1958.97 -4.69634e+13 7.70913e+07 -1077.6 3.72944e+13 3.94995e+07 13813.3 ENERGY: 200050 7168.4783 13007.6204 5838.1586 87.8836 -31488.5957 99999999.9999 0.0000 0.0000 8419.1071 99999999.9999 300.6022 99999999.9999 99999999.9999 300.3318 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200100 3.34269e+13 -2.73279e+08 2615.38 -4.69634e+13 7.70913e+07 -1053.32 3.72944e+13 3.94987e+07 15077.2 GPRESSURE: 200100 3.34269e+13 -2.73279e+08 2564.66 -4.69634e+13 7.70913e+07 -1075.66 3.72944e+13 3.94986e+07 15083.6 PRESSAVG: 200100 3.34269e+13 -2.73278e+08 1960.86 -4.69634e+13 7.70915e+07 -1364.06 3.72944e+13 3.9499e+07 14425 GPRESSAVG: 200100 3.34269e+13 -2.73278e+08 1952.44 -4.69634e+13 7.70915e+07 -1366 3.72944e+13 3.9499e+07 14422.7 ENERGY: 200100 7151.1685 13047.8512 5840.4736 98.1194 -31521.9212 99999999.9999 0.0000 0.0000 8451.4800 99999999.9999 301.7581 99999999.9999 99999999.9999 299.6857 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200150 3.34269e+13 -2.73279e+08 1877.85 -4.69634e+13 7.70916e+07 -1432.51 3.72944e+13 3.9499e+07 15447.6 GPRESSURE: 200150 3.34269e+13 -2.73279e+08 1827.19 -4.69634e+13 7.70916e+07 -1434.53 3.72944e+13 3.94991e+07 15442.4 PRESSAVG: 200150 3.34269e+13 -2.73279e+08 1819.2 -4.69634e+13 7.70915e+07 -1302.99 3.72944e+13 3.94994e+07 14591.8 GPRESSAVG: 200150 3.34269e+13 -2.73279e+08 1821.53 -4.69634e+13 7.70915e+07 -1304.15 3.72944e+13 3.94994e+07 14584.4 ENERGY: 200150 7177.7083 13030.6951 5862.2683 101.0759 -31499.7020 99999999.9999 0.0000 0.0000 8386.6075 99999999.9999 299.4418 99999999.9999 99999999.9999 299.3526 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200200 3.34269e+13 -2.73279e+08 1857.98 -4.69634e+13 7.70909e+07 -1261.17 3.72944e+13 3.94991e+07 13713.9 GPRESSURE: 200200 3.34269e+13 -2.73279e+08 1817.55 -4.69634e+13 7.7091e+07 -1316.89 3.72944e+13 3.9499e+07 13718.8 PRESSAVG: 200200 3.34269e+13 -2.73279e+08 1751.69 -4.69634e+13 7.70916e+07 -1125.89 3.72944e+13 3.94992e+07 14107.3 GPRESSAVG: 200200 3.34269e+13 -2.73279e+08 1756.97 -4.69634e+13 7.70916e+07 -1124.06 3.72944e+13 3.94992e+07 14105.3 ENERGY: 200200 7189.2936 13115.9381 5840.1738 90.7880 -31508.8815 99999999.9999 0.0000 0.0000 8454.2104 99999999.9999 301.8556 99999999.9999 99999999.9999 300.8769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200250 3.34269e+13 -2.73278e+08 1929.57 -4.69634e+13 7.70921e+07 -1050.77 3.72944e+13 3.94985e+07 14510.4 GPRESSURE: 200250 3.34269e+13 -2.73278e+08 1905.46 -4.69634e+13 7.7092e+07 -1076.8 3.72944e+13 3.94985e+07 14577.1 PRESSAVG: 200250 3.34269e+13 -2.73278e+08 1731.01 -4.69634e+13 7.70914e+07 -1367.77 3.72944e+13 3.94991e+07 13993.4 GPRESSAVG: 200250 3.34269e+13 -2.73278e+08 1723.11 -4.69634e+13 7.70914e+07 -1370.97 3.72944e+13 3.94991e+07 13991.2 ENERGY: 200250 7196.1210 13052.5672 5826.8493 87.5670 -31481.4914 99999999.9999 0.0000 0.0000 8515.4861 99999999.9999 304.0434 99999999.9999 99999999.9999 303.1318 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200300 3.34269e+13 -2.73279e+08 1509.92 -4.69634e+13 7.70912e+07 -1237.26 3.72944e+13 3.94994e+07 13939.9 GPRESSURE: 200300 3.34269e+13 -2.73279e+08 1570.46 -4.69634e+13 7.70912e+07 -1198.49 3.72944e+13 3.94995e+07 13947.7 PRESSAVG: 200300 3.34269e+13 -2.73278e+08 2070.33 -4.69634e+13 7.70917e+07 -1445.15 3.72944e+13 3.94995e+07 14242 GPRESSAVG: 200300 3.34269e+13 -2.73278e+08 2074.66 -4.69634e+13 7.70917e+07 -1443.37 3.72944e+13 3.94995e+07 14237.3 ENERGY: 200300 7191.6474 13111.5878 5814.7080 100.4155 -31500.8471 99999999.9999 0.0000 0.0000 8495.6456 99999999.9999 303.3350 99999999.9999 99999999.9999 302.5199 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200350 3.34269e+13 -2.73279e+08 2166.96 -4.69634e+13 7.70924e+07 -993.025 3.72944e+13 3.9501e+07 14860.7 GPRESSURE: 200350 3.34269e+13 -2.73279e+08 2152 -4.69634e+13 7.70924e+07 -1026.92 3.72944e+13 3.95009e+07 14841.8 PRESSAVG: 200350 3.34269e+13 -2.73279e+08 2026.38 -4.69634e+13 7.70917e+07 -1156.51 3.72944e+13 3.94996e+07 14232 GPRESSAVG: 200350 3.34269e+13 -2.73279e+08 2023.96 -4.69634e+13 7.70917e+07 -1155.27 3.72944e+13 3.94996e+07 14228.3 ENERGY: 200350 7195.6350 13237.4819 5815.6580 96.2551 -31506.5559 99999999.9999 0.0000 0.0000 8390.6133 99999999.9999 299.5848 99999999.9999 99999999.9999 301.7883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6755.76 LOAD: AVG 3.03088 MAX 3.32645 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.987317 LDB: TIME 6755.76 LOAD: AVG 3.03088 MAX 3.08676 PROXIES: TOTAL 471 MAXPE 14 MAXPATCH 8 Refine 0.987317 PRESSURE: 200400 3.34269e+13 -2.73278e+08 1787.34 -4.69634e+13 7.70913e+07 -1971.84 3.72944e+13 3.94989e+07 14292.3 GPRESSURE: 200400 3.34269e+13 -2.73278e+08 1681.47 -4.69634e+13 7.70912e+07 -1958.72 3.72944e+13 3.94989e+07 14350.7 PRESSAVG: 200400 3.34269e+13 -2.73279e+08 1972.4 -4.69634e+13 7.70917e+07 -1161.68 3.72944e+13 3.94991e+07 14280.4 GPRESSAVG: 200400 3.34269e+13 -2.73279e+08 1973.71 -4.69634e+13 7.70917e+07 -1160.55 3.72944e+13 3.94991e+07 14275.7 ENERGY: 200400 7234.8683 13070.8134 5793.6367 86.4024 -31471.8556 99999999.9999 0.0000 0.0000 8537.0730 99999999.9999 304.8141 99999999.9999 99999999.9999 303.3532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200450 3.34269e+13 -2.73279e+08 1486.15 -4.69634e+13 7.70914e+07 -542.704 3.72944e+13 3.94984e+07 14016 GPRESSURE: 200450 3.34269e+13 -2.73279e+08 1455.32 -4.69634e+13 7.70914e+07 -547.715 3.72944e+13 3.94984e+07 14033.8 PRESSAVG: 200450 3.34269e+13 -2.73278e+08 1857.84 -4.69634e+13 7.70916e+07 -1482.63 3.72944e+13 3.94994e+07 14403.6 GPRESSAVG: 200450 3.34269e+13 -2.73278e+08 1853.82 -4.69634e+13 7.70916e+07 -1486.81 3.72944e+13 3.94994e+07 14406.2 ENERGY: 200450 7230.6289 13103.7066 5795.7945 94.4674 -31465.9452 99999999.9999 0.0000 0.0000 8423.8281 99999999.9999 300.7708 99999999.9999 99999999.9999 302.6817 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200500 3.34269e+13 -2.73278e+08 1613.65 -4.69634e+13 7.70912e+07 -1216.57 3.72944e+13 3.9501e+07 13476.8 GPRESSURE: 200500 3.34269e+13 -2.73278e+08 1654.85 -4.69634e+13 7.70912e+07 -1177.48 3.72944e+13 3.95009e+07 13489.7 PRESSAVG: 200500 3.34269e+13 -2.73278e+08 1844.7 -4.69634e+13 7.70915e+07 -1408.6 3.72944e+13 3.94994e+07 14461.8 GPRESSAVG: 200500 3.34269e+13 -2.73278e+08 1850 -4.69634e+13 7.70915e+07 -1404.33 3.72944e+13 3.94994e+07 14455 TIMING: 200500 CPU: 6733.17, 0.0337942/step Wall: 6733.17, 0.0337942/step, 0.474058 hours remaining, 71872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200500 7175.4320 13155.4908 5851.1351 89.2583 -31468.5857 99999999.9999 0.0000 0.0000 8397.9384 99999999.9999 299.8464 99999999.9999 99999999.9999 301.8532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200550 3.34269e+13 -2.73278e+08 1627.32 -4.69634e+13 7.70916e+07 -1378.54 3.72944e+13 3.94998e+07 14142.6 GPRESSURE: 200550 3.34269e+13 -2.73278e+08 1630.75 -4.69634e+13 7.70916e+07 -1464.84 3.72944e+13 3.94998e+07 14139.5 PRESSAVG: 200550 3.34269e+13 -2.73279e+08 1832.9 -4.69634e+13 7.70913e+07 -1340.12 3.72944e+13 3.94989e+07 14023.4 GPRESSAVG: 200550 3.34269e+13 -2.73279e+08 1827.14 -4.69634e+13 7.70913e+07 -1339.17 3.72944e+13 3.94989e+07 14020.2 ENERGY: 200550 7207.6040 12997.8854 5822.9869 92.3839 -31440.6589 99999999.9999 0.0000 0.0000 8526.5498 99999999.9999 304.4384 99999999.9999 99999999.9999 301.8782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200600 3.34269e+13 -2.73279e+08 1935.94 -4.69634e+13 7.70906e+07 -1091.28 3.72944e+13 3.94987e+07 14313.4 GPRESSURE: 200600 3.34269e+13 -2.73279e+08 1864.4 -4.69634e+13 7.70906e+07 -1112.25 3.72944e+13 3.94988e+07 14273.9 PRESSAVG: 200600 3.34269e+13 -2.73279e+08 1721.95 -4.69634e+13 7.70915e+07 -1037.33 3.72944e+13 3.94995e+07 14145.3 GPRESSAVG: 200600 3.34269e+13 -2.73279e+08 1723.08 -4.69634e+13 7.70915e+07 -1036.86 3.72944e+13 3.94995e+07 14143.2 ENERGY: 200600 7162.3887 13141.0646 5795.7238 88.5759 -31459.0887 99999999.9999 0.0000 0.0000 8461.7357 99999999.9999 302.1242 99999999.9999 99999999.9999 301.4704 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200650 3.34269e+13 -2.73279e+08 1588.02 -4.69634e+13 7.70913e+07 -1424.36 3.72944e+13 3.94995e+07 14376.3 GPRESSURE: 200650 3.34269e+13 -2.73279e+08 1515.25 -4.69634e+13 7.70914e+07 -1433.47 3.72944e+13 3.94996e+07 14354.6 PRESSAVG: 200650 3.34269e+13 -2.73278e+08 1955.82 -4.69634e+13 7.70911e+07 -1005.65 3.72944e+13 3.94994e+07 14428.3 GPRESSAVG: 200650 3.34269e+13 -2.73278e+08 1954.97 -4.69634e+13 7.70911e+07 -1003.96 3.72944e+13 3.94994e+07 14424.8 ENERGY: 200650 7214.2466 13102.9767 5781.8917 91.6679 -31471.3290 99999999.9999 0.0000 0.0000 8488.8267 99999999.9999 303.0915 99999999.9999 99999999.9999 301.3777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200700 3.34269e+13 -2.73279e+08 2094.98 -4.69634e+13 7.70917e+07 -1405.68 3.72944e+13 3.94993e+07 14972.8 GPRESSURE: 200700 3.34269e+13 -2.73279e+08 2116.89 -4.69634e+13 7.70918e+07 -1472.06 3.72944e+13 3.94994e+07 14876.3 PRESSAVG: 200700 3.34269e+13 -2.73279e+08 1668.77 -4.69634e+13 7.70914e+07 -1376.2 3.72944e+13 3.94994e+07 14512.5 GPRESSAVG: 200700 3.34269e+13 -2.73279e+08 1670.65 -4.69634e+13 7.70914e+07 -1374.45 3.72944e+13 3.94994e+07 14507.8 ENERGY: 200700 7255.3823 13189.3682 5812.9581 87.2547 -31478.2319 99999999.9999 0.0000 0.0000 8430.4513 99999999.9999 301.0072 99999999.9999 99999999.9999 303.2312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200750 3.34269e+13 -2.73279e+08 1661.39 -4.69634e+13 7.7091e+07 -538.815 3.72944e+13 3.94974e+07 14066.2 GPRESSURE: 200750 3.34269e+13 -2.73279e+08 1674.65 -4.69634e+13 7.7091e+07 -500.611 3.72944e+13 3.94973e+07 14070.1 PRESSAVG: 200750 3.34269e+13 -2.73279e+08 1932.38 -4.69634e+13 7.70917e+07 -1378.93 3.72944e+13 3.94993e+07 14074.2 GPRESSAVG: 200750 3.34269e+13 -2.73279e+08 1934.82 -4.69634e+13 7.70917e+07 -1384.23 3.72944e+13 3.94993e+07 14068.1 ENERGY: 200750 7271.4937 13101.9391 5806.4846 91.4143 -31490.6500 99999999.9999 0.0000 0.0000 8516.7515 99999999.9999 304.0886 99999999.9999 99999999.9999 302.0896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200800 3.34269e+13 -2.73279e+08 2356.84 -4.69634e+13 7.70912e+07 -1718.64 3.72944e+13 3.94993e+07 14005.9 GPRESSURE: 200800 3.34269e+13 -2.73279e+08 2314.97 -4.69634e+13 7.70912e+07 -1752.49 3.72944e+13 3.94994e+07 14032.3 PRESSAVG: 200800 3.34269e+13 -2.73279e+08 1957.39 -4.69634e+13 7.70913e+07 -1246.08 3.72944e+13 3.94991e+07 13873.9 GPRESSAVG: 200800 3.34269e+13 -2.73279e+08 1954.46 -4.69634e+13 7.70913e+07 -1241.34 3.72944e+13 3.94991e+07 13876.2 ENERGY: 200800 7169.0917 13028.9195 5848.7937 87.0113 -31494.9762 99999999.9999 0.0000 0.0000 8521.0247 99999999.9999 304.2411 99999999.9999 99999999.9999 303.2997 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200850 3.34269e+13 -2.73278e+08 1427.37 -4.69634e+13 7.70912e+07 -1572.32 3.72944e+13 3.95003e+07 13757.7 GPRESSURE: 200850 3.34269e+13 -2.73278e+08 1385.36 -4.69634e+13 7.70912e+07 -1585.6 3.72944e+13 3.95004e+07 13785.9 PRESSAVG: 200850 3.34269e+13 -2.73278e+08 1826.94 -4.69634e+13 7.70916e+07 -1466.65 3.72944e+13 3.94994e+07 14297.4 GPRESSAVG: 200850 3.34269e+13 -2.73278e+08 1832.76 -4.69634e+13 7.70916e+07 -1466.02 3.72944e+13 3.94994e+07 14293.2 ENERGY: 200850 7231.0355 12907.2137 5804.8150 100.5547 -31467.6816 99999999.9999 0.0000 0.0000 8541.1665 99999999.9999 304.9603 99999999.9999 99999999.9999 302.5772 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200900 3.34269e+13 -2.73278e+08 2191.16 -4.69634e+13 7.70924e+07 -618.263 3.72944e+13 3.95012e+07 13405.3 GPRESSURE: 200900 3.34269e+13 -2.73278e+08 2251.79 -4.69634e+13 7.70924e+07 -639.147 3.72944e+13 3.95011e+07 13461.4 PRESSAVG: 200900 3.34269e+13 -2.73278e+08 2020.67 -4.69634e+13 7.70917e+07 -1140.55 3.72944e+13 3.94993e+07 14427.8 GPRESSAVG: 200900 3.34269e+13 -2.73278e+08 2016.12 -4.69634e+13 7.70917e+07 -1139.38 3.72944e+13 3.94993e+07 14429.1 ENERGY: 200900 7208.8724 13122.8887 5798.1458 96.7056 -31433.7713 99999999.9999 0.0000 0.0000 8380.1663 99999999.9999 299.2118 99999999.9999 99999999.9999 301.0369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 200950 3.34269e+13 -2.73279e+08 2211.86 -4.69634e+13 7.7092e+07 -1631.26 3.72944e+13 3.95e+07 14444 GPRESSURE: 200950 3.34269e+13 -2.73279e+08 2265.29 -4.69634e+13 7.70919e+07 -1618.48 3.72944e+13 3.94999e+07 14487.6 PRESSAVG: 200950 3.34269e+13 -2.73279e+08 2230.47 -4.69634e+13 7.70916e+07 -1241.85 3.72944e+13 3.94993e+07 14591.8 GPRESSAVG: 200950 3.34269e+13 -2.73279e+08 2231.64 -4.69634e+13 7.70916e+07 -1243.13 3.72944e+13 3.94994e+07 14586.1 ENERGY: 200950 7282.6472 12998.4881 5841.5051 89.5385 -31498.6376 99999999.9999 0.0000 0.0000 8450.2229 99999999.9999 301.7132 99999999.9999 99999999.9999 301.5120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201000 3.34269e+13 -2.73278e+08 2222.35 -4.69634e+13 7.70925e+07 -1498.99 3.72944e+13 3.94995e+07 14342.9 GPRESSURE: 201000 3.34269e+13 -2.73278e+08 2173.02 -4.69634e+13 7.70924e+07 -1410.91 3.72944e+13 3.94995e+07 14399.7 PRESSAVG: 201000 3.34269e+13 -2.73279e+08 1774.81 -4.69634e+13 7.70915e+07 -1283.44 3.72944e+13 3.94998e+07 14276.5 GPRESSAVG: 201000 3.34269e+13 -2.73279e+08 1772.59 -4.69634e+13 7.70915e+07 -1278.47 3.72944e+13 3.94998e+07 14273.6 TIMING: 201000 CPU: 6749.95, 0.0335631/step Wall: 6749.95, 0.0335631/step, 0.466155 hours remaining, 71884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 201000 7209.2014 13170.7386 5806.5074 97.6723 -31508.6966 99999999.9999 0.0000 0.0000 8402.1621 99999999.9999 299.9972 99999999.9999 99999999.9999 302.3878 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201050 3.34269e+13 -2.73278e+08 2388.9 -4.69634e+13 7.70911e+07 -1334.94 3.72944e+13 3.94998e+07 13914.6 GPRESSURE: 201050 3.34269e+13 -2.73279e+08 2338.97 -4.69634e+13 7.70911e+07 -1357.38 3.72944e+13 3.94997e+07 13825.9 PRESSAVG: 201050 3.34269e+13 -2.73279e+08 1735.28 -4.69634e+13 7.70917e+07 -1001.24 3.72944e+13 3.94991e+07 14117.6 GPRESSAVG: 201050 3.34269e+13 -2.73279e+08 1734.27 -4.69634e+13 7.70917e+07 -1006.52 3.72944e+13 3.94991e+07 14113.7 ENERGY: 201050 7196.2732 13039.8056 5827.1816 86.2051 -31471.4027 99999999.9999 0.0000 0.0000 8429.4862 99999999.9999 300.9728 99999999.9999 99999999.9999 300.9304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201100 3.34269e+13 -2.73279e+08 2031.33 -4.69634e+13 7.70911e+07 -1467.38 3.72944e+13 3.94996e+07 14570.7 GPRESSURE: 201100 3.34269e+13 -2.73279e+08 2023.13 -4.69634e+13 7.70912e+07 -1464.67 3.72944e+13 3.94995e+07 14511.6 PRESSAVG: 201100 3.34269e+13 -2.73278e+08 2262.52 -4.69634e+13 7.70914e+07 -1299.67 3.72944e+13 3.94994e+07 14356.4 GPRESSAVG: 201100 3.34269e+13 -2.73278e+08 2264.76 -4.69634e+13 7.70914e+07 -1301.21 3.72944e+13 3.94994e+07 14349.8 ENERGY: 201100 7184.1667 13056.0021 5817.5159 87.7771 -31469.8603 99999999.9999 0.0000 0.0000 8411.2562 99999999.9999 300.3219 99999999.9999 99999999.9999 299.5218 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201150 3.34269e+13 -2.73278e+08 1786.35 -4.69634e+13 7.70912e+07 -1008.9 3.72944e+13 3.94993e+07 15686.7 GPRESSURE: 201150 3.34269e+13 -2.73278e+08 1850.72 -4.69634e+13 7.70913e+07 -1085.77 3.72944e+13 3.94993e+07 15674.9 PRESSAVG: 201150 3.34269e+13 -2.73279e+08 1799.78 -4.69634e+13 7.70913e+07 -1335.77 3.72944e+13 3.94991e+07 14340.6 GPRESSAVG: 201150 3.34269e+13 -2.73279e+08 1800.11 -4.69634e+13 7.70913e+07 -1333.87 3.72944e+13 3.94991e+07 14340.2 ENERGY: 201150 7154.1073 13110.2755 5818.7992 92.6147 -31492.1113 99999999.9999 0.0000 0.0000 8405.1870 99999999.9999 300.1052 99999999.9999 99999999.9999 300.1843 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201200 3.34269e+13 -2.73279e+08 1482.67 -4.69634e+13 7.70918e+07 -638.867 3.72944e+13 3.94985e+07 14032.8 GPRESSURE: 201200 3.34269e+13 -2.73279e+08 1548 -4.69634e+13 7.70918e+07 -634.462 3.72944e+13 3.94984e+07 14034.7 PRESSAVG: 201200 3.34269e+13 -2.73278e+08 1786.28 -4.69634e+13 7.70916e+07 -961.22 3.72944e+13 3.94994e+07 14116.4 GPRESSAVG: 201200 3.34269e+13 -2.73278e+08 1786.62 -4.69634e+13 7.70916e+07 -963.764 3.72944e+13 3.94994e+07 14110.9 ENERGY: 201200 7218.0728 13033.2310 5806.3350 88.8646 -31462.3974 99999999.9999 0.0000 0.0000 8463.4778 99999999.9999 302.1864 99999999.9999 99999999.9999 300.7479 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201250 3.34269e+13 -2.73279e+08 1755.24 -4.69634e+13 7.70913e+07 -591.615 3.72944e+13 3.9498e+07 14697.4 GPRESSURE: 201250 3.34269e+13 -2.73279e+08 1748.54 -4.69634e+13 7.70913e+07 -562.457 3.72944e+13 3.9498e+07 14662.9 PRESSAVG: 201250 3.34269e+13 -2.73278e+08 1922.48 -4.69634e+13 7.70914e+07 -1478.72 3.72944e+13 3.94992e+07 14325.6 GPRESSAVG: 201250 3.34269e+13 -2.73278e+08 1925.26 -4.69634e+13 7.70914e+07 -1480.73 3.72944e+13 3.94992e+07 14321.1 ENERGY: 201250 7210.2211 13062.3507 5811.0722 99.9250 -31489.9449 99999999.9999 0.0000 0.0000 8357.9881 99999999.9999 298.4200 99999999.9999 99999999.9999 299.3005 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201300 3.34269e+13 -2.73279e+08 2044.42 -4.69634e+13 7.70919e+07 -1861.73 3.72944e+13 3.95004e+07 13608.2 GPRESSURE: 201300 3.34269e+13 -2.73279e+08 2054.98 -4.69634e+13 7.7092e+07 -1865.87 3.72944e+13 3.95004e+07 13630.1 PRESSAVG: 201300 3.34269e+13 -2.73279e+08 1863.77 -4.69634e+13 7.70917e+07 -1083.72 3.72944e+13 3.94992e+07 14230.1 GPRESSAVG: 201300 3.34269e+13 -2.73279e+08 1861.24 -4.69634e+13 7.70917e+07 -1081.86 3.72944e+13 3.94992e+07 14229.4 ENERGY: 201300 7196.2873 13052.4643 5824.8076 101.9186 -31492.6158 99999999.9999 0.0000 0.0000 8310.5062 99999999.9999 296.7246 99999999.9999 99999999.9999 300.5448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201350 3.34269e+13 -2.73279e+08 1286.25 -4.69634e+13 7.70917e+07 -910.739 3.72944e+13 3.94991e+07 14301.5 GPRESSURE: 201350 3.34269e+13 -2.73279e+08 1367.11 -4.69634e+13 7.70917e+07 -853.236 3.72944e+13 3.94991e+07 14218.3 PRESSAVG: 201350 3.34269e+13 -2.73279e+08 1702.33 -4.69634e+13 7.70916e+07 -1156.05 3.72944e+13 3.94994e+07 14443 GPRESSAVG: 201350 3.34269e+13 -2.73279e+08 1702.8 -4.69634e+13 7.70916e+07 -1154.09 3.72944e+13 3.94994e+07 14437.5 ENERGY: 201350 7277.2182 13164.9936 5813.6378 89.3027 -31490.8996 99999999.9999 0.0000 0.0000 8262.9598 99999999.9999 295.0270 99999999.9999 99999999.9999 299.7652 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201400 3.34269e+13 -2.73279e+08 2088.05 -4.69634e+13 7.70916e+07 -1739.32 3.72944e+13 3.94987e+07 13403.4 GPRESSURE: 201400 3.34269e+13 -2.73279e+08 2105.73 -4.69634e+13 7.70916e+07 -1720.61 3.72944e+13 3.94987e+07 13359.5 PRESSAVG: 201400 3.34269e+13 -2.73279e+08 1866.73 -4.69634e+13 7.70915e+07 -1312.92 3.72944e+13 3.94993e+07 14153.8 GPRESSAVG: 201400 3.34269e+13 -2.73279e+08 1861.68 -4.69634e+13 7.70915e+07 -1313.44 3.72944e+13 3.94993e+07 14147.5 ENERGY: 201400 7275.5527 13119.1864 5818.9674 80.4767 -31470.0304 99999999.9999 0.0000 0.0000 8324.8998 99999999.9999 297.2386 99999999.9999 99999999.9999 299.4834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201450 3.34269e+13 -2.73278e+08 2232.24 -4.69634e+13 7.70909e+07 -1536.28 3.72944e+13 3.94989e+07 15728.7 GPRESSURE: 201450 3.34269e+13 -2.73278e+08 2173.67 -4.69634e+13 7.70909e+07 -1509.82 3.72944e+13 3.94989e+07 15772.5 PRESSAVG: 201450 3.34269e+13 -2.73279e+08 2308.9 -4.69634e+13 7.70914e+07 -1402.36 3.72944e+13 3.9499e+07 14398.1 GPRESSAVG: 201450 3.34269e+13 -2.73279e+08 2311.42 -4.69634e+13 7.70914e+07 -1400.62 3.72944e+13 3.9499e+07 14397.7 ENERGY: 201450 7159.2919 13094.7800 5773.7469 92.7580 -31447.8778 99999999.9999 0.0000 0.0000 8388.0483 99999999.9999 299.4933 99999999.9999 99999999.9999 301.3409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201500 3.34269e+13 -2.73278e+08 2275.28 -4.69634e+13 7.70926e+07 -1340.18 3.72944e+13 3.94998e+07 15257.2 GPRESSURE: 201500 3.34269e+13 -2.73278e+08 2343.53 -4.69634e+13 7.70925e+07 -1353.92 3.72944e+13 3.94997e+07 15215.2 PRESSAVG: 201500 3.34269e+13 -2.73279e+08 2100.97 -4.69634e+13 7.70918e+07 -1482.34 3.72944e+13 3.94991e+07 14138.8 GPRESSAVG: 201500 3.34269e+13 -2.73279e+08 2101.46 -4.69634e+13 7.70918e+07 -1482.29 3.72944e+13 3.94991e+07 14134.9 TIMING: 201500 CPU: 6766.81, 0.0337102/step Wall: 6766.81, 0.0337102/step, 0.463515 hours remaining, 71859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 201500 7220.7633 13128.5012 5771.5671 93.0973 -31450.0355 99999999.9999 0.0000 0.0000 8392.4976 99999999.9999 299.6521 99999999.9999 99999999.9999 300.3528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201550 3.34269e+13 -2.73278e+08 1616.28 -4.69634e+13 7.70918e+07 -1074.28 3.72944e+13 3.94996e+07 13831.4 GPRESSURE: 201550 3.34269e+13 -2.73278e+08 1584.91 -4.69634e+13 7.70918e+07 -1035.16 3.72944e+13 3.94996e+07 13758.6 PRESSAVG: 201550 3.34269e+13 -2.73279e+08 1720.58 -4.69634e+13 7.70918e+07 -1297.35 3.72944e+13 3.94995e+07 14334.7 GPRESSAVG: 201550 3.34269e+13 -2.73279e+08 1716.41 -4.69634e+13 7.70918e+07 -1299.17 3.72944e+13 3.94995e+07 14329.5 ENERGY: 201550 7150.2902 13018.5243 5825.2447 84.6816 -31441.4577 99999999.9999 0.0000 0.0000 8427.0680 99999999.9999 300.8864 99999999.9999 99999999.9999 300.4609 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201600 3.34269e+13 -2.73279e+08 2837.71 -4.69634e+13 7.70925e+07 -1186.13 3.72944e+13 3.94992e+07 14211.4 GPRESSURE: 201600 3.34269e+13 -2.73279e+08 2831.75 -4.69634e+13 7.70925e+07 -1142.99 3.72944e+13 3.94992e+07 14211.2 PRESSAVG: 201600 3.34269e+13 -2.73279e+08 1847.07 -4.69634e+13 7.70918e+07 -921.622 3.72944e+13 3.94998e+07 13885.2 GPRESSAVG: 201600 3.34269e+13 -2.73279e+08 1849.72 -4.69634e+13 7.70918e+07 -921.915 3.72944e+13 3.94998e+07 13883.2 ENERGY: 201600 7192.5438 13047.0312 5836.3519 93.4926 -31477.0533 99999999.9999 0.0000 0.0000 8239.3730 99999999.9999 294.1848 99999999.9999 99999999.9999 297.4156 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201650 3.34269e+13 -2.73279e+08 2131.92 -4.69634e+13 7.70926e+07 -1447.34 3.72944e+13 3.94997e+07 14794.4 GPRESSURE: 201650 3.34269e+13 -2.73279e+08 2140.59 -4.69634e+13 7.70926e+07 -1467.91 3.72944e+13 3.94997e+07 14746.8 PRESSAVG: 201650 3.34269e+13 -2.73278e+08 2041.43 -4.69634e+13 7.7092e+07 -1429.01 3.72944e+13 3.9499e+07 14370.7 GPRESSAVG: 201650 3.34269e+13 -2.73278e+08 2043.03 -4.69634e+13 7.7092e+07 -1432.73 3.72944e+13 3.9499e+07 14364.8 ENERGY: 201650 7178.0558 12969.4287 5804.4650 87.8102 -31461.8540 99999999.9999 0.0000 0.0000 8420.8146 99999999.9999 300.6632 99999999.9999 99999999.9999 298.1868 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201700 3.34269e+13 -2.73279e+08 1827.2 -4.69634e+13 7.70912e+07 -1659.07 3.72944e+13 3.94995e+07 13582.5 GPRESSURE: 201700 3.34269e+13 -2.73279e+08 1827.38 -4.69634e+13 7.70912e+07 -1614.67 3.72944e+13 3.94996e+07 13579.5 PRESSAVG: 201700 3.34269e+13 -2.73279e+08 1916.46 -4.69634e+13 7.70915e+07 -1099.46 3.72944e+13 3.94997e+07 14024 GPRESSAVG: 201700 3.34269e+13 -2.73279e+08 1912.66 -4.69634e+13 7.70915e+07 -1096.34 3.72944e+13 3.94997e+07 14018.5 ENERGY: 201700 7248.2078 13081.4330 5775.9394 85.6771 -31482.0662 99999999.9999 0.0000 0.0000 8390.5122 99999999.9999 299.5812 99999999.9999 99999999.9999 299.6802 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201750 3.34269e+13 -2.73278e+08 2369.7 -4.69634e+13 7.70913e+07 -1514.73 3.72944e+13 3.9499e+07 14481.4 GPRESSURE: 201750 3.34269e+13 -2.73278e+08 2412.7 -4.69634e+13 7.70912e+07 -1479.94 3.72944e+13 3.9499e+07 14465.7 PRESSAVG: 201750 3.34269e+13 -2.73278e+08 1783.98 -4.69634e+13 7.70913e+07 -1550.2 3.72944e+13 3.94991e+07 14250.9 GPRESSAVG: 201750 3.34269e+13 -2.73278e+08 1781.02 -4.69634e+13 7.70913e+07 -1551.31 3.72944e+13 3.94991e+07 14247.2 ENERGY: 201750 7250.1981 13021.5580 5799.2843 82.3117 -31484.2844 99999999.9999 0.0000 0.0000 8407.5349 99999999.9999 300.1890 99999999.9999 99999999.9999 300.0011 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201800 3.34269e+13 -2.7328e+08 2085.04 -4.69634e+13 7.70913e+07 -931.604 3.72944e+13 3.94989e+07 14908.7 GPRESSURE: 201800 3.34269e+13 -2.7328e+08 2094.31 -4.69634e+13 7.70913e+07 -868.855 3.72944e+13 3.94988e+07 15007.5 PRESSAVG: 201800 3.34269e+13 -2.73279e+08 2047.02 -4.69634e+13 7.70914e+07 -1389.94 3.72944e+13 3.94993e+07 14300.6 GPRESSAVG: 201800 3.34269e+13 -2.73279e+08 2053.37 -4.69634e+13 7.70914e+07 -1391.81 3.72944e+13 3.94993e+07 14301.7 ENERGY: 201800 7181.7824 13131.8442 5819.0559 83.3253 -31462.4433 99999999.9999 0.0000 0.0000 8379.3118 99999999.9999 299.1813 99999999.9999 99999999.9999 299.7443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201850 3.34269e+13 -2.73278e+08 1759.8 -4.69634e+13 7.70909e+07 -861.107 3.72944e+13 3.94998e+07 14275.7 GPRESSURE: 201850 3.34269e+13 -2.73278e+08 1665.45 -4.69634e+13 7.70909e+07 -844.734 3.72944e+13 3.94997e+07 14270.1 PRESSAVG: 201850 3.34269e+13 -2.73279e+08 1823.01 -4.69634e+13 7.70911e+07 -1167.15 3.72944e+13 3.94992e+07 14174.2 GPRESSAVG: 201850 3.34269e+13 -2.73279e+08 1818.04 -4.69634e+13 7.70911e+07 -1163.98 3.72944e+13 3.94992e+07 14166.1 ENERGY: 201850 7201.8147 13079.9123 5790.9478 101.5601 -31481.5161 99999999.9999 0.0000 0.0000 8477.4831 99999999.9999 302.6865 99999999.9999 99999999.9999 299.6124 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201900 3.34269e+13 -2.73279e+08 2096.98 -4.69634e+13 7.70912e+07 -1806.12 3.72944e+13 3.94989e+07 14636.8 GPRESSURE: 201900 3.34269e+13 -2.73279e+08 2128.83 -4.69634e+13 7.7091e+07 -1742.66 3.72944e+13 3.94989e+07 14649.1 PRESSAVG: 201900 3.34269e+13 -2.73279e+08 1807.23 -4.69634e+13 7.70913e+07 -1267.57 3.72944e+13 3.94993e+07 14627.9 GPRESSAVG: 201900 3.34269e+13 -2.73279e+08 1807.91 -4.69634e+13 7.70913e+07 -1271.12 3.72944e+13 3.94993e+07 14627.5 ENERGY: 201900 7219.5680 13119.9077 5819.8025 82.8013 -31460.8109 99999999.9999 0.0000 0.0000 8348.5195 99999999.9999 298.0819 99999999.9999 99999999.9999 300.0793 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 201950 3.34269e+13 -2.73278e+08 1478.48 -4.69634e+13 7.70919e+07 -1366.27 3.72944e+13 3.95007e+07 13773.5 GPRESSURE: 201950 3.34269e+13 -2.73278e+08 1422.69 -4.69634e+13 7.70919e+07 -1381.91 3.72944e+13 3.95006e+07 13706.3 PRESSAVG: 201950 3.34269e+13 -2.73279e+08 2012.51 -4.69634e+13 7.70917e+07 -1399.6 3.72944e+13 3.94995e+07 14057.7 GPRESSAVG: 201950 3.34269e+13 -2.73279e+08 2011 -4.69634e+13 7.70917e+07 -1395.45 3.72944e+13 3.94995e+07 14053.9 ENERGY: 201950 7223.4782 13121.2034 5848.9140 91.7081 -31492.9566 99999999.9999 0.0000 0.0000 8373.4030 99999999.9999 298.9703 99999999.9999 99999999.9999 300.7221 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 202000 3.34269e+13 -2.73277e+08 2057.89 -4.69634e+13 7.70918e+07 -1284.38 3.72944e+13 3.94983e+07 12816.9 GPRESSURE: 202000 3.34269e+13 -2.73277e+08 2009.23 -4.69634e+13 7.70918e+07 -1260.43 3.72944e+13 3.94984e+07 12834.7 PRESSAVG: 202000 3.34269e+13 -2.73278e+08 1996.03 -4.69634e+13 7.70915e+07 -1542.06 3.72944e+13 3.94991e+07 14202.8 GPRESSAVG: 202000 3.34269e+13 -2.73278e+08 1994.09 -4.69634e+13 7.70915e+07 -1543.95 3.72944e+13 3.94991e+07 14199.8 TIMING: 202000 CPU: 6783.63, 0.0336384/step Wall: 6783.63, 0.0336384/step, 0.457856 hours remaining, 71833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202000 7225.4430 13064.0451 5764.1477 81.6033 -31506.5812 99999999.9999 0.0000 0.0000 8520.6585 99999999.9999 304.2281 99999999.9999 99999999.9999 302.3891 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 PRESSURE: 202050 3.34269e+13 -2.73278e+08 1633.87 -4.69634e+13 7.70914e+07 -1021.5 3.72944e+13 3.95002e+07 14871.3 GPRESSURE: 202050 3.34269e+13 -2.73278e+08 1559.56 -4.69634e+13 7.70913e+07 -961.269 3.72944e+13 3.95002e+07 14909.5 PRESSAVG: 202050 3.34269e+13 -2.73278e+08 1937.98 -4.69634e+13 7.70916e+07 -1250.23 3.72944e+13 3.94997e+07 14161.5 GPRESSAVG: 202050 3.34269e+13 -2.73278e+08 1941.79 -4.69634e+13 7.70916e+07 -1251.76 3.72944e+13 3.94997e+07 14159.3 ENERGY: 202050 7234.0807 13093.3921 5822.3819 90.9938 -31501.2441 99999999.9999 0.0000 0.0000 8490.1202 99999999.9999 303.1377 99999999.9999 99999999.9999 303.2087 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202100 3.34269e+13 -2.73279e+08 2284.51 -4.69634e+13 7.70913e+07 -1475.25 3.72944e+13 3.95008e+07 13896.8 GPRESSURE: 202100 3.34269e+13 -2.73279e+08 2276 -4.69634e+13 7.70914e+07 -1504.43 3.72944e+13 3.95007e+07 13897.3 PRESSAVG: 202100 3.34269e+13 -2.73279e+08 2063.6 -4.69634e+13 7.70913e+07 -1118.26 3.72944e+13 3.94996e+07 14324.4 GPRESSAVG: 202100 3.34269e+13 -2.73279e+08 2060.26 -4.69634e+13 7.70913e+07 -1116.07 3.72944e+13 3.94996e+07 14320.1 ENERGY: 202100 7213.2230 13103.4988 5841.3926 90.6134 -31503.7111 99999999.9999 0.0000 0.0000 8437.3406 99999999.9999 301.2532 99999999.9999 99999999.9999 301.7063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202150 3.34269e+13 -2.73279e+08 1928.9 -4.69634e+13 7.70928e+07 -713.34 3.72944e+13 3.95006e+07 15463.9 GPRESSURE: 202150 3.34269e+13 -2.73279e+08 1951.22 -4.69634e+13 7.70929e+07 -739.778 3.72944e+13 3.95006e+07 15398.4 PRESSAVG: 202150 3.34269e+13 -2.73279e+08 2226.94 -4.69634e+13 7.70919e+07 -1272.27 3.72944e+13 3.94998e+07 14198.7 GPRESSAVG: 202150 3.34269e+13 -2.73279e+08 2228.68 -4.69634e+13 7.70919e+07 -1279.77 3.72944e+13 3.94998e+07 14194.2 ENERGY: 202150 7202.5657 13059.1532 5831.2917 78.2968 -31502.1404 99999999.9999 0.0000 0.0000 8507.7001 99999999.9999 303.7654 99999999.9999 99999999.9999 301.1887 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202200 3.34269e+13 -2.73278e+08 2134.52 -4.69634e+13 7.70912e+07 -1007.61 3.72944e+13 3.94992e+07 13790.7 GPRESSURE: 202200 3.34269e+13 -2.73278e+08 2070.87 -4.69634e+13 7.70912e+07 -1034.79 3.72944e+13 3.94993e+07 13784.2 PRESSAVG: 202200 3.34269e+13 -2.73279e+08 2122.57 -4.69634e+13 7.70915e+07 -1428.02 3.72944e+13 3.94996e+07 14290.6 GPRESSAVG: 202200 3.34269e+13 -2.73279e+08 2121.13 -4.69634e+13 7.70915e+07 -1423.6 3.72944e+13 3.94996e+07 14286.4 ENERGY: 202200 7239.2618 13068.1232 5839.6953 89.1236 -31457.4173 99999999.9999 0.0000 0.0000 8429.1093 99999999.9999 300.9593 99999999.9999 99999999.9999 301.2881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202250 3.34269e+13 -2.73277e+08 2217.61 -4.69634e+13 7.70907e+07 -1303.44 3.72944e+13 3.94997e+07 14715.5 GPRESSURE: 202250 3.34269e+13 -2.73277e+08 2198.6 -4.69634e+13 7.70907e+07 -1313.86 3.72944e+13 3.94997e+07 14718.3 PRESSAVG: 202250 3.34269e+13 -2.73279e+08 1634.71 -4.69634e+13 7.70917e+07 -1071.5 3.72944e+13 3.94996e+07 14403.1 GPRESSAVG: 202250 3.34269e+13 -2.73279e+08 1635.75 -4.69634e+13 7.70916e+07 -1074.65 3.72944e+13 3.94996e+07 14398.5 ENERGY: 202250 7235.2514 13117.1032 5808.3637 86.2788 -31473.9730 99999999.9999 0.0000 0.0000 8406.3349 99999999.9999 300.1462 99999999.9999 99999999.9999 301.7897 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202300 3.34269e+13 -2.73279e+08 1809.38 -4.69634e+13 7.70908e+07 -1607.21 3.72944e+13 3.95015e+07 13194.2 GPRESSURE: 202300 3.34269e+13 -2.73279e+08 1695.33 -4.69634e+13 7.70908e+07 -1586.37 3.72944e+13 3.95015e+07 13232.1 PRESSAVG: 202300 3.34269e+13 -2.73279e+08 2212.63 -4.69634e+13 7.7091e+07 -1424.35 3.72944e+13 3.94994e+07 14191.8 GPRESSAVG: 202300 3.34269e+13 -2.73279e+08 2208.13 -4.69634e+13 7.7091e+07 -1423.45 3.72944e+13 3.94994e+07 14187.8 ENERGY: 202300 7218.6283 13134.2357 5866.0407 82.8438 -31520.7539 99999999.9999 0.0000 0.0000 8343.9316 99999999.9999 297.9181 99999999.9999 99999999.9999 301.8549 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202350 3.34269e+13 -2.73278e+08 2079.25 -4.69634e+13 7.70915e+07 -1310.28 3.72944e+13 3.94976e+07 14720.6 GPRESSURE: 202350 3.34269e+13 -2.73278e+08 2085.29 -4.69634e+13 7.70915e+07 -1387.94 3.72944e+13 3.94977e+07 14741.2 PRESSAVG: 202350 3.34269e+13 -2.73278e+08 1651.27 -4.69634e+13 7.70918e+07 -1041.68 3.72944e+13 3.94995e+07 14434.2 GPRESSAVG: 202350 3.34269e+13 -2.73278e+08 1649.85 -4.69634e+13 7.70918e+07 -1043.02 3.72944e+13 3.94995e+07 14430 ENERGY: 202350 7251.0957 13054.5623 5803.3380 93.4379 -31508.4240 99999999.9999 0.0000 0.0000 8473.5825 99999999.9999 302.5472 99999999.9999 99999999.9999 302.4490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202400 3.34269e+13 -2.73279e+08 2622.16 -4.69634e+13 7.70911e+07 -961.774 3.72944e+13 3.94994e+07 14836.4 GPRESSURE: 202400 3.34269e+13 -2.73279e+08 2582.06 -4.69634e+13 7.7091e+07 -969.813 3.72944e+13 3.94994e+07 14849.2 PRESSAVG: 202400 3.34269e+13 -2.73279e+08 1836.2 -4.69634e+13 7.70914e+07 -975.208 3.72944e+13 3.94994e+07 14244.6 GPRESSAVG: 202400 3.34269e+13 -2.73279e+08 1841.85 -4.69634e+13 7.70914e+07 -971.137 3.72944e+13 3.94994e+07 14240.9 ENERGY: 202400 7206.0747 13189.4407 5799.0779 88.9893 -31514.3243 99999999.9999 0.0000 0.0000 8440.4773 99999999.9999 301.3652 99999999.9999 99999999.9999 301.2990 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202450 3.34269e+13 -2.73278e+08 2147.3 -4.69634e+13 7.70907e+07 -1199.76 3.72944e+13 3.94999e+07 13658.4 GPRESSURE: 202450 3.34269e+13 -2.73278e+08 2158.03 -4.69634e+13 7.70907e+07 -1180.92 3.72944e+13 3.95e+07 13640.5 PRESSAVG: 202450 3.34269e+13 -2.73279e+08 2145.57 -4.69634e+13 7.70913e+07 -1475.71 3.72944e+13 3.94991e+07 14168.2 GPRESSAVG: 202450 3.34269e+13 -2.73279e+08 2140.58 -4.69634e+13 7.70913e+07 -1478.04 3.72944e+13 3.94991e+07 14163.5 ENERGY: 202450 7260.1408 13105.9696 5797.0198 89.1653 -31497.8446 99999999.9999 0.0000 0.0000 8441.5748 99999999.9999 301.4044 99999999.9999 99999999.9999 301.6656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202500 3.34269e+13 -2.73278e+08 2020.74 -4.69634e+13 7.70922e+07 -1348.41 3.72944e+13 3.94989e+07 13757 GPRESSURE: 202500 3.34269e+13 -2.73279e+08 1963.21 -4.69634e+13 7.70922e+07 -1370.51 3.72944e+13 3.94988e+07 13691.7 PRESSAVG: 202500 3.34269e+13 -2.73278e+08 2095.57 -4.69634e+13 7.70917e+07 -1088.68 3.72944e+13 3.94991e+07 14275 GPRESSAVG: 202500 3.34269e+13 -2.73278e+08 2095.37 -4.69634e+13 7.70916e+07 -1087.99 3.72944e+13 3.94991e+07 14269.3 TIMING: 202500 CPU: 6800.5, 0.0337544/step Wall: 6800.5, 0.0337544/step, 0.454746 hours remaining, 71778 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202500 7225.7713 13039.5467 5840.5308 85.5987 -31473.7215 99999999.9999 0.0000 0.0000 8420.1171 99999999.9999 300.6383 99999999.9999 99999999.9999 301.6602 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202550 3.34269e+13 -2.73278e+08 1511.73 -4.69634e+13 7.70915e+07 -1020.81 3.72944e+13 3.94999e+07 14717.1 GPRESSURE: 202550 3.34269e+13 -2.73278e+08 1521.58 -4.69634e+13 7.70916e+07 -1073.41 3.72944e+13 3.94999e+07 14661.2 PRESSAVG: 202550 3.34269e+13 -2.73278e+08 1842.69 -4.69634e+13 7.70914e+07 -1391.76 3.72944e+13 3.94995e+07 14406.9 GPRESSAVG: 202550 3.34269e+13 -2.73278e+08 1842.49 -4.69634e+13 7.70914e+07 -1394.42 3.72944e+13 3.94995e+07 14404.3 ENERGY: 202550 7219.9171 13086.2605 5836.6093 90.5392 -31476.7399 99999999.9999 0.0000 0.0000 8368.5417 99999999.9999 298.7968 99999999.9999 99999999.9999 301.1087 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202600 3.34269e+13 -2.73279e+08 2035.85 -4.69634e+13 7.70921e+07 -1133.39 3.72944e+13 3.94991e+07 13696.2 GPRESSURE: 202600 3.34269e+13 -2.73279e+08 2096.45 -4.69634e+13 7.70921e+07 -1137.36 3.72944e+13 3.94991e+07 13706.1 PRESSAVG: 202600 3.34269e+13 -2.73279e+08 1791.06 -4.69634e+13 7.70914e+07 -1070.15 3.72944e+13 3.94992e+07 14472.3 GPRESSAVG: 202600 3.34269e+13 -2.73279e+08 1793.34 -4.69634e+13 7.70914e+07 -1071.89 3.72944e+13 3.94992e+07 14467.4 ENERGY: 202600 7178.4049 13054.4435 5812.9284 96.1187 -31461.5462 99999999.9999 0.0000 0.0000 8429.5374 99999999.9999 300.9746 99999999.9999 99999999.9999 301.2211 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202650 3.34269e+13 -2.73279e+08 2493.45 -4.69634e+13 7.70924e+07 -1099.62 3.72944e+13 3.95003e+07 14848.3 GPRESSURE: 202650 3.34269e+13 -2.73279e+08 2503.66 -4.69634e+13 7.70923e+07 -1112.88 3.72944e+13 3.95003e+07 14845.6 PRESSAVG: 202650 3.34269e+13 -2.73279e+08 2084.01 -4.69634e+13 7.7092e+07 -1349.73 3.72944e+13 3.94995e+07 14487.4 GPRESSAVG: 202650 3.34269e+13 -2.73279e+08 2081.33 -4.69634e+13 7.7092e+07 -1344.11 3.72944e+13 3.94995e+07 14485 ENERGY: 202650 7214.0905 13136.3398 5802.9314 92.4033 -31464.4961 99999999.9999 0.0000 0.0000 8391.5899 99999999.9999 299.6197 99999999.9999 99999999.9999 300.6361 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202700 3.34269e+13 -2.73279e+08 1536.97 -4.69634e+13 7.70921e+07 -1714.11 3.72944e+13 3.94994e+07 14877.2 GPRESSURE: 202700 3.34269e+13 -2.73279e+08 1543.18 -4.69634e+13 7.70921e+07 -1805.48 3.72944e+13 3.94994e+07 14871.3 PRESSAVG: 202700 3.34269e+13 -2.73278e+08 2078.41 -4.69634e+13 7.70914e+07 -1191.48 3.72944e+13 3.94992e+07 14427.2 GPRESSAVG: 202700 3.34269e+13 -2.73278e+08 2077.83 -4.69634e+13 7.70914e+07 -1192.42 3.72944e+13 3.94992e+07 14422.3 ENERGY: 202700 7242.9927 13093.6937 5801.7199 85.0746 -31499.0665 99999999.9999 0.0000 0.0000 8408.7376 99999999.9999 300.2320 99999999.9999 99999999.9999 302.1532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202750 3.34269e+13 -2.73278e+08 1211.21 -4.69634e+13 7.70912e+07 -1929.05 3.72944e+13 3.94996e+07 13685.5 GPRESSURE: 202750 3.34269e+13 -2.73278e+08 1202.16 -4.69634e+13 7.70912e+07 -2021.47 3.72944e+13 3.94995e+07 13655.2 PRESSAVG: 202750 3.34269e+13 -2.73278e+08 1856.69 -4.69634e+13 7.70918e+07 -1527.04 3.72944e+13 3.94994e+07 13782.6 GPRESSAVG: 202750 3.34269e+13 -2.73278e+08 1855.76 -4.69634e+13 7.70918e+07 -1528.97 3.72944e+13 3.94994e+07 13778.3 ENERGY: 202750 7208.8725 13010.3562 5826.7454 92.9146 -31443.0335 99999999.9999 0.0000 0.0000 8424.4248 99999999.9999 300.7921 99999999.9999 99999999.9999 300.8777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202800 3.34269e+13 -2.73278e+08 2560.47 -4.69634e+13 7.70913e+07 -609.555 3.72944e+13 3.94987e+07 12780.4 GPRESSURE: 202800 3.34269e+13 -2.73278e+08 2550.65 -4.69634e+13 7.70913e+07 -535.638 3.72944e+13 3.94987e+07 12834.4 PRESSAVG: 202800 3.34269e+13 -2.73278e+08 1839.79 -4.69634e+13 7.70914e+07 -1159.9 3.72944e+13 3.94995e+07 14491.3 GPRESSAVG: 202800 3.34269e+13 -2.73279e+08 1838.84 -4.69634e+13 7.70914e+07 -1158.01 3.72944e+13 3.94995e+07 14492.2 ENERGY: 202800 7214.5757 13044.0328 5820.8485 88.2075 -31486.8045 99999999.9999 0.0000 0.0000 8464.5168 99999999.9999 302.2235 99999999.9999 99999999.9999 301.5755 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202850 3.34269e+13 -2.73278e+08 2058.65 -4.69634e+13 7.70913e+07 -1821.32 3.72944e+13 3.94994e+07 14403.7 GPRESSURE: 202850 3.34269e+13 -2.73278e+08 2070.39 -4.69634e+13 7.70914e+07 -1816.6 3.72944e+13 3.94993e+07 14424.9 PRESSAVG: 202850 3.34269e+13 -2.73279e+08 2173.33 -4.69634e+13 7.70916e+07 -1596.41 3.72944e+13 3.94989e+07 13998.6 GPRESSAVG: 202850 3.34269e+13 -2.73279e+08 2172.01 -4.69634e+13 7.70916e+07 -1592.69 3.72944e+13 3.94989e+07 13993.9 ENERGY: 202850 7153.1808 13078.6440 5799.3809 94.1150 -31487.2995 99999999.9999 0.0000 0.0000 8451.1384 99999999.9999 301.7459 99999999.9999 99999999.9999 300.8892 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202900 3.34269e+13 -2.73278e+08 2095.58 -4.69634e+13 7.70921e+07 -1190.44 3.72944e+13 3.9501e+07 13984.4 GPRESSURE: 202900 3.34269e+13 -2.73278e+08 2117.55 -4.69634e+13 7.70922e+07 -1258.79 3.72944e+13 3.9501e+07 13956.5 PRESSAVG: 202900 3.34269e+13 -2.73278e+08 1709.89 -4.69634e+13 7.70913e+07 -1150.36 3.72944e+13 3.94991e+07 14415.1 GPRESSAVG: 202900 3.34269e+13 -2.73278e+08 1713.13 -4.69634e+13 7.70913e+07 -1153.84 3.72944e+13 3.94991e+07 14410.8 ENERGY: 202900 7202.0238 12970.1409 5844.1724 99.0330 -31477.6382 99999999.9999 0.0000 0.0000 8487.6255 99999999.9999 303.0486 99999999.9999 99999999.9999 302.7477 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 202950 3.34269e+13 -2.73279e+08 1504.75 -4.69634e+13 7.70919e+07 -1452.3 3.72944e+13 3.94979e+07 14331.4 GPRESSURE: 202950 3.34269e+13 -2.73279e+08 1494.27 -4.69634e+13 7.70918e+07 -1456.43 3.72944e+13 3.9498e+07 14364.7 PRESSAVG: 202950 3.34269e+13 -2.73279e+08 2084.91 -4.69634e+13 7.70917e+07 -1150.69 3.72944e+13 3.9499e+07 14017 GPRESSAVG: 202950 3.34269e+13 -2.73279e+08 2085.2 -4.69634e+13 7.70917e+07 -1148.78 3.72944e+13 3.9499e+07 14010.8 ENERGY: 202950 7190.4363 12981.0656 5837.8900 98.3785 -31459.0416 99999999.9999 0.0000 0.0000 8502.2480 99999999.9999 303.5707 99999999.9999 99999999.9999 301.2739 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 203000 3.34269e+13 -2.73279e+08 1706.32 -4.69634e+13 7.70913e+07 -1577.74 3.72944e+13 3.94994e+07 14066.9 GPRESSURE: 203000 3.34269e+13 -2.73279e+08 1732.17 -4.69634e+13 7.70912e+07 -1539.04 3.72944e+13 3.94995e+07 14068.1 PRESSAVG: 203000 3.34269e+13 -2.73279e+08 1769 -4.69634e+13 7.70916e+07 -1130.06 3.72944e+13 3.94992e+07 14528 GPRESSAVG: 203000 3.34269e+13 -2.73279e+08 1767.69 -4.69634e+13 7.70916e+07 -1129.39 3.72944e+13 3.94992e+07 14528.4 TIMING: 203000 CPU: 6817.32, 0.0336445/step Wall: 6817.32, 0.0336445/step, 0.448594 hours remaining, 71837 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 203000 7232.1187 13100.1863 5834.6518 90.4736 -31446.3113 99999999.9999 0.0000 0.0000 8377.1499 99999999.9999 299.1041 99999999.9999 99999999.9999 301.7616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 PRESSURE: 203050 3.34269e+13 -2.73278e+08 2426.74 -4.69634e+13 7.70917e+07 -1079.85 3.72944e+13 3.94997e+07 14516.2 GPRESSURE: 203050 3.34269e+13 -2.73278e+08 2458.46 -4.69634e+13 7.70918e+07 -1019.93 3.72944e+13 3.94997e+07 14447.6 PRESSAVG: 203050 3.34269e+13 -2.73279e+08 1757.72 -4.69634e+13 7.70913e+07 -1297.35 3.72944e+13 3.94993e+07 14399.1 GPRESSAVG: 203050 3.34269e+13 -2.73279e+08 1755.46 -4.69634e+13 7.70913e+07 -1299.24 3.72944e+13 3.94993e+07 14392.3 ENERGY: 203050 7225.4196 13152.4686 5786.4234 84.9940 -31476.5961 99999999.9999 0.0000 0.0000 8375.9619 99999999.9999 299.0617 99999999.9999 99999999.9999 301.0982 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203100 3.34269e+13 -2.73279e+08 1754.05 -4.69634e+13 7.70913e+07 -1302.3 3.72944e+13 3.94997e+07 13874 GPRESSURE: 203100 3.34269e+13 -2.73279e+08 1747.88 -4.69634e+13 7.70912e+07 -1324.16 3.72944e+13 3.94997e+07 13881.2 PRESSAVG: 203100 3.34269e+13 -2.73279e+08 2038.57 -4.69634e+13 7.70916e+07 -1209.6 3.72944e+13 3.94998e+07 14127.2 GPRESSAVG: 203100 3.34269e+13 -2.73279e+08 2040.22 -4.69634e+13 7.70916e+07 -1207.08 3.72944e+13 3.94998e+07 14123.9 ENERGY: 203100 7220.6265 13130.6183 5830.7927 85.3566 -31479.6016 99999999.9999 0.0000 0.0000 8404.8888 99999999.9999 300.0945 99999999.9999 99999999.9999 301.0241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203150 3.34269e+13 -2.73278e+08 2210.35 -4.69634e+13 7.70902e+07 -156.335 3.72944e+13 3.94993e+07 13683 GPRESSURE: 203150 3.34269e+13 -2.73278e+08 2238.96 -4.69634e+13 7.70903e+07 -121.639 3.72944e+13 3.94992e+07 13704.3 PRESSAVG: 203150 3.34269e+13 -2.73278e+08 2024.66 -4.69634e+13 7.70912e+07 -1257.49 3.72944e+13 3.94991e+07 14552.5 GPRESSAVG: 203150 3.34269e+13 -2.73278e+08 2025.55 -4.69634e+13 7.70912e+07 -1258.03 3.72944e+13 3.94991e+07 14551.2 ENERGY: 203150 7224.8449 13012.5056 5788.5614 85.1004 -31479.2779 99999999.9999 0.0000 0.0000 8475.5891 99999999.9999 302.6189 99999999.9999 99999999.9999 301.6104 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203200 3.34269e+13 -2.73278e+08 2053.88 -4.69634e+13 7.70905e+07 -1404.38 3.72944e+13 3.94993e+07 15136 GPRESSURE: 203200 3.34269e+13 -2.73278e+08 2052.99 -4.69634e+13 7.70905e+07 -1384.27 3.72944e+13 3.94993e+07 15156.2 PRESSAVG: 203200 3.34269e+13 -2.73279e+08 1867.15 -4.69634e+13 7.70916e+07 -1227.23 3.72944e+13 3.94994e+07 14265.6 GPRESSAVG: 203200 3.34269e+13 -2.73279e+08 1867.32 -4.69634e+13 7.70916e+07 -1224.09 3.72944e+13 3.94994e+07 14262.2 ENERGY: 203200 7231.0787 13137.7164 5843.5659 84.3388 -31457.1257 99999999.9999 0.0000 0.0000 8226.6088 99999999.9999 293.7291 99999999.9999 99999999.9999 300.2418 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203250 3.34269e+13 -2.73278e+08 1873.62 -4.69634e+13 7.70913e+07 -1501.32 3.72944e+13 3.94985e+07 13224.1 GPRESSURE: 203250 3.34269e+13 -2.73278e+08 1896.84 -4.69634e+13 7.70912e+07 -1440.48 3.72944e+13 3.94984e+07 13272.1 PRESSAVG: 203250 3.34269e+13 -2.73278e+08 1977.74 -4.69634e+13 7.70915e+07 -1151.88 3.72944e+13 3.94996e+07 14323.3 GPRESSAVG: 203250 3.34269e+13 -2.73278e+08 1973.72 -4.69634e+13 7.70915e+07 -1154.22 3.72944e+13 3.94996e+07 14317.2 ENERGY: 203250 7202.8712 13032.4195 5795.6721 93.7720 -31478.8841 99999999.9999 0.0000 0.0000 8406.4719 99999999.9999 300.1511 99999999.9999 99999999.9999 299.7578 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203300 3.34269e+13 -2.73279e+08 1561.2 -4.69634e+13 7.70908e+07 -1508.77 3.72944e+13 3.94999e+07 15351 GPRESSURE: 203300 3.34269e+13 -2.73279e+08 1560.62 -4.69634e+13 7.70908e+07 -1471.39 3.72944e+13 3.94999e+07 15337.3 PRESSAVG: 203300 3.34269e+13 -2.73278e+08 1861.46 -4.69634e+13 7.70915e+07 -1552.57 3.72944e+13 3.94994e+07 14174.2 GPRESSAVG: 203300 3.34269e+13 -2.73278e+08 1863.91 -4.69634e+13 7.70915e+07 -1546.97 3.72944e+13 3.94994e+07 14173.4 ENERGY: 203300 7212.4167 13107.6369 5822.3171 93.0666 -31480.9481 99999999.9999 0.0000 0.0000 8359.6520 99999999.9999 298.4794 99999999.9999 99999999.9999 300.7801 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203350 3.34269e+13 -2.73278e+08 2821.33 -4.69634e+13 7.70925e+07 -1260.59 3.72944e+13 3.94983e+07 13709.1 GPRESSURE: 203350 3.34269e+13 -2.73278e+08 2852 -4.69634e+13 7.70926e+07 -1228.86 3.72944e+13 3.94984e+07 13681.3 PRESSAVG: 203350 3.34269e+13 -2.73279e+08 2163.35 -4.69634e+13 7.70917e+07 -1233.75 3.72944e+13 3.9499e+07 14604.6 GPRESSAVG: 203350 3.34269e+13 -2.73279e+08 2160.37 -4.69634e+13 7.70917e+07 -1238.42 3.72944e+13 3.9499e+07 14599.7 ENERGY: 203350 7223.4380 12966.6147 5854.9562 101.7424 -31477.4713 99999999.9999 0.0000 0.0000 8421.1946 99999999.9999 300.6767 99999999.9999 99999999.9999 300.6454 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203400 3.34269e+13 -2.73279e+08 2126.97 -4.69634e+13 7.70916e+07 -1110.83 3.72944e+13 3.95e+07 13736.8 GPRESSURE: 203400 3.34269e+13 -2.73279e+08 2151.37 -4.69634e+13 7.70916e+07 -1089.06 3.72944e+13 3.95e+07 13804.8 PRESSAVG: 203400 3.34269e+13 -2.73279e+08 1711 -4.69634e+13 7.70917e+07 -1242.22 3.72944e+13 3.94995e+07 14011.4 GPRESSAVG: 203400 3.34269e+13 -2.73279e+08 1708.99 -4.69634e+13 7.70917e+07 -1243.35 3.72944e+13 3.94995e+07 14008.7 ENERGY: 203400 7207.8237 13038.8174 5812.5257 90.9033 -31454.3445 99999999.9999 0.0000 0.0000 8437.3622 99999999.9999 301.2540 99999999.9999 99999999.9999 300.0053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203450 3.34269e+13 -2.73279e+08 2428.11 -4.69634e+13 7.70912e+07 -723.438 3.72944e+13 3.94984e+07 14521 GPRESSURE: 203450 3.34269e+13 -2.73279e+08 2416.47 -4.69634e+13 7.70912e+07 -668.852 3.72944e+13 3.94983e+07 14474.9 PRESSAVG: 203450 3.34269e+13 -2.73278e+08 2060.63 -4.69634e+13 7.70916e+07 -1099.6 3.72944e+13 3.94991e+07 14086.9 GPRESSAVG: 203450 3.34269e+13 -2.73278e+08 2063.58 -4.69634e+13 7.70916e+07 -1093.08 3.72944e+13 3.94991e+07 14084.8 ENERGY: 203450 7201.9777 13085.0413 5833.6556 88.9341 -31500.1069 99999999.9999 0.0000 0.0000 8352.1043 99999999.9999 298.2099 99999999.9999 99999999.9999 299.8120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203500 3.34269e+13 -2.73278e+08 1438.86 -4.69634e+13 7.70919e+07 -1170.28 3.72944e+13 3.94981e+07 14190.5 GPRESSURE: 203500 3.34269e+13 -2.73278e+08 1444.95 -4.69634e+13 7.70919e+07 -1212.82 3.72944e+13 3.94982e+07 14169.1 PRESSAVG: 203500 3.34269e+13 -2.73279e+08 2037.74 -4.69634e+13 7.70914e+07 -1301.75 3.72944e+13 3.94991e+07 14334.9 GPRESSAVG: 203500 3.34269e+13 -2.73279e+08 2033.59 -4.69634e+13 7.70914e+07 -1304.56 3.72944e+13 3.94991e+07 14327.7 TIMING: 203500 CPU: 6834.1, 0.0335593/step Wall: 6834.1, 0.0335593/step, 0.442796 hours remaining, 71778 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 203500 7223.9024 13035.9216 5794.1058 89.2369 -31472.7352 99999999.9999 0.0000 0.0000 8348.3558 99999999.9999 298.0760 99999999.9999 99999999.9999 298.6669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203550 3.34269e+13 -2.73278e+08 2447.23 -4.69634e+13 7.70911e+07 -935.986 3.72944e+13 3.95001e+07 14324.8 GPRESSURE: 203550 3.34269e+13 -2.73278e+08 2438.4 -4.69634e+13 7.70911e+07 -974.855 3.72944e+13 3.95002e+07 14344.3 PRESSAVG: 203550 3.34269e+13 -2.73279e+08 1699.56 -4.69634e+13 7.70916e+07 -1220.02 3.72944e+13 3.94993e+07 14094.7 GPRESSAVG: 203550 3.34269e+13 -2.73279e+08 1701.11 -4.69634e+13 7.70916e+07 -1220.05 3.72944e+13 3.94993e+07 14095.7 ENERGY: 203550 7204.8878 13026.5149 5818.9744 82.9590 -31471.7156 99999999.9999 0.0000 0.0000 8327.4472 99999999.9999 297.3295 99999999.9999 99999999.9999 298.5392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203600 3.34269e+13 -2.73278e+08 1507.62 -4.69634e+13 7.70924e+07 -1094.65 3.72944e+13 3.9499e+07 14526.2 GPRESSURE: 203600 3.34269e+13 -2.73278e+08 1476.87 -4.69634e+13 7.70924e+07 -1084.52 3.72944e+13 3.9499e+07 14496.9 PRESSAVG: 203600 3.34269e+13 -2.73279e+08 2174.98 -4.69634e+13 7.70916e+07 -1240.73 3.72944e+13 3.94999e+07 14243.8 GPRESSAVG: 203600 3.34269e+13 -2.73279e+08 2172.97 -4.69634e+13 7.70916e+07 -1236.84 3.72944e+13 3.94999e+07 14235.8 ENERGY: 203600 7218.3912 12993.1520 5824.5027 89.2114 -31485.9756 99999999.9999 0.0000 0.0000 8329.3231 99999999.9999 297.3965 99999999.9999 99999999.9999 298.9818 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203650 3.34269e+13 -2.73278e+08 1174.72 -4.69634e+13 7.70913e+07 -1010.27 3.72944e+13 3.94987e+07 13564.9 GPRESSURE: 203650 3.34269e+13 -2.73278e+08 1206.62 -4.69634e+13 7.70913e+07 -1061.39 3.72944e+13 3.94988e+07 13613.1 PRESSAVG: 203650 3.34269e+13 -2.73279e+08 1510.26 -4.69634e+13 7.70917e+07 -1250.08 3.72944e+13 3.94991e+07 14356.2 GPRESSAVG: 203650 3.34269e+13 -2.73279e+08 1514.09 -4.69634e+13 7.70917e+07 -1253.57 3.72944e+13 3.94991e+07 14349.3 ENERGY: 203650 7142.4492 12983.5640 5831.0896 95.9284 -31482.7227 99999999.9999 0.0000 0.0000 8413.8988 99999999.9999 300.4162 99999999.9999 99999999.9999 298.6638 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203700 3.34269e+13 -2.73278e+08 1929.2 -4.69634e+13 7.70914e+07 -940.05 3.72944e+13 3.9499e+07 14350.2 GPRESSURE: 203700 3.34269e+13 -2.73277e+08 1925.27 -4.69634e+13 7.70914e+07 -910.961 3.72944e+13 3.9499e+07 14338 PRESSAVG: 203700 3.34269e+13 -2.73279e+08 1846 -4.69634e+13 7.70914e+07 -979.46 3.72944e+13 3.94991e+07 14180.2 GPRESSAVG: 203700 3.34269e+13 -2.73279e+08 1841.73 -4.69634e+13 7.70914e+07 -977.164 3.72944e+13 3.94991e+07 14179.7 ENERGY: 203700 7189.4182 12991.0222 5836.9245 92.0458 -31485.6635 99999999.9999 0.0000 0.0000 8447.0413 99999999.9999 301.5996 99999999.9999 99999999.9999 298.4619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203750 3.34269e+13 -2.73278e+08 1771.54 -4.69634e+13 7.70906e+07 -1351.73 3.72944e+13 3.95002e+07 13687.3 GPRESSURE: 203750 3.34269e+13 -2.73278e+08 1882.75 -4.69634e+13 7.70905e+07 -1352.34 3.72944e+13 3.95001e+07 13718.2 PRESSAVG: 203750 3.34269e+13 -2.73278e+08 2082.63 -4.69634e+13 7.70913e+07 -1761.46 3.72944e+13 3.94998e+07 14280.9 GPRESSAVG: 203750 3.34269e+13 -2.73278e+08 2087.59 -4.69634e+13 7.70913e+07 -1761.57 3.72944e+13 3.94998e+07 14273.7 ENERGY: 203750 7207.7563 13063.2162 5817.5584 101.3774 -31505.2063 99999999.9999 0.0000 0.0000 8423.8440 99999999.9999 300.7713 99999999.9999 99999999.9999 299.5156 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203800 3.34269e+13 -2.73278e+08 1237.37 -4.69634e+13 7.70915e+07 -1495.36 3.72944e+13 3.94999e+07 14947.5 GPRESSURE: 203800 3.34269e+13 -2.73278e+08 1241.41 -4.69634e+13 7.70915e+07 -1479 3.72944e+13 3.94999e+07 15005.4 PRESSAVG: 203800 3.34269e+13 -2.73278e+08 2009.25 -4.69634e+13 7.70915e+07 -910.351 3.72944e+13 3.94995e+07 14260.3 GPRESSAVG: 203800 3.34269e+13 -2.73278e+08 2008.68 -4.69634e+13 7.70915e+07 -911.847 3.72944e+13 3.94995e+07 14262.3 ENERGY: 203800 7218.2224 13080.5849 5812.7317 88.8772 -31474.1849 99999999.9999 0.0000 0.0000 8430.4126 99999999.9999 301.0059 99999999.9999 99999999.9999 300.9349 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203850 3.34269e+13 -2.73279e+08 1566.09 -4.69634e+13 7.70901e+07 -926.07 3.72944e+13 3.94992e+07 14435.3 GPRESSURE: 203850 3.34269e+13 -2.73279e+08 1609.49 -4.69634e+13 7.70902e+07 -838.936 3.72944e+13 3.94992e+07 14377.9 PRESSAVG: 203850 3.34269e+13 -2.73279e+08 1671.73 -4.69634e+13 7.70916e+07 -1163.16 3.72944e+13 3.94992e+07 14391.7 GPRESSAVG: 203850 3.34269e+13 -2.73279e+08 1673.63 -4.69634e+13 7.70916e+07 -1160.29 3.72944e+13 3.94992e+07 14381.4 ENERGY: 203850 7205.9854 12972.9969 5871.2698 84.1899 -31462.1002 99999999.9999 0.0000 0.0000 8507.3013 99999999.9999 303.7512 99999999.9999 99999999.9999 300.8975 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203900 3.34269e+13 -2.73278e+08 2185.31 -4.69634e+13 7.70912e+07 -1150.6 3.72944e+13 3.94987e+07 13316.8 GPRESSURE: 203900 3.34269e+13 -2.73278e+08 2166.74 -4.69634e+13 7.70912e+07 -1185.15 3.72944e+13 3.94987e+07 13315.5 PRESSAVG: 203900 3.34269e+13 -2.73279e+08 1919.75 -4.69634e+13 7.70913e+07 -1756.25 3.72944e+13 3.94999e+07 14276.5 GPRESSAVG: 203900 3.34269e+13 -2.73279e+08 1916.01 -4.69634e+13 7.70913e+07 -1752.29 3.72944e+13 3.94999e+07 14274.7 ENERGY: 203900 7236.7611 13143.2173 5819.2361 85.6538 -31472.6922 99999999.9999 0.0000 0.0000 8331.9081 99999999.9999 297.4888 99999999.9999 99999999.9999 300.1179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 203950 3.34269e+13 -2.73278e+08 2076.38 -4.69634e+13 7.70916e+07 -1049.32 3.72944e+13 3.94992e+07 15116.4 GPRESSURE: 203950 3.34269e+13 -2.73278e+08 2113.55 -4.69634e+13 7.70916e+07 -1104.08 3.72944e+13 3.94991e+07 15110.6 PRESSAVG: 203950 3.34269e+13 -2.73278e+08 1727.13 -4.69634e+13 7.70915e+07 -1170.25 3.72944e+13 3.94992e+07 14324.7 GPRESSAVG: 203950 3.34269e+13 -2.73278e+08 1727.64 -4.69634e+13 7.70915e+07 -1175.67 3.72944e+13 3.94992e+07 14323 ENERGY: 203950 7140.4500 13043.0225 5776.6464 83.0384 -31475.7948 99999999.9999 0.0000 0.0000 8466.0915 99999999.9999 302.2798 99999999.9999 99999999.9999 300.2106 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204000 3.34269e+13 -2.73278e+08 2747.95 -4.69634e+13 7.70926e+07 -1061.7 3.72944e+13 3.94991e+07 13693.7 GPRESSURE: 204000 3.34269e+13 -2.73278e+08 2739.71 -4.69634e+13 7.70925e+07 -1057.89 3.72944e+13 3.94992e+07 13691.1 PRESSAVG: 204000 3.34269e+13 -2.73279e+08 2199.94 -4.69634e+13 7.70918e+07 -875.628 3.72944e+13 3.94992e+07 14315.3 GPRESSAVG: 204000 3.34269e+13 -2.73279e+08 2199.14 -4.69634e+13 7.70918e+07 -873.2 3.72944e+13 3.94992e+07 14312.4 TIMING: 204000 CPU: 6850.94, 0.0336736/step Wall: 6850.94, 0.0336736/step, 0.439627 hours remaining, 71923 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204000 7165.5074 13087.0300 5800.4852 93.9957 -31461.7394 99999999.9999 0.0000 0.0000 8332.5515 99999999.9999 297.5118 99999999.9999 99999999.9999 299.3397 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 204050 3.34269e+13 -2.73278e+08 1778.86 -4.69634e+13 7.70911e+07 -1381.73 3.72944e+13 3.95001e+07 14387.6 GPRESSURE: 204050 3.34269e+13 -2.73278e+08 1710.74 -4.69634e+13 7.70912e+07 -1356.46 3.72944e+13 3.95001e+07 14345.2 PRESSAVG: 204050 3.34269e+13 -2.73279e+08 2341.08 -4.69634e+13 7.70915e+07 -1395.07 3.72944e+13 3.94992e+07 14132.1 GPRESSAVG: 204050 3.34269e+13 -2.73279e+08 2341.78 -4.69634e+13 7.70915e+07 -1395.95 3.72944e+13 3.94992e+07 14124.5 ENERGY: 204050 7188.0445 13063.6131 5770.4447 85.1885 -31498.2589 99999999.9999 0.0000 0.0000 8468.1022 99999999.9999 302.3516 99999999.9999 99999999.9999 300.2139 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204100 3.34269e+13 -2.73279e+08 1841.63 -4.69634e+13 7.70917e+07 -1302.1 3.72944e+13 3.94995e+07 13816.8 GPRESSURE: 204100 3.34269e+13 -2.73279e+08 1839.78 -4.69634e+13 7.70917e+07 -1283.58 3.72944e+13 3.94994e+07 13854.2 PRESSAVG: 204100 3.34269e+13 -2.73278e+08 1882.3 -4.69634e+13 7.70917e+07 -1188.37 3.72944e+13 3.94993e+07 14313.7 GPRESSAVG: 204100 3.34269e+13 -2.73278e+08 1879.16 -4.69634e+13 7.70917e+07 -1190.52 3.72944e+13 3.94993e+07 14311.5 ENERGY: 204100 7194.5100 12985.1065 5854.2357 95.1189 -31483.0229 99999999.9999 0.0000 0.0000 8412.2643 99999999.9999 300.3579 99999999.9999 99999999.9999 298.9142 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204150 3.34269e+13 -2.73278e+08 1294.62 -4.69634e+13 7.70919e+07 -1305.17 3.72944e+13 3.94996e+07 13719.4 GPRESSURE: 204150 3.34269e+13 -2.73278e+08 1290.49 -4.69634e+13 7.70918e+07 -1285.45 3.72944e+13 3.94997e+07 13756.2 PRESSAVG: 204150 3.34269e+13 -2.73279e+08 2100.5 -4.69634e+13 7.70914e+07 -1319.8 3.72944e+13 3.94995e+07 14536 GPRESSAVG: 204150 3.34269e+13 -2.73279e+08 2102.41 -4.69634e+13 7.70914e+07 -1320.11 3.72944e+13 3.94995e+07 14532.7 ENERGY: 204150 7238.1452 12998.0867 5832.9210 92.8770 -31459.6800 99999999.9999 0.0000 0.0000 8399.7884 99999999.9999 299.9124 99999999.9999 99999999.9999 298.4622 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204200 3.34269e+13 -2.73279e+08 2107.69 -4.69634e+13 7.70908e+07 -827.647 3.72944e+13 3.9499e+07 14501.7 GPRESSURE: 204200 3.34269e+13 -2.73279e+08 2116.46 -4.69634e+13 7.70908e+07 -849.532 3.72944e+13 3.94989e+07 14514.1 PRESSAVG: 204200 3.34269e+13 -2.73278e+08 1857.06 -4.69634e+13 7.70915e+07 -1240.36 3.72944e+13 3.94994e+07 14130.5 GPRESSAVG: 204200 3.34269e+13 -2.73278e+08 1856.95 -4.69634e+13 7.70915e+07 -1239.95 3.72944e+13 3.94994e+07 14127.9 ENERGY: 204200 7172.4070 13011.7194 5791.9848 102.7341 -31483.0491 99999999.9999 0.0000 0.0000 8438.9274 99999999.9999 301.3099 99999999.9999 99999999.9999 299.0629 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204250 3.34269e+13 -2.73279e+08 1828.28 -4.69634e+13 7.70906e+07 -1131.46 3.72944e+13 3.94986e+07 14717.2 GPRESSURE: 204250 3.34269e+13 -2.73279e+08 1794.57 -4.69634e+13 7.70906e+07 -1142.56 3.72944e+13 3.94986e+07 14710.9 PRESSAVG: 204250 3.34269e+13 -2.73279e+08 1848.61 -4.69634e+13 7.70919e+07 -1291.99 3.72944e+13 3.94991e+07 14029.7 GPRESSAVG: 204250 3.34269e+13 -2.73279e+08 1852.42 -4.69634e+13 7.70919e+07 -1293.19 3.72944e+13 3.94991e+07 14023.9 ENERGY: 204250 7187.0066 13016.2637 5825.9187 87.7207 -31485.2006 99999999.9999 0.0000 0.0000 8365.4263 99999999.9999 298.6855 99999999.9999 99999999.9999 297.4916 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204300 3.34269e+13 -2.73278e+08 1662.12 -4.69634e+13 7.70908e+07 -1666.62 3.72944e+13 3.94985e+07 14133.5 GPRESSURE: 204300 3.34269e+13 -2.73278e+08 1647.44 -4.69634e+13 7.70908e+07 -1672.35 3.72944e+13 3.94986e+07 14125.6 PRESSAVG: 204300 3.34269e+13 -2.73279e+08 2095.98 -4.69634e+13 7.70913e+07 -1417.63 3.72944e+13 3.94989e+07 14363.5 GPRESSAVG: 204300 3.34269e+13 -2.73279e+08 2092.61 -4.69634e+13 7.70913e+07 -1416.64 3.72944e+13 3.94989e+07 14362.8 ENERGY: 204300 7234.6537 13099.5121 5828.2525 96.3032 -31476.2981 99999999.9999 0.0000 0.0000 8308.8232 99999999.9999 296.6645 99999999.9999 99999999.9999 299.0221 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204350 3.34269e+13 -2.73278e+08 1432 -4.69634e+13 7.70909e+07 -915.204 3.72944e+13 3.95003e+07 14567.9 GPRESSURE: 204350 3.34269e+13 -2.73278e+08 1475.09 -4.69634e+13 7.70909e+07 -892.061 3.72944e+13 3.95004e+07 14579.9 PRESSAVG: 204350 3.34269e+13 -2.73279e+08 1597.66 -4.69634e+13 7.70914e+07 -1372.54 3.72944e+13 3.9499e+07 14149.3 GPRESSAVG: 204350 3.34269e+13 -2.73279e+08 1603.23 -4.69634e+13 7.70914e+07 -1374.08 3.72944e+13 3.9499e+07 14146.7 ENERGY: 204350 7209.4079 12976.9960 5812.2265 86.0866 -31497.6985 99999999.9999 0.0000 0.0000 8392.1059 99999999.9999 299.6381 99999999.9999 99999999.9999 299.5566 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 6890.46 LOAD: AVG 3.04049 MAX 3.31161 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.998557 LDB: TIME 6890.46 LOAD: AVG 3.04049 MAX 3.10112 PROXIES: TOTAL 475 MAXPE 14 MAXPATCH 8 Refine 0.998557 PRESSURE: 204400 3.34269e+13 -2.73279e+08 1875.03 -4.69634e+13 7.70929e+07 -866.055 3.72944e+13 3.9498e+07 13303.7 GPRESSURE: 204400 3.34269e+13 -2.73279e+08 1813.35 -4.69634e+13 7.70929e+07 -950.437 3.72944e+13 3.9498e+07 13332 PRESSAVG: 204400 3.34269e+13 -2.73279e+08 1925.26 -4.69634e+13 7.70918e+07 -1401.97 3.72944e+13 3.94996e+07 14271 GPRESSAVG: 204400 3.34269e+13 -2.73279e+08 1923.24 -4.69634e+13 7.70918e+07 -1400.9 3.72944e+13 3.94996e+07 14270.1 ENERGY: 204400 7234.6347 13007.2368 5814.7086 94.5389 -31521.8594 99999999.9999 0.0000 0.0000 8394.7751 99999999.9999 299.7334 99999999.9999 99999999.9999 299.4370 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204450 3.34269e+13 -2.73278e+08 2125.62 -4.69634e+13 7.70919e+07 -1926.64 3.72944e+13 3.95008e+07 14167 GPRESSURE: 204450 3.34269e+13 -2.73278e+08 2122.31 -4.69634e+13 7.7092e+07 -1919.17 3.72944e+13 3.9501e+07 14205.9 PRESSAVG: 204450 3.34269e+13 -2.73278e+08 1989.46 -4.69634e+13 7.70912e+07 -1260.8 3.72944e+13 3.94993e+07 14555.9 GPRESSAVG: 204450 3.34269e+13 -2.73278e+08 1987.52 -4.69634e+13 7.70912e+07 -1258.71 3.72944e+13 3.94993e+07 14548.7 ENERGY: 204450 7225.6889 13044.0913 5827.4968 86.3784 -31468.2920 99999999.9999 0.0000 0.0000 8434.1556 99999999.9999 301.1395 99999999.9999 99999999.9999 301.1315 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204500 3.34269e+13 -2.73279e+08 2874.51 -4.69634e+13 7.70922e+07 -718.346 3.72944e+13 3.94989e+07 14260.5 GPRESSURE: 204500 3.34269e+13 -2.73279e+08 2945.19 -4.69634e+13 7.70922e+07 -659.667 3.72944e+13 3.9499e+07 14242.6 PRESSAVG: 204500 3.34269e+13 -2.73279e+08 1846.58 -4.69634e+13 7.70919e+07 -1300.98 3.72944e+13 3.9499e+07 13980.9 GPRESSAVG: 204500 3.34269e+13 -2.73279e+08 1848.32 -4.69634e+13 7.70919e+07 -1302.37 3.72944e+13 3.9499e+07 13976.6 TIMING: 204500 CPU: 6867.83, 0.0337861/step Wall: 6867.83, 0.0337861/step, 0.436404 hours remaining, 71739 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204500 7236.0046 12976.6608 5773.5342 92.9071 -31456.0746 99999999.9999 0.0000 0.0000 8506.7447 99999999.9999 303.7313 99999999.9999 99999999.9999 301.7247 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204550 3.34269e+13 -2.73279e+08 2590.69 -4.69634e+13 7.70926e+07 -498.64 3.72944e+13 3.95003e+07 13261.7 GPRESSURE: 204550 3.34269e+13 -2.73279e+08 2596.32 -4.69634e+13 7.70925e+07 -555.677 3.72944e+13 3.95003e+07 13237.6 PRESSAVG: 204550 3.34269e+13 -2.73279e+08 2209.28 -4.69634e+13 7.70918e+07 -1027.8 3.72944e+13 3.94996e+07 14629.1 GPRESSAVG: 204550 3.34269e+13 -2.73279e+08 2210.99 -4.69634e+13 7.70917e+07 -1026.4 3.72944e+13 3.94996e+07 14627.8 ENERGY: 204550 7207.8237 13065.9705 5822.3020 93.9225 -31495.7039 99999999.9999 0.0000 0.0000 8420.3320 99999999.9999 300.6459 99999999.9999 99999999.9999 300.8377 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204600 3.34269e+13 -2.73279e+08 1457.3 -4.69634e+13 7.70918e+07 -1624.03 3.72944e+13 3.94995e+07 15133.8 GPRESSURE: 204600 3.34269e+13 -2.73279e+08 1457.55 -4.69634e+13 7.70919e+07 -1576.29 3.72944e+13 3.94996e+07 15128.9 PRESSAVG: 204600 3.34269e+13 -2.73278e+08 1742.97 -4.69634e+13 7.70916e+07 -1089.26 3.72944e+13 3.94994e+07 14178.2 GPRESSAVG: 204600 3.34269e+13 -2.73278e+08 1743.89 -4.69634e+13 7.70916e+07 -1089.12 3.72944e+13 3.94994e+07 14172.1 ENERGY: 204600 7230.2826 12939.4260 5822.7615 86.4137 -31484.3877 99999999.9999 0.0000 0.0000 8424.4074 99999999.9999 300.7914 99999999.9999 99999999.9999 300.2920 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204650 3.34269e+13 -2.73278e+08 1468.8 -4.69634e+13 7.70913e+07 -939.402 3.72944e+13 3.95001e+07 14162.1 GPRESSURE: 204650 3.34269e+13 -2.73278e+08 1469.55 -4.69634e+13 7.70913e+07 -920.085 3.72944e+13 3.95002e+07 14197.6 PRESSAVG: 204650 3.34269e+13 -2.73278e+08 1790.92 -4.69634e+13 7.70914e+07 -1557.69 3.72944e+13 3.94997e+07 14263.2 GPRESSAVG: 204650 3.34269e+13 -2.73278e+08 1790.41 -4.69634e+13 7.70914e+07 -1553.02 3.72944e+13 3.94997e+07 14260.2 ENERGY: 204650 7170.2140 12958.4861 5857.6624 86.5709 -31488.6651 99999999.9999 0.0000 0.0000 8356.0975 99999999.9999 298.3525 99999999.9999 99999999.9999 298.1831 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204700 3.34269e+13 -2.73278e+08 1830.86 -4.69634e+13 7.70915e+07 -754.53 3.72944e+13 3.94999e+07 13246.8 GPRESSURE: 204700 3.34269e+13 -2.73278e+08 1837.73 -4.69634e+13 7.70915e+07 -767.059 3.72944e+13 3.94999e+07 13309.1 PRESSAVG: 204700 3.34269e+13 -2.73278e+08 1815.42 -4.69634e+13 7.70916e+07 -1496.79 3.72944e+13 3.94991e+07 14342.1 GPRESSAVG: 204700 3.34269e+13 -2.73278e+08 1811.23 -4.69634e+13 7.70916e+07 -1498.65 3.72944e+13 3.94991e+07 14341.4 ENERGY: 204700 7210.8074 13041.0981 5809.4291 90.9226 -31465.5718 99999999.9999 0.0000 0.0000 8290.2950 99999999.9999 296.0030 99999999.9999 99999999.9999 296.4767 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204750 3.34269e+13 -2.73278e+08 2741.78 -4.69634e+13 7.70917e+07 -1615.86 3.72944e+13 3.94993e+07 13868.6 GPRESSURE: 204750 3.34269e+13 -2.73278e+08 2678.31 -4.69634e+13 7.70917e+07 -1581.19 3.72944e+13 3.94992e+07 13954.5 PRESSAVG: 204750 3.34269e+13 -2.73278e+08 1986 -4.69634e+13 7.70919e+07 -1081.44 3.72944e+13 3.95e+07 14183.1 GPRESSAVG: 204750 3.34269e+13 -2.73278e+08 1988.05 -4.69634e+13 7.70919e+07 -1082.24 3.72944e+13 3.95e+07 14180.6 ENERGY: 204750 7201.0207 12957.2879 5813.2810 92.8629 -31486.3925 99999999.9999 0.0000 0.0000 8441.6443 99999999.9999 301.4069 99999999.9999 99999999.9999 298.8338 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204800 3.34269e+13 -2.73279e+08 2145.65 -4.69634e+13 7.7092e+07 -1160.88 3.72944e+13 3.94998e+07 14929.9 GPRESSURE: 204800 3.34269e+13 -2.73279e+08 2178.33 -4.69634e+13 7.70921e+07 -1263.93 3.72944e+13 3.94998e+07 14884.9 PRESSAVG: 204800 3.34269e+13 -2.73279e+08 1981.12 -4.69634e+13 7.70918e+07 -1531.24 3.72944e+13 3.94991e+07 14389 GPRESSAVG: 204800 3.34269e+13 -2.73279e+08 1979.41 -4.69634e+13 7.70918e+07 -1528.11 3.72944e+13 3.94991e+07 14383.3 ENERGY: 204800 7185.2318 13040.1769 5792.1604 99.5902 -31472.3149 99999999.9999 0.0000 0.0000 8423.0062 99999999.9999 300.7414 99999999.9999 99999999.9999 299.6381 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204850 3.34269e+13 -2.73278e+08 1707.5 -4.69634e+13 7.70925e+07 -1619.59 3.72944e+13 3.94992e+07 13232.1 GPRESSURE: 204850 3.34269e+13 -2.73278e+08 1707.58 -4.69634e+13 7.70924e+07 -1568.64 3.72944e+13 3.94992e+07 13199 PRESSAVG: 204850 3.34269e+13 -2.73278e+08 1948.08 -4.69634e+13 7.70916e+07 -1086.69 3.72944e+13 3.94989e+07 14301.2 GPRESSAVG: 204850 3.34269e+13 -2.73278e+08 1947.85 -4.69634e+13 7.70916e+07 -1088.65 3.72944e+13 3.94989e+07 14295.3 ENERGY: 204850 7241.5305 13024.3187 5840.9399 91.6989 -31492.6807 99999999.9999 0.0000 0.0000 8406.6866 99999999.9999 300.1587 99999999.9999 99999999.9999 300.0650 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204900 3.34269e+13 -2.73279e+08 2067.37 -4.69634e+13 7.70912e+07 -1416.85 3.72944e+13 3.9499e+07 14277.4 GPRESSURE: 204900 3.34269e+13 -2.73279e+08 2036.86 -4.69634e+13 7.70912e+07 -1435.64 3.72944e+13 3.9499e+07 14257.9 PRESSAVG: 204900 3.34269e+13 -2.73278e+08 1807.68 -4.69634e+13 7.70913e+07 -1117.24 3.72944e+13 3.94993e+07 14471.5 GPRESSAVG: 204900 3.34269e+13 -2.73278e+08 1807.26 -4.69634e+13 7.70912e+07 -1118.52 3.72944e+13 3.94993e+07 14469.2 ENERGY: 204900 7207.1404 13048.1507 5821.1364 84.0136 -31495.6469 99999999.9999 0.0000 0.0000 8468.2503 99999999.9999 302.3568 99999999.9999 99999999.9999 300.1251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 204950 3.34269e+13 -2.73279e+08 1647.68 -4.69634e+13 7.70927e+07 -1432.48 3.72944e+13 3.95e+07 14748.1 GPRESSURE: 204950 3.34269e+13 -2.73279e+08 1694.07 -4.69634e+13 7.70926e+07 -1381.38 3.72944e+13 3.95e+07 14788.1 PRESSAVG: 204950 3.34269e+13 -2.73279e+08 1782.23 -4.69634e+13 7.70917e+07 -1559.33 3.72944e+13 3.94991e+07 14206.7 GPRESSAVG: 204950 3.34269e+13 -2.73279e+08 1781.32 -4.69634e+13 7.70917e+07 -1554.45 3.72944e+13 3.94991e+07 14201.6 ENERGY: 204950 7174.4663 12890.5794 5822.4409 89.6543 -31505.4436 99999999.9999 0.0000 0.0000 8491.1080 99999999.9999 303.1730 99999999.9999 99999999.9999 298.4909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205000 3.34269e+13 -2.73279e+08 1772.71 -4.69634e+13 7.70901e+07 -374.027 3.72944e+13 3.94993e+07 13597.3 GPRESSURE: 205000 3.34269e+13 -2.73279e+08 1845.31 -4.69634e+13 7.70901e+07 -464.761 3.72944e+13 3.94992e+07 13599.5 PRESSAVG: 205000 3.34269e+13 -2.73279e+08 1955.23 -4.69634e+13 7.70916e+07 -1234.62 3.72944e+13 3.94993e+07 14593.6 GPRESSAVG: 205000 3.34269e+13 -2.73279e+08 1961.58 -4.69634e+13 7.70916e+07 -1244.91 3.72944e+13 3.94993e+07 14595.2 TIMING: 205000 CPU: 6884.57, 0.0334796/step Wall: 6884.57, 0.0334796/step, 0.427794 hours remaining, 71860 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 205000 7191.7815 13055.0189 5822.7989 95.2865 -31475.6773 99999999.9999 0.0000 0.0000 8363.7040 99999999.9999 298.6240 99999999.9999 99999999.9999 300.6278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205050 3.34269e+13 -2.73278e+08 2002.95 -4.69634e+13 7.70903e+07 -717.98 3.72944e+13 3.95004e+07 13928.4 GPRESSURE: 205050 3.34269e+13 -2.73278e+08 2005.09 -4.69634e+13 7.70903e+07 -692.71 3.72944e+13 3.95005e+07 13914.1 PRESSAVG: 205050 3.34269e+13 -2.73279e+08 1944.32 -4.69634e+13 7.70914e+07 -1128.69 3.72944e+13 3.94999e+07 14115.2 GPRESSAVG: 205050 3.34269e+13 -2.73279e+08 1937.27 -4.69634e+13 7.70914e+07 -1132.86 3.72944e+13 3.94999e+07 14107 ENERGY: 205050 7183.2877 13065.0466 5832.3200 84.4029 -31496.5337 99999999.9999 0.0000 0.0000 8479.6779 99999999.9999 302.7649 99999999.9999 99999999.9999 300.5102 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205100 3.34269e+13 -2.73279e+08 1483.41 -4.69634e+13 7.70925e+07 -1273.44 3.72944e+13 3.94984e+07 15230.1 GPRESSURE: 205100 3.34269e+13 -2.73279e+08 1427.75 -4.69634e+13 7.70925e+07 -1263.38 3.72944e+13 3.94984e+07 15276.6 PRESSAVG: 205100 3.34269e+13 -2.73279e+08 1840.66 -4.69634e+13 7.70915e+07 -1155.78 3.72944e+13 3.94992e+07 14193.7 GPRESSAVG: 205100 3.34269e+13 -2.73279e+08 1842.08 -4.69634e+13 7.70915e+07 -1145.57 3.72944e+13 3.94992e+07 14191.9 ENERGY: 205100 7159.0910 13025.6366 5820.6120 86.7167 -31492.0694 99999999.9999 0.0000 0.0000 8444.3157 99999999.9999 301.5023 99999999.9999 99999999.9999 299.6651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205150 3.34269e+13 -2.7328e+08 1863.36 -4.69634e+13 7.70925e+07 -1628.34 3.72944e+13 3.94989e+07 13826.8 GPRESSURE: 205150 3.34269e+13 -2.7328e+08 1877.47 -4.69634e+13 7.70925e+07 -1667.73 3.72944e+13 3.94989e+07 13821 PRESSAVG: 205150 3.34269e+13 -2.73279e+08 1937.89 -4.69634e+13 7.70914e+07 -1188.88 3.72944e+13 3.94998e+07 14664 GPRESSAVG: 205150 3.34269e+13 -2.73279e+08 1939.54 -4.69634e+13 7.70914e+07 -1193.5 3.72944e+13 3.94998e+07 14661.5 ENERGY: 205150 7238.6573 13006.4649 5820.3144 86.6248 -31468.8163 99999999.9999 0.0000 0.0000 8503.8902 99999999.9999 303.6294 99999999.9999 99999999.9999 300.4955 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205200 3.34269e+13 -2.73279e+08 2171.34 -4.69634e+13 7.70923e+07 -1759.45 3.72944e+13 3.94993e+07 15497.4 GPRESSURE: 205200 3.34269e+13 -2.73279e+08 2094.81 -4.69634e+13 7.70922e+07 -1741.3 3.72944e+13 3.94993e+07 15479.1 PRESSAVG: 205200 3.34269e+13 -2.73278e+08 1908.82 -4.69634e+13 7.70917e+07 -1470.18 3.72944e+13 3.94989e+07 14290.7 GPRESSAVG: 205200 3.34269e+13 -2.73278e+08 1904.74 -4.69634e+13 7.70917e+07 -1469.07 3.72944e+13 3.94989e+07 14288.3 ENERGY: 205200 7207.5115 12954.5733 5879.4921 98.3451 -31504.8803 99999999.9999 0.0000 0.0000 8468.2471 99999999.9999 302.3567 99999999.9999 99999999.9999 301.2663 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205250 3.34269e+13 -2.73278e+08 1817.68 -4.69634e+13 7.70912e+07 -1648.67 3.72944e+13 3.94978e+07 13673.2 GPRESSURE: 205250 3.34269e+13 -2.73279e+08 1834 -4.69634e+13 7.70912e+07 -1630.94 3.72944e+13 3.94978e+07 13671.2 PRESSAVG: 205250 3.34269e+13 -2.73278e+08 1933.89 -4.69634e+13 7.70917e+07 -1295.2 3.72944e+13 3.94998e+07 14234.6 GPRESSAVG: 205250 3.34269e+13 -2.73278e+08 1933.32 -4.69634e+13 7.70917e+07 -1288.1 3.72944e+13 3.94998e+07 14229 ENERGY: 205250 7181.2024 12967.7958 5807.4879 85.0085 -31454.9567 99999999.9999 0.0000 0.0000 8587.9273 99999999.9999 306.6299 99999999.9999 99999999.9999 301.3157 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205300 3.34269e+13 -2.73278e+08 1955.84 -4.69634e+13 7.70912e+07 -223.168 3.72944e+13 3.94991e+07 14448.6 GPRESSURE: 205300 3.34269e+13 -2.73278e+08 1990.71 -4.69634e+13 7.70912e+07 -263.935 3.72944e+13 3.94991e+07 14426.3 PRESSAVG: 205300 3.34269e+13 -2.73278e+08 2029.46 -4.69634e+13 7.70916e+07 -1173.01 3.72944e+13 3.94989e+07 14498.8 GPRESSAVG: 205300 3.34269e+13 -2.73278e+08 2034.03 -4.69634e+13 7.70916e+07 -1178.37 3.72944e+13 3.94989e+07 14493.9 ENERGY: 205300 7216.0610 13091.3567 5837.1700 87.6483 -31473.0698 99999999.9999 0.0000 0.0000 8335.9598 99999999.9999 297.6334 99999999.9999 99999999.9999 301.7677 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205350 3.34269e+13 -2.73279e+08 1922.28 -4.69634e+13 7.70908e+07 -1242.34 3.72944e+13 3.94992e+07 13952.9 GPRESSURE: 205350 3.34269e+13 -2.73279e+08 1899.43 -4.69634e+13 7.70908e+07 -1250.32 3.72944e+13 3.94992e+07 13968.2 PRESSAVG: 205350 3.34269e+13 -2.73279e+08 1584.58 -4.69634e+13 7.70916e+07 -946.755 3.72944e+13 3.94986e+07 13973.5 GPRESSAVG: 205350 3.34269e+13 -2.73279e+08 1580.52 -4.69634e+13 7.70916e+07 -951.997 3.72944e+13 3.94986e+07 13973.4 ENERGY: 205350 7178.0738 13078.7929 5834.0993 93.5022 -31460.1696 99999999.9999 0.0000 0.0000 8408.3932 99999999.9999 300.2197 99999999.9999 99999999.9999 300.5179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205400 3.34269e+13 -2.73278e+08 1934.05 -4.69634e+13 7.70915e+07 -995.699 3.72944e+13 3.95e+07 15078.8 GPRESSURE: 205400 3.34269e+13 -2.73278e+08 1857.37 -4.69634e+13 7.70916e+07 -947.775 3.72944e+13 3.95e+07 15059.9 PRESSAVG: 205400 3.34269e+13 -2.73279e+08 2070.94 -4.69634e+13 7.70918e+07 -1388.49 3.72944e+13 3.94996e+07 14333.7 GPRESSAVG: 205400 3.34269e+13 -2.73279e+08 2068.88 -4.69634e+13 7.70918e+07 -1386.98 3.72944e+13 3.94996e+07 14327.3 ENERGY: 205400 7193.9042 13157.5135 5806.0899 91.2214 -31465.6522 99999999.9999 0.0000 0.0000 8436.4231 99999999.9999 301.2205 99999999.9999 99999999.9999 300.9821 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205450 3.34269e+13 -2.73278e+08 2265.51 -4.69634e+13 7.70925e+07 -1611.68 3.72944e+13 3.95e+07 13860.6 GPRESSURE: 205450 3.34269e+13 -2.73278e+08 2293.1 -4.69634e+13 7.70924e+07 -1611.49 3.72944e+13 3.95e+07 13845.6 PRESSAVG: 205450 3.34269e+13 -2.73279e+08 2069.86 -4.69634e+13 7.70915e+07 -1344.53 3.72944e+13 3.94994e+07 14167.4 GPRESSAVG: 205450 3.34269e+13 -2.73279e+08 2071.15 -4.69634e+13 7.70915e+07 -1344.53 3.72944e+13 3.94994e+07 14166 ENERGY: 205450 7211.2312 13040.0586 5844.5838 91.0568 -31464.5186 99999999.9999 0.0000 0.0000 8470.5532 99999999.9999 302.4391 99999999.9999 99999999.9999 301.9236 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205500 3.34269e+13 -2.73279e+08 1565.54 -4.69634e+13 7.70928e+07 -1887.11 3.72944e+13 3.94998e+07 14590.8 GPRESSURE: 205500 3.34269e+13 -2.73279e+08 1556.37 -4.69634e+13 7.70929e+07 -1951.03 3.72944e+13 3.94998e+07 14578.8 PRESSAVG: 205500 3.34269e+13 -2.73279e+08 1932.1 -4.69634e+13 7.70916e+07 -1387.28 3.72944e+13 3.94987e+07 14535 GPRESSAVG: 205500 3.34269e+13 -2.73279e+08 1936.98 -4.69634e+13 7.70916e+07 -1389.99 3.72944e+13 3.94987e+07 14531.3 TIMING: 205500 CPU: 6901.31, 0.0334663/step Wall: 6901.31, 0.0334663/step, 0.422977 hours remaining, 71755 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 205500 7222.1323 13090.8866 5788.7449 90.9202 -31443.0704 99999999.9999 0.0000 0.0000 8486.3485 99999999.9999 303.0030 99999999.9999 99999999.9999 302.2260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205550 3.34269e+13 -2.73279e+08 1914.47 -4.69634e+13 7.70906e+07 -1048.26 3.72944e+13 3.94987e+07 15241 GPRESSURE: 205550 3.34269e+13 -2.73279e+08 1885.8 -4.69634e+13 7.70907e+07 -1020.35 3.72944e+13 3.94987e+07 15216.7 PRESSAVG: 205550 3.34269e+13 -2.73279e+08 1942.5 -4.69634e+13 7.70914e+07 -1259 3.72944e+13 3.94996e+07 14602 GPRESSAVG: 205550 3.34269e+13 -2.73279e+08 1939.51 -4.69634e+13 7.70914e+07 -1257.47 3.72944e+13 3.94996e+07 14599.4 ENERGY: 205550 7241.7753 13089.0097 5813.0965 88.6974 -31480.5291 99999999.9999 0.0000 0.0000 8487.0391 99999999.9999 303.0277 99999999.9999 99999999.9999 301.9304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205600 3.34269e+13 -2.73279e+08 1841.53 -4.69634e+13 7.7091e+07 -1382.59 3.72944e+13 3.9498e+07 14414 GPRESSURE: 205600 3.34269e+13 -2.73279e+08 1806.39 -4.69634e+13 7.7091e+07 -1366.96 3.72944e+13 3.9498e+07 14457.9 PRESSAVG: 205600 3.34269e+13 -2.73279e+08 1886.05 -4.69634e+13 7.70913e+07 -1223.45 3.72944e+13 3.94998e+07 14202.5 GPRESSAVG: 205600 3.34269e+13 -2.73279e+08 1887.43 -4.69634e+13 7.70913e+07 -1221.83 3.72944e+13 3.94998e+07 14195.9 ENERGY: 205600 7207.8580 13095.3521 5811.6654 96.7996 -31450.6401 99999999.9999 0.0000 0.0000 8418.0632 99999999.9999 300.5649 99999999.9999 99999999.9999 302.6711 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205650 3.34269e+13 -2.73278e+08 1287.46 -4.69634e+13 7.70913e+07 -843.748 3.72944e+13 3.94977e+07 14073.3 GPRESSURE: 205650 3.34269e+13 -2.73278e+08 1329.87 -4.69634e+13 7.70914e+07 -784.416 3.72944e+13 3.94978e+07 14025.5 PRESSAVG: 205650 3.34269e+13 -2.73279e+08 1697.77 -4.69634e+13 7.70917e+07 -978.049 3.72944e+13 3.94994e+07 14296.4 GPRESSAVG: 205650 3.34269e+13 -2.73279e+08 1695.14 -4.69634e+13 7.70917e+07 -974.813 3.72944e+13 3.94994e+07 14294.5 ENERGY: 205650 7151.7710 12993.4185 5831.5731 92.3434 -31448.8980 99999999.9999 0.0000 0.0000 8519.6195 99999999.9999 304.1910 99999999.9999 99999999.9999 302.7313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205700 3.34269e+13 -2.73278e+08 2010.8 -4.69634e+13 7.70923e+07 -1659.53 3.72944e+13 3.95013e+07 15283.9 GPRESSURE: 205700 3.34269e+13 -2.73278e+08 2040.84 -4.69634e+13 7.70923e+07 -1649.79 3.72944e+13 3.95014e+07 15258.1 PRESSAVG: 205700 3.34269e+13 -2.73278e+08 1931.38 -4.69634e+13 7.70915e+07 -1479.64 3.72944e+13 3.94993e+07 14076.5 GPRESSAVG: 205700 3.34269e+13 -2.73278e+08 1931.22 -4.69634e+13 7.70915e+07 -1482.35 3.72944e+13 3.94993e+07 14072.8 ENERGY: 205700 7194.8251 13090.3657 5825.3457 84.4931 -31479.2502 99999999.9999 0.0000 0.0000 8468.9452 99999999.9999 302.3817 99999999.9999 99999999.9999 301.6630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205750 3.34269e+13 -2.73278e+08 1945.79 -4.69634e+13 7.70918e+07 -1870.01 3.72944e+13 3.95012e+07 13989.4 GPRESSURE: 205750 3.34269e+13 -2.73278e+08 1941.44 -4.69634e+13 7.70918e+07 -1924.07 3.72944e+13 3.95012e+07 13990.7 PRESSAVG: 205750 3.34269e+13 -2.73278e+08 1823.91 -4.69634e+13 7.70919e+07 -1537.4 3.72944e+13 3.94998e+07 14233.8 GPRESSAVG: 205750 3.34269e+13 -2.73278e+08 1823.83 -4.69634e+13 7.70919e+07 -1534.09 3.72944e+13 3.94998e+07 14228.4 ENERGY: 205750 7181.5474 13156.6344 5838.8834 92.1206 -31468.8378 99999999.9999 0.0000 0.0000 8442.8055 99999999.9999 301.4483 99999999.9999 99999999.9999 301.6660 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205800 3.34269e+13 -2.73279e+08 1929.84 -4.69634e+13 7.70919e+07 -844.038 3.72944e+13 3.95002e+07 12643.7 GPRESSURE: 205800 3.34269e+13 -2.73279e+08 1945.98 -4.69634e+13 7.7092e+07 -829.179 3.72944e+13 3.95001e+07 12634.7 PRESSAVG: 205800 3.34269e+13 -2.73279e+08 1645.79 -4.69634e+13 7.70915e+07 -1149.41 3.72944e+13 3.94995e+07 14037.2 GPRESSAVG: 205800 3.34269e+13 -2.73279e+08 1642.98 -4.69634e+13 7.70915e+07 -1150.85 3.72944e+13 3.94995e+07 14034.2 ENERGY: 205800 7222.7976 13157.2912 5838.7996 91.0960 -31447.5169 99999999.9999 0.0000 0.0000 8441.6085 99999999.9999 301.4056 99999999.9999 99999999.9999 302.8812 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205850 3.34269e+13 -2.73278e+08 2069.86 -4.69634e+13 7.70919e+07 -1825.93 3.72944e+13 3.95e+07 14462.4 GPRESSURE: 205850 3.34269e+13 -2.73278e+08 2127.98 -4.69634e+13 7.70919e+07 -1739.66 3.72944e+13 3.94999e+07 14405 PRESSAVG: 205850 3.34269e+13 -2.73278e+08 2023.84 -4.69634e+13 7.70917e+07 -1537.73 3.72944e+13 3.94994e+07 14796.9 GPRESSAVG: 205850 3.34269e+13 -2.73278e+08 2025.84 -4.69634e+13 7.70917e+07 -1535.28 3.72944e+13 3.94994e+07 14787.3 ENERGY: 205850 7291.1378 13066.2041 5862.1913 93.3562 -31467.7595 99999999.9999 0.0000 0.0000 8423.9640 99999999.9999 300.7756 99999999.9999 99999999.9999 302.6426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205900 3.34269e+13 -2.73279e+08 1599.31 -4.69634e+13 7.70924e+07 -1595 3.72944e+13 3.94992e+07 13867.2 GPRESSURE: 205900 3.34269e+13 -2.73279e+08 1619.15 -4.69634e+13 7.70924e+07 -1663.51 3.72944e+13 3.94991e+07 13917.2 PRESSAVG: 205900 3.34269e+13 -2.73279e+08 1870.16 -4.69634e+13 7.70912e+07 -1217.2 3.72944e+13 3.94996e+07 14417.2 GPRESSAVG: 205900 3.34269e+13 -2.73279e+08 1870.28 -4.69634e+13 7.70912e+07 -1216.13 3.72944e+13 3.94996e+07 14418.2 ENERGY: 205900 7186.9911 13054.5484 5873.6802 83.3498 -31482.0214 99999999.9999 0.0000 0.0000 8495.4814 99999999.9999 303.3291 99999999.9999 99999999.9999 301.9584 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 205950 3.34269e+13 -2.73278e+08 2224.64 -4.69634e+13 7.70913e+07 -1197.16 3.72944e+13 3.94966e+07 14260.6 GPRESSURE: 205950 3.34269e+13 -2.73278e+08 2174.18 -4.69634e+13 7.70913e+07 -1154.94 3.72944e+13 3.94965e+07 14297 PRESSAVG: 205950 3.34269e+13 -2.73278e+08 1711.65 -4.69634e+13 7.70916e+07 -1433.48 3.72944e+13 3.94996e+07 14099.2 GPRESSAVG: 205950 3.34269e+13 -2.73278e+08 1705.4 -4.69634e+13 7.70916e+07 -1432.5 3.72944e+13 3.94996e+07 14093.9 ENERGY: 205950 7198.8954 13021.7631 5857.3086 85.8206 -31468.3480 99999999.9999 0.0000 0.0000 8438.8714 99999999.9999 301.3079 99999999.9999 99999999.9999 301.6885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206000 3.34269e+13 -2.73279e+08 2266.01 -4.69634e+13 7.70906e+07 -1579.16 3.72944e+13 3.9499e+07 14765.4 GPRESSURE: 206000 3.34269e+13 -2.73279e+08 2259.56 -4.69634e+13 7.70905e+07 -1593.79 3.72944e+13 3.9499e+07 14784.6 PRESSAVG: 206000 3.34269e+13 -2.73279e+08 1993.1 -4.69634e+13 7.70913e+07 -1305.57 3.72944e+13 3.94984e+07 13992.8 GPRESSAVG: 206000 3.34269e+13 -2.73279e+08 1996.25 -4.69634e+13 7.70913e+07 -1307.64 3.72944e+13 3.94984e+07 13991.6 TIMING: 206000 CPU: 6918.08, 0.0335537/step Wall: 6918.08, 0.0335537/step, 0.419421 hours remaining, 71867 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206000 7218.7271 13062.7538 5833.5678 74.5327 -31444.4884 99999999.9999 0.0000 0.0000 8372.7490 99999999.9999 298.9470 99999999.9999 99999999.9999 300.5603 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 WRITING COORDINATES TO DCD FILE AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206050 3.34269e+13 -2.73278e+08 1826.8 -4.69634e+13 7.70911e+07 -700.473 3.72944e+13 3.95002e+07 13744.1 GPRESSURE: 206050 3.34269e+13 -2.73278e+08 1850.8 -4.69634e+13 7.70912e+07 -618.751 3.72944e+13 3.95002e+07 13699 PRESSAVG: 206050 3.34269e+13 -2.73278e+08 2116.46 -4.69634e+13 7.70915e+07 -1203.91 3.72944e+13 3.94994e+07 14224.8 GPRESSAVG: 206050 3.34269e+13 -2.73278e+08 2116.31 -4.69634e+13 7.70915e+07 -1200.66 3.72944e+13 3.94994e+07 14220.1 ENERGY: 206050 7201.1986 13059.3987 5830.8895 96.5643 -31470.0389 99999999.9999 0.0000 0.0000 8406.4837 99999999.9999 300.1515 99999999.9999 99999999.9999 301.3616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206100 3.34269e+13 -2.73277e+08 2275.28 -4.69634e+13 7.70928e+07 -1453.49 3.72944e+13 3.95012e+07 13919.5 GPRESSURE: 206100 3.34269e+13 -2.73277e+08 2310.4 -4.69634e+13 7.70928e+07 -1492.55 3.72944e+13 3.95013e+07 13912.5 PRESSAVG: 206100 3.34269e+13 -2.73279e+08 1749.4 -4.69634e+13 7.70916e+07 -1182.41 3.72944e+13 3.94994e+07 14358.1 GPRESSAVG: 206100 3.34269e+13 -2.73279e+08 1754.71 -4.69634e+13 7.70916e+07 -1186.55 3.72944e+13 3.94994e+07 14350.1 ENERGY: 206100 7182.6236 13058.6936 5773.8070 94.4110 -31439.4098 99999999.9999 0.0000 0.0000 8443.3270 99999999.9999 301.4670 99999999.9999 99999999.9999 300.3874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206150 3.34269e+13 -2.73278e+08 2458.37 -4.69634e+13 7.70919e+07 -1672.24 3.72944e+13 3.94996e+07 13523.9 GPRESSURE: 206150 3.34269e+13 -2.73278e+08 2457.43 -4.69634e+13 7.70919e+07 -1755.37 3.72944e+13 3.94997e+07 13526.1 PRESSAVG: 206150 3.34269e+13 -2.73278e+08 1953.36 -4.69634e+13 7.70915e+07 -1407.33 3.72944e+13 3.94995e+07 14420.5 GPRESSAVG: 206150 3.34269e+13 -2.73278e+08 1952.8 -4.69634e+13 7.70915e+07 -1408.2 3.72944e+13 3.94995e+07 14420.4 ENERGY: 206150 7167.6981 13009.5692 5856.3428 89.2267 -31458.0807 99999999.9999 0.0000 0.0000 8485.1936 99999999.9999 302.9618 99999999.9999 99999999.9999 299.7253 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206200 3.34269e+13 -2.7328e+08 1580.74 -4.69634e+13 7.70916e+07 -1314.37 3.72944e+13 3.94997e+07 14401.3 GPRESSURE: 206200 3.34269e+13 -2.7328e+08 1578.37 -4.69634e+13 7.70915e+07 -1361.37 3.72944e+13 3.94997e+07 14403.2 PRESSAVG: 206200 3.34269e+13 -2.73279e+08 1818.05 -4.69634e+13 7.70911e+07 -1318.45 3.72944e+13 3.9499e+07 14281.8 GPRESSAVG: 206200 3.34269e+13 -2.73279e+08 1820.84 -4.69634e+13 7.70911e+07 -1320.19 3.72944e+13 3.94991e+07 14276.2 ENERGY: 206200 7162.3108 12938.1158 5821.8823 96.5850 -31473.6302 99999999.9999 0.0000 0.0000 8491.9982 99999999.9999 303.2048 99999999.9999 99999999.9999 300.3823 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206250 3.34269e+13 -2.73279e+08 1723.77 -4.69634e+13 7.70915e+07 -1458.54 3.72944e+13 3.94979e+07 14898.6 GPRESSURE: 206250 3.34269e+13 -2.73279e+08 1712.34 -4.69634e+13 7.70915e+07 -1479.04 3.72944e+13 3.94979e+07 14911.2 PRESSAVG: 206250 3.34269e+13 -2.73278e+08 2196.21 -4.69634e+13 7.70917e+07 -1294.66 3.72944e+13 3.94995e+07 14716 GPRESSAVG: 206250 3.34269e+13 -2.73278e+08 2194.55 -4.69634e+13 7.70917e+07 -1291.6 3.72944e+13 3.94995e+07 14711.9 ENERGY: 206250 7167.5895 13075.3703 5851.9576 96.6156 -31478.8788 99999999.9999 0.0000 0.0000 8384.9961 99999999.9999 299.3843 99999999.9999 99999999.9999 301.0063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206300 3.34269e+13 -2.73279e+08 1997.88 -4.69634e+13 7.70904e+07 -1873.38 3.72944e+13 3.94979e+07 13781.8 GPRESSURE: 206300 3.34269e+13 -2.73279e+08 2001.94 -4.69634e+13 7.70904e+07 -1908.2 3.72944e+13 3.94979e+07 13776.3 PRESSAVG: 206300 3.34269e+13 -2.73279e+08 1958.85 -4.69634e+13 7.70916e+07 -1218.74 3.72944e+13 3.94995e+07 14042.2 GPRESSAVG: 206300 3.34269e+13 -2.73279e+08 1960.62 -4.69634e+13 7.70916e+07 -1221.03 3.72944e+13 3.94995e+07 14034.8 ENERGY: 206300 7196.9286 13146.4425 5835.8176 87.4540 -31421.6647 99999999.9999 0.0000 0.0000 8347.6321 99999999.9999 298.0502 99999999.9999 99999999.9999 301.4233 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206350 3.34269e+13 -2.73279e+08 1868.19 -4.69634e+13 7.70907e+07 -899.714 3.72944e+13 3.9498e+07 14657.9 GPRESSURE: 206350 3.34269e+13 -2.73279e+08 1846.37 -4.69634e+13 7.70908e+07 -886.756 3.72944e+13 3.9498e+07 14644 PRESSAVG: 206350 3.34269e+13 -2.73278e+08 1737.34 -4.69634e+13 7.70918e+07 -1377.2 3.72944e+13 3.94996e+07 14266.7 GPRESSAVG: 206350 3.34269e+13 -2.73278e+08 1735.73 -4.69634e+13 7.70918e+07 -1372.01 3.72944e+13 3.94996e+07 14265.2 ENERGY: 206350 7194.0624 13048.9243 5825.5231 82.1810 -31484.8814 99999999.9999 0.0000 0.0000 8521.1896 99999999.9999 304.2470 99999999.9999 99999999.9999 301.7911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206400 3.34269e+13 -2.73279e+08 2207.93 -4.69634e+13 7.70917e+07 -840.354 3.72944e+13 3.9501e+07 13099.1 GPRESSURE: 206400 3.34269e+13 -2.73279e+08 2217.99 -4.69634e+13 7.70918e+07 -831.847 3.72944e+13 3.95009e+07 13076.1 PRESSAVG: 206400 3.34269e+13 -2.73279e+08 1896.52 -4.69634e+13 7.70916e+07 -1017.63 3.72944e+13 3.94991e+07 13952.4 GPRESSAVG: 206400 3.34269e+13 -2.73279e+08 1898.85 -4.69634e+13 7.70916e+07 -1018.15 3.72944e+13 3.94991e+07 13949.5 ENERGY: 206400 7206.1630 13078.0826 5817.6055 98.1021 -31499.1683 99999999.9999 0.0000 0.0000 8366.7175 99999999.9999 298.7316 99999999.9999 99999999.9999 300.3386 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206450 3.34269e+13 -2.73279e+08 2314.07 -4.69634e+13 7.70929e+07 -1705.51 3.72944e+13 3.95014e+07 14207.2 GPRESSURE: 206450 3.34269e+13 -2.73279e+08 2261.33 -4.69634e+13 7.70929e+07 -1764.28 3.72944e+13 3.95014e+07 14230.4 PRESSAVG: 206450 3.34269e+13 -2.73279e+08 2018.07 -4.69634e+13 7.70917e+07 -1390.86 3.72944e+13 3.94995e+07 14366.3 GPRESSAVG: 206450 3.34269e+13 -2.73279e+08 2016.42 -4.69634e+13 7.70917e+07 -1391.51 3.72944e+13 3.94995e+07 14360 ENERGY: 206450 7251.3477 13111.5347 5827.5722 92.3279 -31484.2449 99999999.9999 0.0000 0.0000 8330.1469 99999999.9999 297.4259 99999999.9999 99999999.9999 299.0820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206500 3.34269e+13 -2.73278e+08 2207.27 -4.69634e+13 7.70915e+07 -1476.06 3.72944e+13 3.9499e+07 13286.4 GPRESSURE: 206500 3.34269e+13 -2.73278e+08 2234.55 -4.69634e+13 7.70915e+07 -1507.85 3.72944e+13 3.94989e+07 13361.6 PRESSAVG: 206500 3.34269e+13 -2.73279e+08 1878.42 -4.69634e+13 7.70917e+07 -1494.58 3.72944e+13 3.94996e+07 14362.3 GPRESSAVG: 206500 3.34269e+13 -2.73279e+08 1879.06 -4.69634e+13 7.70917e+07 -1497.51 3.72944e+13 3.94996e+07 14359.7 TIMING: 206500 CPU: 6934.84, 0.0335168/step Wall: 6934.84, 0.0335168/step, 0.414305 hours remaining, 71685 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206500 7210.3200 13060.2010 5787.6195 100.0098 -31448.6049 99999999.9999 0.0000 0.0000 8488.5543 99999999.9999 303.0818 99999999.9999 99999999.9999 300.9543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206550 3.34269e+13 -2.73279e+08 1140.4 -4.69634e+13 7.70925e+07 -1528.68 3.72944e+13 3.94986e+07 14150.5 GPRESSURE: 206550 3.34269e+13 -2.73279e+08 1076.34 -4.69634e+13 7.70924e+07 -1473 3.72944e+13 3.94987e+07 14196.5 PRESSAVG: 206550 3.34269e+13 -2.73279e+08 1921.91 -4.69634e+13 7.70919e+07 -1322.48 3.72944e+13 3.94991e+07 14179.5 GPRESSAVG: 206550 3.34269e+13 -2.73279e+08 1922.24 -4.69634e+13 7.70919e+07 -1315.26 3.72944e+13 3.94991e+07 14180.1 ENERGY: 206550 7183.9862 13166.8785 5838.7628 87.8848 -31459.1476 99999999.9999 0.0000 0.0000 8410.0612 99999999.9999 300.2792 99999999.9999 99999999.9999 302.2206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206600 3.34269e+13 -2.73279e+08 1943.11 -4.69634e+13 7.70923e+07 -1301.63 3.72944e+13 3.94979e+07 14628.2 GPRESSURE: 206600 3.34269e+13 -2.73279e+08 1906.32 -4.69634e+13 7.70923e+07 -1343.33 3.72944e+13 3.94979e+07 14684.6 PRESSAVG: 206600 3.34269e+13 -2.73279e+08 1723.99 -4.69634e+13 7.70915e+07 -1276.38 3.72944e+13 3.94992e+07 14420.1 GPRESSAVG: 206600 3.34269e+13 -2.73279e+08 1720.66 -4.69634e+13 7.70915e+07 -1279.66 3.72944e+13 3.94992e+07 14411.7 ENERGY: 206600 7191.3323 13099.6946 5831.5926 76.5909 -31480.0060 99999999.9999 0.0000 0.0000 8462.5300 99999999.9999 302.1526 99999999.9999 99999999.9999 302.2875 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206650 3.34269e+13 -2.73278e+08 2827.93 -4.69634e+13 7.70912e+07 78.8615 3.72944e+13 3.94984e+07 14518.9 GPRESSURE: 206650 3.34269e+13 -2.73278e+08 2830.25 -4.69634e+13 7.70912e+07 37.1353 3.72944e+13 3.94984e+07 14593.2 PRESSAVG: 206650 3.34269e+13 -2.73279e+08 2005.89 -4.69634e+13 7.70912e+07 -1026.7 3.72944e+13 3.94987e+07 14166 GPRESSAVG: 206650 3.34269e+13 -2.73279e+08 2004.45 -4.69634e+13 7.70912e+07 -1030.31 3.72944e+13 3.94987e+07 14164.9 ENERGY: 206650 7181.5091 13129.7161 5833.7452 86.4712 -31482.6628 99999999.9999 0.0000 0.0000 8373.6334 99999999.9999 298.9786 99999999.9999 99999999.9999 300.7736 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206700 3.34269e+13 -2.73279e+08 2225.48 -4.69634e+13 7.7091e+07 -1108.87 3.72944e+13 3.94989e+07 14467.6 GPRESSURE: 206700 3.34269e+13 -2.73279e+08 2290.37 -4.69634e+13 7.70911e+07 -1013.33 3.72944e+13 3.94988e+07 14438.2 PRESSAVG: 206700 3.34269e+13 -2.73279e+08 1932.13 -4.69634e+13 7.70918e+07 -1100.22 3.72944e+13 3.94994e+07 14470.8 GPRESSAVG: 206700 3.34269e+13 -2.73279e+08 1934.05 -4.69634e+13 7.70918e+07 -1094.89 3.72944e+13 3.94994e+07 14467.8 ENERGY: 206700 7117.2021 12960.7192 5827.9874 81.5285 -31454.4516 99999999.9999 0.0000 0.0000 8484.9662 99999999.9999 302.9537 99999999.9999 99999999.9999 300.2439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206750 3.34269e+13 -2.73279e+08 1169.68 -4.69634e+13 7.70912e+07 -1481.34 3.72944e+13 3.94984e+07 13683 GPRESSURE: 206750 3.34269e+13 -2.73279e+08 1188.54 -4.69634e+13 7.70912e+07 -1503.36 3.72944e+13 3.94985e+07 13663.9 PRESSAVG: 206750 3.34269e+13 -2.73279e+08 1877.53 -4.69634e+13 7.70915e+07 -1513.35 3.72944e+13 3.94988e+07 14066.3 GPRESSAVG: 206750 3.34269e+13 -2.73279e+08 1880.88 -4.69634e+13 7.70915e+07 -1510.79 3.72944e+13 3.94988e+07 14063.8 ENERGY: 206750 7137.4400 12977.9848 5849.1073 94.2576 -31461.6906 99999999.9999 0.0000 0.0000 8339.8941 99999999.9999 297.7739 99999999.9999 99999999.9999 298.2672 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206800 3.34269e+13 -2.73279e+08 2125.12 -4.69634e+13 7.70919e+07 -840.9 3.72944e+13 3.95001e+07 14820.3 GPRESSURE: 206800 3.34269e+13 -2.73279e+08 2057.75 -4.69634e+13 7.7092e+07 -847.021 3.72944e+13 3.95001e+07 14834 PRESSAVG: 206800 3.34269e+13 -2.73279e+08 1962.27 -4.69634e+13 7.70917e+07 -1316.65 3.72944e+13 3.94995e+07 14548.8 GPRESSAVG: 206800 3.34269e+13 -2.73279e+08 1955.63 -4.69634e+13 7.70917e+07 -1323.52 3.72944e+13 3.94995e+07 14542 ENERGY: 206800 7192.1667 13007.0955 5846.2973 96.5350 -31494.2569 99999999.9999 0.0000 0.0000 8401.2549 99999999.9999 299.9648 99999999.9999 99999999.9999 299.3309 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206850 3.34269e+13 -2.73278e+08 2277.97 -4.69634e+13 7.70915e+07 -1051.29 3.72944e+13 3.94995e+07 15294.8 GPRESSURE: 206850 3.34269e+13 -2.73278e+08 2265.8 -4.69634e+13 7.70915e+07 -1056.23 3.72944e+13 3.94995e+07 15253.2 PRESSAVG: 206850 3.34269e+13 -2.73279e+08 1974.3 -4.69634e+13 7.70915e+07 -1333.65 3.72944e+13 3.94995e+07 14140.7 GPRESSAVG: 206850 3.34269e+13 -2.73279e+08 1973.69 -4.69634e+13 7.70915e+07 -1328.14 3.72944e+13 3.94995e+07 14137.4 ENERGY: 206850 7173.7490 13136.0043 5847.6029 87.4124 -31482.2721 99999999.9999 0.0000 0.0000 8275.5980 99999999.9999 295.4782 99999999.9999 99999999.9999 298.4376 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206900 3.34269e+13 -2.73279e+08 1791.23 -4.69634e+13 7.7092e+07 -1833.27 3.72944e+13 3.95001e+07 13008.7 GPRESSURE: 206900 3.34269e+13 -2.73279e+08 1785.26 -4.69634e+13 7.7092e+07 -1781.17 3.72944e+13 3.95001e+07 13085.9 PRESSAVG: 206900 3.34269e+13 -2.73279e+08 1864.22 -4.69634e+13 7.70915e+07 -1265.38 3.72944e+13 3.94996e+07 14458 GPRESSAVG: 206900 3.34269e+13 -2.73279e+08 1865.77 -4.69634e+13 7.70915e+07 -1269.31 3.72944e+13 3.94996e+07 14456.2 ENERGY: 206900 7239.2183 12949.8445 5883.2467 93.0626 -31438.2024 99999999.9999 0.0000 0.0000 8321.5004 99999999.9999 297.1172 99999999.9999 99999999.9999 298.7191 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 206950 3.34269e+13 -2.73278e+08 2104.42 -4.69634e+13 7.70911e+07 -1501.16 3.72944e+13 3.94985e+07 14556.4 GPRESSURE: 206950 3.34269e+13 -2.73278e+08 2108.16 -4.69634e+13 7.70911e+07 -1514.15 3.72944e+13 3.94985e+07 14591.9 PRESSAVG: 206950 3.34269e+13 -2.73278e+08 1838.58 -4.69634e+13 7.70913e+07 -1283.27 3.72944e+13 3.94992e+07 14037.7 GPRESSAVG: 206950 3.34269e+13 -2.73278e+08 1836.55 -4.69634e+13 7.70913e+07 -1284.86 3.72944e+13 3.94992e+07 14034.1 ENERGY: 206950 7166.6334 12981.6506 5874.4766 87.2298 -31481.4322 99999999.9999 0.0000 0.0000 8433.3077 99999999.9999 301.1092 99999999.9999 99999999.9999 298.2472 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207000 3.34269e+13 -2.73279e+08 1656.66 -4.69634e+13 7.7092e+07 -2189.75 3.72944e+13 3.94991e+07 15269 GPRESSURE: 207000 3.34269e+13 -2.73279e+08 1727.2 -4.69634e+13 7.7092e+07 -2224.36 3.72944e+13 3.94992e+07 15366.9 PRESSAVG: 207000 3.34269e+13 -2.73279e+08 1991.01 -4.69634e+13 7.70918e+07 -1207.6 3.72944e+13 3.94987e+07 14537.1 GPRESSAVG: 207000 3.34269e+13 -2.73279e+08 1994.3 -4.69634e+13 7.70918e+07 -1206.36 3.72944e+13 3.94987e+07 14534.2 TIMING: 207000 CPU: 6951.62, 0.0335458/step Wall: 6951.62, 0.0335458/step, 0.410004 hours remaining, 72005 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 207000 7225.9401 13053.5725 5858.9294 86.8685 -31477.8376 99999999.9999 0.0000 0.0000 8321.6823 99999999.9999 297.1237 99999999.9999 99999999.9999 298.4896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 WRITING COORDINATES TO DCD FILE AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 207050 3.34269e+13 -2.73278e+08 2132.48 -4.69634e+13 7.70912e+07 -779.669 3.72944e+13 3.94988e+07 14282.2 GPRESSURE: 207050 3.34269e+13 -2.73278e+08 2121.91 -4.69634e+13 7.70913e+07 -769.157 3.72944e+13 3.94987e+07 14246.8 PRESSAVG: 207050 3.34269e+13 -2.73278e+08 2059.36 -4.69634e+13 7.70918e+07 -1456.33 3.72944e+13 3.94994e+07 14274.6 GPRESSAVG: 207050 3.34269e+13 -2.73278e+08 2055.44 -4.69634e+13 7.70918e+07 -1457.74 3.72944e+13 3.94994e+07 14270.5 ENERGY: 207050 7219.4206 12971.4152 5816.2098 94.3704 -31459.8398 99999999.9999 0.0000 0.0000 8405.7963 99999999.9999 300.1269 99999999.9999 99999999.9999 299.7435 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207100 3.34269e+13 -2.7328e+08 1024.52 -4.69634e+13 7.70911e+07 -905.781 3.72944e+13 3.94986e+07 13589.8 GPRESSURE: 207100 3.34269e+13 -2.7328e+08 1045.58 -4.69634e+13 7.7091e+07 -987.92 3.72944e+13 3.94986e+07 13689.6 PRESSAVG: 207100 3.34269e+13 -2.73279e+08 1661.01 -4.69634e+13 7.70915e+07 -872.334 3.72944e+13 3.94989e+07 14310.9 GPRESSAVG: 207100 3.34269e+13 -2.73279e+08 1666.57 -4.69634e+13 7.70915e+07 -872.589 3.72944e+13 3.94989e+07 14307.2 ENERGY: 207100 7248.1368 13013.9119 5804.5507 86.0168 -31457.7081 99999999.9999 0.0000 0.0000 8378.9621 99999999.9999 299.1688 99999999.9999 99999999.9999 300.4845 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207150 3.34269e+13 -2.73279e+08 2008.14 -4.69634e+13 7.70913e+07 -1438.35 3.72944e+13 3.94997e+07 14183.7 GPRESSURE: 207150 3.34269e+13 -2.73279e+08 1938.06 -4.69634e+13 7.70912e+07 -1521.33 3.72944e+13 3.94996e+07 14162.2 PRESSAVG: 207150 3.34269e+13 -2.73278e+08 2029.82 -4.69634e+13 7.70915e+07 -1511.76 3.72944e+13 3.94999e+07 14091 GPRESSAVG: 207150 3.34269e+13 -2.73278e+08 2027.79 -4.69634e+13 7.70915e+07 -1513.71 3.72944e+13 3.94999e+07 14086.8 ENERGY: 207150 7181.1467 13049.0352 5804.8941 90.8509 -31479.9306 99999999.9999 0.0000 0.0000 8418.1353 99999999.9999 300.5675 99999999.9999 99999999.9999 300.2310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207200 3.34269e+13 -2.73279e+08 1706.53 -4.69634e+13 7.70921e+07 -1217.66 3.72944e+13 3.94981e+07 13851.7 GPRESSURE: 207200 3.34269e+13 -2.73279e+08 1710.66 -4.69634e+13 7.70921e+07 -1159.66 3.72944e+13 3.94982e+07 13909.2 PRESSAVG: 207200 3.34269e+13 -2.73279e+08 2017.92 -4.69634e+13 7.7092e+07 -1546.65 3.72944e+13 3.94992e+07 14464.3 GPRESSAVG: 207200 3.34269e+13 -2.73279e+08 2022.5 -4.69634e+13 7.7092e+07 -1545.82 3.72944e+13 3.94992e+07 14460.4 ENERGY: 207200 7212.0418 13057.4427 5829.0271 92.0715 -31497.7718 99999999.9999 0.0000 0.0000 8471.7097 99999999.9999 302.4804 99999999.9999 99999999.9999 301.6270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207250 3.34269e+13 -2.73278e+08 1940.8 -4.69634e+13 7.70919e+07 -1436.85 3.72944e+13 3.94993e+07 14683.7 GPRESSURE: 207250 3.34269e+13 -2.73278e+08 1882.86 -4.69634e+13 7.70919e+07 -1455.78 3.72944e+13 3.94992e+07 14721 PRESSAVG: 207250 3.34269e+13 -2.73279e+08 1561.37 -4.69634e+13 7.70917e+07 -1225.64 3.72944e+13 3.94994e+07 14184.9 GPRESSAVG: 207250 3.34269e+13 -2.73279e+08 1559.25 -4.69634e+13 7.70917e+07 -1223.39 3.72944e+13 3.94994e+07 14182.4 ENERGY: 207250 7203.3710 13139.7797 5800.4980 95.7786 -31482.8229 99999999.9999 0.0000 0.0000 8463.9714 99999999.9999 302.2041 99999999.9999 99999999.9999 301.3721 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207300 3.34269e+13 -2.73279e+08 2465.65 -4.69634e+13 7.70925e+07 -1707.66 3.72944e+13 3.95001e+07 14975.9 GPRESSURE: 207300 3.34269e+13 -2.73279e+08 2415.84 -4.69634e+13 7.70923e+07 -1619.92 3.72944e+13 3.95001e+07 14992.9 PRESSAVG: 207300 3.34269e+13 -2.73278e+08 2064.67 -4.69634e+13 7.70917e+07 -1434 3.72944e+13 3.94996e+07 14638.8 GPRESSAVG: 207300 3.34269e+13 -2.73278e+08 2062.97 -4.69634e+13 7.70917e+07 -1437.13 3.72944e+13 3.94996e+07 14635.7 ENERGY: 207300 7175.9697 13144.4129 5828.9524 93.0731 -31438.3148 99999999.9999 0.0000 0.0000 8460.3055 99999999.9999 302.0732 99999999.9999 99999999.9999 301.8235 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207350 3.34269e+13 -2.73279e+08 2642 -4.69634e+13 7.70913e+07 -1002.13 3.72944e+13 3.94999e+07 14099.9 GPRESSURE: 207350 3.34269e+13 -2.73279e+08 2621.63 -4.69634e+13 7.70913e+07 -986.625 3.72944e+13 3.94999e+07 14099.7 PRESSAVG: 207350 3.34269e+13 -2.73279e+08 1629.13 -4.69634e+13 7.70915e+07 -1505.28 3.72944e+13 3.94993e+07 14154.6 GPRESSAVG: 207350 3.34269e+13 -2.73279e+08 1626.93 -4.69634e+13 7.70915e+07 -1504.97 3.72944e+13 3.94993e+07 14152 ENERGY: 207350 7200.1803 12955.0291 5824.3830 88.5403 -31464.5612 99999999.9999 0.0000 0.0000 8467.9894 99999999.9999 302.3475 99999999.9999 99999999.9999 301.7404 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207400 3.34269e+13 -2.73278e+08 1773.78 -4.69634e+13 7.70917e+07 -940.932 3.72944e+13 3.94996e+07 14499.3 GPRESSURE: 207400 3.34269e+13 -2.73278e+08 1754.37 -4.69634e+13 7.70917e+07 -945.291 3.72944e+13 3.94998e+07 14438.3 PRESSAVG: 207400 3.34269e+13 -2.73278e+08 2249.44 -4.69634e+13 7.70913e+07 -935.109 3.72944e+13 3.94997e+07 14385.6 GPRESSAVG: 207400 3.34269e+13 -2.73278e+08 2248.09 -4.69634e+13 7.70913e+07 -936.627 3.72944e+13 3.94997e+07 14379.1 ENERGY: 207400 7210.5541 13041.1480 5797.0000 90.9891 -31463.9575 99999999.9999 0.0000 0.0000 8505.9593 99999999.9999 303.7032 99999999.9999 99999999.9999 300.9297 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207450 3.34269e+13 -2.73279e+08 943.367 -4.69634e+13 7.7091e+07 -989.997 3.72944e+13 3.94982e+07 14185.5 GPRESSURE: 207450 3.34269e+13 -2.73279e+08 927.397 -4.69634e+13 7.7091e+07 -981.486 3.72944e+13 3.94982e+07 14235 PRESSAVG: 207450 3.34269e+13 -2.73279e+08 1968.71 -4.69634e+13 7.70918e+07 -1235.03 3.72944e+13 3.94995e+07 14452.5 GPRESSAVG: 207450 3.34269e+13 -2.73279e+08 1974.76 -4.69634e+13 7.70918e+07 -1236.63 3.72944e+13 3.94995e+07 14450.7 ENERGY: 207450 7198.1131 13065.8434 5796.0987 91.6664 -31493.3685 99999999.9999 0.0000 0.0000 8486.4975 99999999.9999 303.0084 99999999.9999 99999999.9999 301.6988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207500 3.34269e+13 -2.73279e+08 1289.9 -4.69634e+13 7.70911e+07 -1154.94 3.72944e+13 3.94989e+07 13551 GPRESSURE: 207500 3.34269e+13 -2.73279e+08 1252.85 -4.69634e+13 7.70911e+07 -1121.26 3.72944e+13 3.94989e+07 13490.8 PRESSAVG: 207500 3.34269e+13 -2.73279e+08 1731.56 -4.69634e+13 7.70916e+07 -1253.66 3.72944e+13 3.94994e+07 14003.3 GPRESSAVG: 207500 3.34269e+13 -2.73279e+08 1730.62 -4.69634e+13 7.70916e+07 -1247.33 3.72944e+13 3.94994e+07 14000.5 TIMING: 207500 CPU: 6968.43, 0.0336278/step Wall: 6968.43, 0.0336278/step, 0.406336 hours remaining, 71781 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 207500 7231.1990 13098.0195 5849.4781 86.7361 -31465.0440 99999999.9999 0.0000 0.0000 8367.1934 99999999.9999 298.7486 99999999.9999 99999999.9999 301.4342 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207550 3.34269e+13 -2.73278e+08 1841.34 -4.69634e+13 7.70911e+07 -677.136 3.72944e+13 3.94983e+07 14117.1 GPRESSURE: 207550 3.34269e+13 -2.73278e+08 1911.93 -4.69634e+13 7.70911e+07 -661.536 3.72944e+13 3.94982e+07 14087.3 PRESSAVG: 207550 3.34269e+13 -2.73278e+08 2043.07 -4.69634e+13 7.70914e+07 -1090.07 3.72944e+13 3.94992e+07 14035.9 GPRESSAVG: 207550 3.34269e+13 -2.73278e+08 2044.34 -4.69634e+13 7.70914e+07 -1094.16 3.72944e+13 3.94992e+07 14027 ENERGY: 207550 7189.1073 13021.8231 5825.5102 98.8119 -31506.0603 99999999.9999 0.0000 0.0000 8484.2871 99999999.9999 302.9294 99999999.9999 99999999.9999 300.7084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207600 3.34269e+13 -2.73279e+08 2313.74 -4.69634e+13 7.70918e+07 -1440.66 3.72944e+13 3.95008e+07 14560.9 GPRESSURE: 207600 3.34269e+13 -2.73279e+08 2283.69 -4.69634e+13 7.70917e+07 -1452.35 3.72944e+13 3.95008e+07 14633.9 PRESSAVG: 207600 3.34269e+13 -2.73278e+08 1975.79 -4.69634e+13 7.70915e+07 -1272.31 3.72944e+13 3.94992e+07 14442.4 GPRESSAVG: 207600 3.34269e+13 -2.73278e+08 1971.64 -4.69634e+13 7.70915e+07 -1270.14 3.72944e+13 3.94992e+07 14442.2 ENERGY: 207600 7246.4833 13036.6602 5803.9981 102.8234 -31449.3247 99999999.9999 0.0000 0.0000 8383.2495 99999999.9999 299.3219 99999999.9999 99999999.9999 299.6056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207650 3.34269e+13 -2.73279e+08 1725.32 -4.69634e+13 7.7092e+07 -1481.66 3.72944e+13 3.94998e+07 14537.4 GPRESSURE: 207650 3.34269e+13 -2.73279e+08 1708.81 -4.69634e+13 7.70919e+07 -1589.89 3.72944e+13 3.94998e+07 14529.2 PRESSAVG: 207650 3.34269e+13 -2.73279e+08 1735.33 -4.69634e+13 7.70918e+07 -1128.35 3.72944e+13 3.94995e+07 14127.4 GPRESSAVG: 207650 3.34269e+13 -2.73279e+08 1728.64 -4.69634e+13 7.70918e+07 -1135.42 3.72944e+13 3.94995e+07 14119.9 ENERGY: 207650 7188.1118 13064.5051 5839.4268 90.5299 -31449.2582 99999999.9999 0.0000 0.0000 8440.2717 99999999.9999 301.3579 99999999.9999 99999999.9999 300.2770 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207700 3.34269e+13 -2.7328e+08 2415.36 -4.69634e+13 7.70913e+07 -1097 3.72944e+13 3.95014e+07 15000.9 GPRESSURE: 207700 3.34269e+13 -2.7328e+08 2479.3 -4.69634e+13 7.70913e+07 -1127.42 3.72944e+13 3.95014e+07 15024.6 PRESSAVG: 207700 3.34269e+13 -2.73279e+08 1878.11 -4.69634e+13 7.70916e+07 -1283.56 3.72944e+13 3.94997e+07 14569.8 GPRESSAVG: 207700 3.34269e+13 -2.73279e+08 1881.16 -4.69634e+13 7.70916e+07 -1282.47 3.72944e+13 3.94997e+07 14571.1 ENERGY: 207700 7196.5450 13011.7054 5805.8839 87.0994 -31475.4355 99999999.9999 0.0000 0.0000 8444.2525 99999999.9999 301.5000 99999999.9999 99999999.9999 299.3278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207750 3.34269e+13 -2.73278e+08 1205.69 -4.69634e+13 7.70913e+07 -1327.12 3.72944e+13 3.94993e+07 14650.4 GPRESSURE: 207750 3.34269e+13 -2.73278e+08 1151.3 -4.69634e+13 7.70913e+07 -1300.87 3.72944e+13 3.94993e+07 14654.8 PRESSAVG: 207750 3.34269e+13 -2.73279e+08 2038.28 -4.69634e+13 7.70915e+07 -1393.26 3.72944e+13 3.94995e+07 14236 GPRESSAVG: 207750 3.34269e+13 -2.73279e+08 2036.03 -4.69634e+13 7.70915e+07 -1394.25 3.72944e+13 3.94995e+07 14230.2 ENERGY: 207750 7173.4725 13098.6267 5848.0210 92.9886 -31476.9564 99999999.9999 0.0000 0.0000 8342.5104 99999999.9999 297.8673 99999999.9999 99999999.9999 299.0665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207800 3.34269e+13 -2.73279e+08 1756.56 -4.69634e+13 7.7091e+07 -1116.55 3.72944e+13 3.95004e+07 14305.9 GPRESSURE: 207800 3.34269e+13 -2.73279e+08 1706.67 -4.69634e+13 7.70911e+07 -1125.67 3.72944e+13 3.95004e+07 14271.5 PRESSAVG: 207800 3.34269e+13 -2.73279e+08 1740.27 -4.69634e+13 7.70915e+07 -1427.44 3.72944e+13 3.9499e+07 14356 GPRESSAVG: 207800 3.34269e+13 -2.73279e+08 1741.91 -4.69634e+13 7.70915e+07 -1426.35 3.72944e+13 3.9499e+07 14351 ENERGY: 207800 7202.6325 13073.8663 5838.8615 90.8710 -31454.7426 99999999.9999 0.0000 0.0000 8357.6168 99999999.9999 298.4067 99999999.9999 99999999.9999 299.3737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207850 3.34269e+13 -2.73279e+08 2157.05 -4.69634e+13 7.70921e+07 -1242.11 3.72944e+13 3.9498e+07 12940.2 GPRESSURE: 207850 3.34269e+13 -2.73279e+08 2082.45 -4.69634e+13 7.70921e+07 -1216.15 3.72944e+13 3.9498e+07 12969.5 PRESSAVG: 207850 3.34269e+13 -2.73279e+08 1946.58 -4.69634e+13 7.70918e+07 -1122.02 3.72944e+13 3.94991e+07 14194.3 GPRESSAVG: 207850 3.34269e+13 -2.73279e+08 1945.03 -4.69634e+13 7.70918e+07 -1122.6 3.72944e+13 3.94991e+07 14191.2 ENERGY: 207850 7135.6387 12993.4399 5802.7949 85.7949 -31476.3328 99999999.9999 0.0000 0.0000 8335.8232 99999999.9999 297.6286 99999999.9999 99999999.9999 297.9049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207900 3.34269e+13 -2.73279e+08 2315.19 -4.69634e+13 7.70923e+07 -963.803 3.72944e+13 3.94989e+07 15275.3 GPRESSURE: 207900 3.34269e+13 -2.73279e+08 2296.76 -4.69634e+13 7.70923e+07 -976.289 3.72944e+13 3.94989e+07 15282.7 PRESSAVG: 207900 3.34269e+13 -2.73278e+08 1920.98 -4.69634e+13 7.70916e+07 -1243.87 3.72944e+13 3.94996e+07 14464.3 GPRESSAVG: 207900 3.34269e+13 -2.73278e+08 1924.1 -4.69634e+13 7.70916e+07 -1239.87 3.72944e+13 3.94996e+07 14463.4 ENERGY: 207900 7181.1430 13053.6951 5770.5467 91.5099 -31474.2306 99999999.9999 0.0000 0.0000 8385.3805 99999999.9999 299.3980 99999999.9999 99999999.9999 297.6154 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 207950 3.34269e+13 -2.73279e+08 1734.64 -4.69634e+13 7.70919e+07 -1034.27 3.72944e+13 3.94995e+07 14450.2 GPRESSURE: 207950 3.34269e+13 -2.73279e+08 1706.14 -4.69634e+13 7.70919e+07 -1064.82 3.72944e+13 3.94996e+07 14387.5 PRESSAVG: 207950 3.34269e+13 -2.73279e+08 1994.28 -4.69634e+13 7.70914e+07 -902.181 3.72944e+13 3.9499e+07 14406.4 GPRESSAVG: 207950 3.34269e+13 -2.73279e+08 1991.85 -4.69634e+13 7.70914e+07 -903.795 3.72944e+13 3.9499e+07 14401.4 ENERGY: 207950 7215.4827 13057.4886 5786.8236 99.0352 -31474.9531 99999999.9999 0.0000 0.0000 8436.9947 99999999.9999 301.2409 99999999.9999 99999999.9999 299.6594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208000 3.34269e+13 -2.73279e+08 2069.51 -4.69634e+13 7.70923e+07 -2003 3.72944e+13 3.94984e+07 14980.1 GPRESSURE: 208000 3.34269e+13 -2.73279e+08 2035.69 -4.69634e+13 7.70923e+07 -1978.54 3.72944e+13 3.94985e+07 14991.9 PRESSAVG: 208000 3.34269e+13 -2.73279e+08 2159.94 -4.69634e+13 7.70916e+07 -1538.13 3.72944e+13 3.94996e+07 14116 GPRESSAVG: 208000 3.34269e+13 -2.73279e+08 2163.2 -4.69634e+13 7.70916e+07 -1538.42 3.72944e+13 3.94996e+07 14111.4 TIMING: 208000 CPU: 6985.2, 0.0335501/step Wall: 6985.2, 0.0335501/step, 0.400737 hours remaining, 71875 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208000 7250.5240 13055.3659 5875.4889 86.8704 -31485.0727 99999999.9999 0.0000 0.0000 8432.4987 99999999.9999 301.0803 99999999.9999 99999999.9999 300.7024 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208050 3.34269e+13 -2.73279e+08 1500.43 -4.69634e+13 7.70913e+07 -1189.41 3.72944e+13 3.94992e+07 13788.3 GPRESSURE: 208050 3.34269e+13 -2.73279e+08 1493.61 -4.69634e+13 7.70913e+07 -1245.37 3.72944e+13 3.94991e+07 13784.7 PRESSAVG: 208050 3.34269e+13 -2.73279e+08 2051.39 -4.69634e+13 7.70915e+07 -1324.08 3.72944e+13 3.94988e+07 14373.2 GPRESSAVG: 208050 3.34269e+13 -2.73279e+08 2049.43 -4.69634e+13 7.70915e+07 -1323.83 3.72944e+13 3.94988e+07 14369.3 ENERGY: 208050 7229.4621 13090.1411 5842.4089 89.8573 -31490.6061 99999999.9999 0.0000 0.0000 8381.0062 99999999.9999 299.2418 99999999.9999 99999999.9999 300.9926 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208100 3.34269e+13 -2.73278e+08 1484.11 -4.69634e+13 7.70909e+07 -1837.13 3.72944e+13 3.94991e+07 14761.6 GPRESSURE: 208100 3.34269e+13 -2.73278e+08 1496.93 -4.69634e+13 7.70909e+07 -1861.4 3.72944e+13 3.94991e+07 14788.7 PRESSAVG: 208100 3.34269e+13 -2.73279e+08 1755.26 -4.69634e+13 7.70915e+07 -1396.17 3.72944e+13 3.94999e+07 14125.7 GPRESSAVG: 208100 3.34269e+13 -2.73279e+08 1757.56 -4.69634e+13 7.70914e+07 -1398.37 3.72944e+13 3.94999e+07 14123.4 ENERGY: 208100 7164.3524 13074.0347 5809.6891 86.3636 -31470.3121 99999999.9999 0.0000 0.0000 8473.4477 99999999.9999 302.5424 99999999.9999 99999999.9999 300.0086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208150 3.34269e+13 -2.73279e+08 1423.43 -4.69634e+13 7.70909e+07 -1495.59 3.72944e+13 3.94993e+07 14484.2 GPRESSURE: 208150 3.34269e+13 -2.73279e+08 1474.78 -4.69634e+13 7.70908e+07 -1468.23 3.72944e+13 3.94993e+07 14546.7 PRESSAVG: 208150 3.34269e+13 -2.73279e+08 1876.49 -4.69634e+13 7.70916e+07 -1298.74 3.72944e+13 3.94996e+07 14340.4 GPRESSAVG: 208150 3.34269e+13 -2.73279e+08 1876.1 -4.69634e+13 7.70916e+07 -1298.64 3.72944e+13 3.94995e+07 14337.4 ENERGY: 208150 7215.8608 13142.4787 5797.5987 85.0165 -31467.7503 99999999.9999 0.0000 0.0000 8321.9193 99999999.9999 297.1321 99999999.9999 99999999.9999 300.1913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208200 3.34269e+13 -2.73279e+08 1346.74 -4.69634e+13 7.70906e+07 -1376.57 3.72944e+13 3.94996e+07 14973.8 GPRESSURE: 208200 3.34269e+13 -2.73279e+08 1384.56 -4.69634e+13 7.70906e+07 -1422.05 3.72944e+13 3.94996e+07 14980.7 PRESSAVG: 208200 3.34269e+13 -2.73279e+08 1902.33 -4.69634e+13 7.70916e+07 -1343.9 3.72944e+13 3.94997e+07 14277.8 GPRESSAVG: 208200 3.34269e+13 -2.73279e+08 1903.99 -4.69634e+13 7.70916e+07 -1342.41 3.72944e+13 3.94997e+07 14271.1 ENERGY: 208200 7248.4254 12926.7915 5873.4070 82.6020 -31488.5499 99999999.9999 0.0000 0.0000 8454.0581 99999999.9999 301.8501 99999999.9999 99999999.9999 298.5569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208250 3.34269e+13 -2.73278e+08 1454.73 -4.69634e+13 7.70919e+07 -1475.98 3.72944e+13 3.94998e+07 13210.6 GPRESSURE: 208250 3.34269e+13 -2.73278e+08 1461.84 -4.69634e+13 7.70919e+07 -1477.21 3.72944e+13 3.94997e+07 13193.9 PRESSAVG: 208250 3.34269e+13 -2.73279e+08 1701.37 -4.69634e+13 7.70913e+07 -961.294 3.72944e+13 3.94992e+07 14608.5 GPRESSAVG: 208250 3.34269e+13 -2.73279e+08 1701.15 -4.69634e+13 7.70913e+07 -965.133 3.72944e+13 3.94992e+07 14605.6 ENERGY: 208250 7151.3498 12913.4244 5912.9485 89.6387 -31477.9827 99999999.9999 0.0000 0.0000 8399.5661 99999999.9999 299.9045 99999999.9999 99999999.9999 298.8223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208300 3.34269e+13 -2.7328e+08 2247.07 -4.69634e+13 7.70928e+07 -1447.32 3.72944e+13 3.94991e+07 13930.7 GPRESSURE: 208300 3.34269e+13 -2.7328e+08 2340.59 -4.69634e+13 7.70928e+07 -1346.52 3.72944e+13 3.94991e+07 13986.4 PRESSAVG: 208300 3.34269e+13 -2.73279e+08 2184.86 -4.69634e+13 7.70915e+07 -1401.72 3.72944e+13 3.94993e+07 14186.9 GPRESSAVG: 208300 3.34269e+13 -2.73279e+08 2182.9 -4.69634e+13 7.70915e+07 -1399.92 3.72944e+13 3.94993e+07 14182.1 ENERGY: 208300 7205.7011 13000.9644 5866.0343 101.0115 -31479.2959 99999999.9999 0.0000 0.0000 8371.7232 99999999.9999 298.9104 99999999.9999 99999999.9999 298.5581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208350 3.34269e+13 -2.73279e+08 2010.58 -4.69634e+13 7.70921e+07 -2143.4 3.72944e+13 3.94989e+07 14170.1 GPRESSURE: 208350 3.34269e+13 -2.73279e+08 2093.3 -4.69634e+13 7.70922e+07 -2155.62 3.72944e+13 3.94989e+07 14144.9 PRESSAVG: 208350 3.34269e+13 -2.73278e+08 1629.31 -4.69634e+13 7.70917e+07 -1292.23 3.72944e+13 3.94992e+07 14290.8 GPRESSAVG: 208350 3.34269e+13 -2.73278e+08 1630.49 -4.69634e+13 7.70917e+07 -1290.55 3.72944e+13 3.94992e+07 14289.5 ENERGY: 208350 7151.2900 13137.5340 5807.5801 104.7047 -31455.4763 99999999.9999 0.0000 0.0000 8387.1510 99999999.9999 299.4612 99999999.9999 99999999.9999 299.7369 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7024.67 LOAD: AVG 3.03574 MAX 3.22239 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.993053 LDB: TIME 7024.68 LOAD: AVG 3.03574 MAX 3.09167 PROXIES: TOTAL 473 MAXPE 14 MAXPATCH 8 Refine 0.993053 PRESSURE: 208400 3.34269e+13 -2.73278e+08 1825.68 -4.69634e+13 7.70917e+07 -1066.96 3.72944e+13 3.94986e+07 15013.8 GPRESSURE: 208400 3.34269e+13 -2.73278e+08 1934.05 -4.69634e+13 7.70915e+07 -1089.24 3.72944e+13 3.94986e+07 15096.8 PRESSAVG: 208400 3.34269e+13 -2.73279e+08 2106.1 -4.69634e+13 7.70916e+07 -1277.85 3.72944e+13 3.94996e+07 14167.5 GPRESSAVG: 208400 3.34269e+13 -2.73279e+08 2108.1 -4.69634e+13 7.70916e+07 -1281.48 3.72944e+13 3.94996e+07 14158.6 ENERGY: 208400 7220.1153 13091.7731 5903.5271 98.1951 -31465.4778 99999999.9999 0.0000 0.0000 8236.6973 99999999.9999 294.0893 99999999.9999 99999999.9999 298.2778 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208450 3.34269e+13 -2.73278e+08 2029.09 -4.69634e+13 7.70914e+07 -1116.71 3.72944e+13 3.94999e+07 13943.4 GPRESSURE: 208450 3.34269e+13 -2.73278e+08 2029.16 -4.69634e+13 7.70913e+07 -1075.98 3.72944e+13 3.95001e+07 14045.9 PRESSAVG: 208450 3.34269e+13 -2.73279e+08 1811.54 -4.69634e+13 7.70918e+07 -1038.28 3.72944e+13 3.94997e+07 14442.5 GPRESSAVG: 208450 3.34269e+13 -2.73279e+08 1806.2 -4.69634e+13 7.70918e+07 -1039.3 3.72944e+13 3.94997e+07 14440.6 ENERGY: 208450 7160.8405 13009.0678 5855.4222 96.0926 -31465.5523 99999999.9999 0.0000 0.0000 8381.8647 99999999.9999 299.2725 99999999.9999 99999999.9999 298.5828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208500 3.34269e+13 -2.73278e+08 2522.17 -4.69634e+13 7.70914e+07 -1253.11 3.72944e+13 3.94996e+07 13958.3 GPRESSURE: 208500 3.34269e+13 -2.73278e+08 2537.67 -4.69634e+13 7.70915e+07 -1195.09 3.72944e+13 3.94996e+07 13939 PRESSAVG: 208500 3.34269e+13 -2.73279e+08 2230.37 -4.69634e+13 7.70916e+07 -1302.58 3.72944e+13 3.94991e+07 14247.8 GPRESSAVG: 208500 3.34269e+13 -2.73279e+08 2230.98 -4.69634e+13 7.70916e+07 -1301.1 3.72944e+13 3.94991e+07 14246.9 TIMING: 208500 CPU: 7002.06, 0.0337202/step Wall: 7002.06, 0.0337202/step, 0.398086 hours remaining, 71699 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208500 7152.3299 12936.5258 5874.7027 86.1085 -31474.5284 99999999.9999 0.0000 0.0000 8414.4550 99999999.9999 300.4361 99999999.9999 99999999.9999 297.8468 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208550 3.34269e+13 -2.73278e+08 1314.07 -4.69634e+13 7.70911e+07 -1355.8 3.72944e+13 3.94997e+07 13995 GPRESSURE: 208550 3.34269e+13 -2.73278e+08 1302.28 -4.69634e+13 7.7091e+07 -1366.71 3.72944e+13 3.94996e+07 14006.7 PRESSAVG: 208550 3.34269e+13 -2.73279e+08 1799.61 -4.69634e+13 7.70918e+07 -1016.47 3.72944e+13 3.94994e+07 14129.5 GPRESSAVG: 208550 3.34269e+13 -2.73279e+08 1806.12 -4.69634e+13 7.70918e+07 -1018.23 3.72944e+13 3.94994e+07 14123.8 ENERGY: 208550 7145.9532 13026.4973 5844.8868 88.5442 -31479.6904 99999999.9999 0.0000 0.0000 8421.0551 99999999.9999 300.6718 99999999.9999 99999999.9999 299.3735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208600 3.34269e+13 -2.73277e+08 1731.35 -4.69634e+13 7.70913e+07 -981.719 3.72944e+13 3.95003e+07 13718 GPRESSURE: 208600 3.34269e+13 -2.73277e+08 1726.25 -4.69634e+13 7.70914e+07 -1051.36 3.72944e+13 3.95003e+07 13733.8 PRESSAVG: 208600 3.34269e+13 -2.73279e+08 1803.36 -4.69634e+13 7.70915e+07 -1242.2 3.72944e+13 3.94991e+07 13974.4 GPRESSAVG: 208600 3.34269e+13 -2.73279e+08 1795.94 -4.69634e+13 7.70915e+07 -1244.27 3.72944e+13 3.94991e+07 13974 ENERGY: 208600 7173.7076 13023.2785 5825.8339 94.8356 -31496.5883 99999999.9999 0.0000 0.0000 8396.0218 99999999.9999 299.7779 99999999.9999 99999999.9999 300.1954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208650 3.34269e+13 -2.73279e+08 2317.1 -4.69634e+13 7.70914e+07 -1188.16 3.72944e+13 3.95006e+07 14352.1 GPRESSURE: 208650 3.34269e+13 -2.73279e+08 2304.91 -4.69634e+13 7.70914e+07 -1165.29 3.72944e+13 3.95005e+07 14291.5 PRESSAVG: 208650 3.34269e+13 -2.73279e+08 1801.2 -4.69634e+13 7.70913e+07 -1187.75 3.72944e+13 3.94997e+07 14270.8 GPRESSAVG: 208650 3.34269e+13 -2.73279e+08 1802.87 -4.69634e+13 7.70913e+07 -1189.24 3.72944e+13 3.94997e+07 14262 ENERGY: 208650 7246.2787 13021.0581 5863.1931 94.1390 -31485.8069 99999999.9999 0.0000 0.0000 8359.7521 99999999.9999 298.4829 99999999.9999 99999999.9999 298.7419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208700 3.34269e+13 -2.73278e+08 2056.41 -4.69634e+13 7.70923e+07 -1489.43 3.72944e+13 3.9499e+07 14080.3 GPRESSURE: 208700 3.34269e+13 -2.73278e+08 2070.5 -4.69634e+13 7.70923e+07 -1509.56 3.72944e+13 3.9499e+07 14165.3 PRESSAVG: 208700 3.34269e+13 -2.73279e+08 1972.58 -4.69634e+13 7.70916e+07 -1400.58 3.72944e+13 3.94994e+07 14440.5 GPRESSAVG: 208700 3.34269e+13 -2.73279e+08 1971.07 -4.69634e+13 7.70916e+07 -1402.43 3.72944e+13 3.94994e+07 14439.8 ENERGY: 208700 7240.1289 13035.1726 5860.5325 81.4663 -31478.5402 99999999.9999 0.0000 0.0000 8340.5895 99999999.9999 297.7987 99999999.9999 99999999.9999 297.7833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208750 3.34269e+13 -2.73278e+08 1824.66 -4.69634e+13 7.70916e+07 -1652.02 3.72944e+13 3.94997e+07 14365 GPRESSURE: 208750 3.34269e+13 -2.73278e+08 1806.52 -4.69634e+13 7.70916e+07 -1577.06 3.72944e+13 3.94997e+07 14368.1 PRESSAVG: 208750 3.34269e+13 -2.73279e+08 1931.21 -4.69634e+13 7.70916e+07 -1349.73 3.72944e+13 3.94994e+07 14210 GPRESSAVG: 208750 3.34269e+13 -2.73279e+08 1930.29 -4.69634e+13 7.70916e+07 -1342.17 3.72944e+13 3.94994e+07 14208 ENERGY: 208750 7201.8461 13027.1558 5852.0694 92.3368 -31445.7682 99999999.9999 0.0000 0.0000 8405.9170 99999999.9999 300.1312 99999999.9999 99999999.9999 299.0683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208800 3.34269e+13 -2.73279e+08 1637.58 -4.69634e+13 7.70909e+07 -1175.64 3.72944e+13 3.94996e+07 15312.5 GPRESSURE: 208800 3.34269e+13 -2.73279e+08 1686.48 -4.69634e+13 7.7091e+07 -1148.43 3.72944e+13 3.94995e+07 15157.1 PRESSAVG: 208800 3.34269e+13 -2.73279e+08 1770.93 -4.69634e+13 7.7091e+07 -1416.26 3.72944e+13 3.94991e+07 14164.1 GPRESSAVG: 208800 3.34269e+13 -2.73279e+08 1771.95 -4.69634e+13 7.7091e+07 -1419.31 3.72944e+13 3.94991e+07 14155.3 ENERGY: 208800 7194.9919 13067.3042 5856.6200 78.7280 -31459.3293 99999999.9999 0.0000 0.0000 8334.0035 99999999.9999 297.5636 99999999.9999 99999999.9999 300.2836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208850 3.34269e+13 -2.7328e+08 2732.79 -4.69634e+13 7.70906e+07 -927.685 3.72944e+13 3.94982e+07 15376.9 GPRESSURE: 208850 3.34269e+13 -2.7328e+08 2746.24 -4.69634e+13 7.70905e+07 -911.224 3.72944e+13 3.94982e+07 15470.8 PRESSAVG: 208850 3.34269e+13 -2.73279e+08 2224.29 -4.69634e+13 7.70918e+07 -1179.56 3.72944e+13 3.94998e+07 14502.9 GPRESSAVG: 208850 3.34269e+13 -2.73279e+08 2221.87 -4.69634e+13 7.70918e+07 -1180.59 3.72944e+13 3.94998e+07 14502.7 ENERGY: 208850 7175.2594 13148.5890 5820.8649 87.5168 -31474.5999 99999999.9999 0.0000 0.0000 8444.2071 99999999.9999 301.4984 99999999.9999 99999999.9999 299.1212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208900 3.34269e+13 -2.73279e+08 1333.85 -4.69634e+13 7.70918e+07 -1290.3 3.72944e+13 3.94985e+07 14803.3 GPRESSURE: 208900 3.34269e+13 -2.73279e+08 1444.74 -4.69634e+13 7.70918e+07 -1181.37 3.72944e+13 3.94985e+07 14804.9 PRESSAVG: 208900 3.34269e+13 -2.73279e+08 1608.92 -4.69634e+13 7.70915e+07 -1336.84 3.72944e+13 3.94996e+07 14109.5 GPRESSAVG: 208900 3.34269e+13 -2.73279e+08 1615.38 -4.69634e+13 7.70915e+07 -1334.48 3.72944e+13 3.94996e+07 14106.3 ENERGY: 208900 7175.4352 13139.8567 5872.0987 86.2676 -31467.9162 99999999.9999 0.0000 0.0000 8271.6788 99999999.9999 295.3383 99999999.9999 99999999.9999 300.0918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 208950 3.34269e+13 -2.73279e+08 1176.88 -4.69634e+13 7.70914e+07 -1603.49 3.72944e+13 3.95003e+07 13087.4 GPRESSURE: 208950 3.34269e+13 -2.73279e+08 1180.91 -4.69634e+13 7.70915e+07 -1648.15 3.72944e+13 3.95004e+07 13074.9 PRESSAVG: 208950 3.34269e+13 -2.73279e+08 2100.42 -4.69634e+13 7.70917e+07 -1417.66 3.72944e+13 3.94991e+07 14165.3 GPRESSAVG: 208950 3.34269e+13 -2.73279e+08 2098.16 -4.69634e+13 7.70917e+07 -1416.69 3.72944e+13 3.94991e+07 14157.3 ENERGY: 208950 7189.8555 12977.2146 5815.3747 90.5221 -31450.1699 99999999.9999 0.0000 0.0000 8421.2105 99999999.9999 300.6773 99999999.9999 99999999.9999 300.1329 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 209000 3.34269e+13 -2.73278e+08 2426.55 -4.69634e+13 7.70913e+07 -636.875 3.72944e+13 3.94988e+07 14496.1 GPRESSURE: 209000 3.34269e+13 -2.73278e+08 2393.6 -4.69634e+13 7.70913e+07 -594.006 3.72944e+13 3.94988e+07 14534.5 PRESSAVG: 209000 3.34269e+13 -2.73279e+08 1606.47 -4.69634e+13 7.70915e+07 -1162.62 3.72944e+13 3.94995e+07 14472.1 GPRESSAVG: 209000 3.34269e+13 -2.73279e+08 1608.71 -4.69634e+13 7.70915e+07 -1160.56 3.72944e+13 3.94995e+07 14470.7 TIMING: 209000 CPU: 7018.93, 0.033724/step Wall: 7018.93, 0.033724/step, 0.393447 hours remaining, 72007 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 209000 7162.1217 12998.1821 5817.7136 98.0508 -31493.5121 99999999.9999 0.0000 0.0000 8485.7380 99999999.9999 302.9812 99999999.9999 99999999.9999 300.8813 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 PRESSURE: 209050 3.34269e+13 -2.73278e+08 2207.34 -4.69634e+13 7.70908e+07 -2175.71 3.72944e+13 3.9499e+07 14670.8 GPRESSURE: 209050 3.34269e+13 -2.73278e+08 2250.96 -4.69634e+13 7.70908e+07 -2186.39 3.72944e+13 3.94991e+07 14667.1 PRESSAVG: 209050 3.34269e+13 -2.73279e+08 2118.57 -4.69634e+13 7.70911e+07 -1313.67 3.72944e+13 3.94994e+07 14147.2 GPRESSAVG: 209050 3.34269e+13 -2.73279e+08 2116.75 -4.69634e+13 7.70911e+07 -1316.76 3.72944e+13 3.94994e+07 14144.4 ENERGY: 209050 7221.0556 13258.6121 5863.3810 90.2040 -31461.7757 99999999.9999 0.0000 0.0000 8383.5045 99999999.9999 299.3310 99999999.9999 99999999.9999 301.8849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209100 3.34269e+13 -2.73278e+08 2723.37 -4.69634e+13 7.70911e+07 -879.922 3.72944e+13 3.94983e+07 15047.6 GPRESSURE: 209100 3.34269e+13 -2.73278e+08 2720.45 -4.69634e+13 7.70912e+07 -935.299 3.72944e+13 3.94984e+07 15015 PRESSAVG: 209100 3.34269e+13 -2.73279e+08 1897.97 -4.69634e+13 7.70918e+07 -1053.85 3.72944e+13 3.94993e+07 14743.9 GPRESSAVG: 209100 3.34269e+13 -2.73279e+08 1898.73 -4.69634e+13 7.70918e+07 -1056.64 3.72944e+13 3.94993e+07 14735.2 ENERGY: 209100 7242.4714 13014.0772 5834.2432 92.0501 -31435.7341 99999999.9999 0.0000 0.0000 8493.9544 99999999.9999 303.2746 99999999.9999 99999999.9999 302.0613 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209150 3.34269e+13 -2.73279e+08 1808.19 -4.69634e+13 7.70906e+07 -1263.6 3.72944e+13 3.95013e+07 13794.2 GPRESSURE: 209150 3.34269e+13 -2.73279e+08 1833.06 -4.69634e+13 7.70907e+07 -1233.34 3.72944e+13 3.95013e+07 13811 PRESSAVG: 209150 3.34269e+13 -2.73279e+08 2101.55 -4.69634e+13 7.70917e+07 -1159.16 3.72944e+13 3.94993e+07 13982.9 GPRESSAVG: 209150 3.34269e+13 -2.73279e+08 2098.91 -4.69634e+13 7.70917e+07 -1159.96 3.72944e+13 3.94993e+07 13980.5 ENERGY: 209150 7210.9222 13068.4608 5873.1575 85.2996 -31452.5288 99999999.9999 0.0000 0.0000 8481.6890 99999999.9999 302.8367 99999999.9999 99999999.9999 301.8003 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209200 3.34269e+13 -2.73278e+08 2011.42 -4.69634e+13 7.70909e+07 -426.484 3.72944e+13 3.95e+07 14289.1 GPRESSURE: 209200 3.34269e+13 -2.73278e+08 2032.58 -4.69634e+13 7.70909e+07 -486.66 3.72944e+13 3.95001e+07 14314.9 PRESSAVG: 209200 3.34269e+13 -2.73279e+08 1781.85 -4.69634e+13 7.70916e+07 -1476.44 3.72944e+13 3.94992e+07 14146.5 GPRESSAVG: 209200 3.34269e+13 -2.73279e+08 1787.63 -4.69634e+13 7.70916e+07 -1476.43 3.72944e+13 3.94992e+07 14143.2 ENERGY: 209200 7206.1463 13023.3698 5870.2934 94.9054 -31480.1039 99999999.9999 0.0000 0.0000 8469.9147 99999999.9999 302.4163 99999999.9999 99999999.9999 300.7578 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209250 3.34269e+13 -2.73278e+08 1961.38 -4.69634e+13 7.70909e+07 -417.759 3.72944e+13 3.94981e+07 13605.8 GPRESSURE: 209250 3.34269e+13 -2.73278e+08 1944.56 -4.69634e+13 7.70908e+07 -442.733 3.72944e+13 3.94981e+07 13683.5 PRESSAVG: 209250 3.34269e+13 -2.73278e+08 1803.23 -4.69634e+13 7.70915e+07 -1258.68 3.72944e+13 3.94992e+07 14487.2 GPRESSAVG: 209250 3.34269e+13 -2.73278e+08 1798.16 -4.69634e+13 7.70915e+07 -1258.48 3.72944e+13 3.94992e+07 14482.8 ENERGY: 209250 7228.3745 13028.8174 5870.4246 89.6795 -31464.3688 99999999.9999 0.0000 0.0000 8448.9269 99999999.9999 301.6669 99999999.9999 99999999.9999 301.7427 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209300 3.34269e+13 -2.73279e+08 2414.25 -4.69634e+13 7.70919e+07 -1474.81 3.72944e+13 3.95003e+07 14635.5 GPRESSURE: 209300 3.34269e+13 -2.73279e+08 2390.57 -4.69634e+13 7.70919e+07 -1543.82 3.72944e+13 3.95003e+07 14625.3 PRESSAVG: 209300 3.34269e+13 -2.73279e+08 1992.28 -4.69634e+13 7.70915e+07 -1037.56 3.72944e+13 3.94993e+07 14617.4 GPRESSAVG: 209300 3.34269e+13 -2.73279e+08 1995.47 -4.69634e+13 7.70915e+07 -1038.97 3.72944e+13 3.94992e+07 14614.9 ENERGY: 209300 7212.1026 13102.2028 5861.8020 91.0493 -31479.0178 99999999.9999 0.0000 0.0000 8434.4383 99999999.9999 301.1496 99999999.9999 99999999.9999 302.3782 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209350 3.34269e+13 -2.73279e+08 2343.45 -4.69634e+13 7.70921e+07 -1136.81 3.72944e+13 3.94992e+07 12905.3 GPRESSURE: 209350 3.34269e+13 -2.73279e+08 2298.65 -4.69634e+13 7.70921e+07 -1081.14 3.72944e+13 3.94991e+07 12936.5 PRESSAVG: 209350 3.34269e+13 -2.73279e+08 1930.91 -4.69634e+13 7.70912e+07 -1259.62 3.72944e+13 3.94989e+07 14164.6 GPRESSAVG: 209350 3.34269e+13 -2.73279e+08 1924.52 -4.69634e+13 7.70912e+07 -1254.8 3.72944e+13 3.94989e+07 14158 ENERGY: 209350 7142.7380 13025.6244 5823.8350 90.3614 -31454.9478 99999999.9999 0.0000 0.0000 8484.4708 99999999.9999 302.9360 99999999.9999 99999999.9999 300.7966 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209400 3.34269e+13 -2.73278e+08 1436.38 -4.69634e+13 7.70919e+07 -773.79 3.72944e+13 3.94984e+07 14232.7 GPRESSURE: 209400 3.34269e+13 -2.73278e+08 1439.85 -4.69634e+13 7.70918e+07 -761.903 3.72944e+13 3.94983e+07 14281.2 PRESSAVG: 209400 3.34269e+13 -2.73278e+08 1816.72 -4.69634e+13 7.70914e+07 -1281.07 3.72944e+13 3.94998e+07 14186.4 GPRESSAVG: 209400 3.34269e+13 -2.73278e+08 1825.67 -4.69634e+13 7.70914e+07 -1282.27 3.72944e+13 3.94998e+07 14185.6 ENERGY: 209400 7194.5816 13110.0251 5852.4492 91.8505 -31428.6870 99999999.9999 0.0000 0.0000 8379.9729 99999999.9999 299.2049 99999999.9999 99999999.9999 300.9416 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209450 3.34269e+13 -2.73279e+08 1234.22 -4.69634e+13 7.70923e+07 -1479.57 3.72944e+13 3.95001e+07 16311.4 GPRESSURE: 209450 3.34269e+13 -2.73279e+08 1268.11 -4.69634e+13 7.70923e+07 -1470.32 3.72944e+13 3.95002e+07 16281.1 PRESSAVG: 209450 3.34269e+13 -2.73279e+08 1518.62 -4.69634e+13 7.70916e+07 -1433.62 3.72944e+13 3.94992e+07 14428.6 GPRESSAVG: 209450 3.34269e+13 -2.73279e+08 1512.92 -4.69634e+13 7.70916e+07 -1435.16 3.72944e+13 3.94992e+07 14431.8 ENERGY: 209450 7180.8590 13061.7464 5821.8426 83.1600 -31464.9035 99999999.9999 0.0000 0.0000 8485.7454 99999999.9999 302.9815 99999999.9999 99999999.9999 302.1612 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209500 3.34269e+13 -2.73279e+08 1806.54 -4.69634e+13 7.70916e+07 -747.71 3.72944e+13 3.94987e+07 14716.3 GPRESSURE: 209500 3.34269e+13 -2.73279e+08 1818.18 -4.69634e+13 7.70915e+07 -821.489 3.72944e+13 3.94987e+07 14775.5 PRESSAVG: 209500 3.34269e+13 -2.73279e+08 2004.39 -4.69634e+13 7.70916e+07 -1178.63 3.72944e+13 3.94994e+07 14371 GPRESSAVG: 209500 3.34269e+13 -2.73279e+08 2004.23 -4.69634e+13 7.70916e+07 -1178.09 3.72944e+13 3.94994e+07 14363 TIMING: 209500 CPU: 7035.81, 0.0337603/step Wall: 7035.81, 0.0337603/step, 0.389181 hours remaining, 71784 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 209500 7219.1143 13016.4177 5826.7624 83.0991 -31446.3929 99999999.9999 0.0000 0.0000 8538.4365 99999999.9999 304.8628 99999999.9999 99999999.9999 301.4377 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209550 3.34269e+13 -2.73279e+08 2430.7 -4.69634e+13 7.70918e+07 -1606.96 3.72944e+13 3.95008e+07 13269.7 GPRESSURE: 209550 3.34269e+13 -2.73279e+08 2465.83 -4.69634e+13 7.70917e+07 -1624.62 3.72944e+13 3.95008e+07 13289 PRESSAVG: 209550 3.34269e+13 -2.73279e+08 1942.34 -4.69634e+13 7.70911e+07 -1179.36 3.72944e+13 3.94997e+07 14055.5 GPRESSAVG: 209550 3.34269e+13 -2.73279e+08 1943.3 -4.69634e+13 7.70911e+07 -1182.65 3.72944e+13 3.94997e+07 14059.1 ENERGY: 209550 7178.0487 12987.5286 5821.8948 90.3253 -31440.1325 99999999.9999 0.0000 0.0000 8514.3550 99999999.9999 304.0030 99999999.9999 99999999.9999 301.1132 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209600 3.34269e+13 -2.73279e+08 1452.67 -4.69634e+13 7.70914e+07 -1202.64 3.72944e+13 3.94988e+07 14569.7 GPRESSURE: 209600 3.34269e+13 -2.73279e+08 1495.9 -4.69634e+13 7.70915e+07 -1250.17 3.72944e+13 3.94989e+07 14543.5 PRESSAVG: 209600 3.34269e+13 -2.73279e+08 2405.46 -4.69634e+13 7.70914e+07 -1267.82 3.72944e+13 3.94995e+07 14406.8 GPRESSAVG: 209600 3.34269e+13 -2.73279e+08 2406.2 -4.69634e+13 7.70914e+07 -1265.04 3.72944e+13 3.94995e+07 14401.3 ENERGY: 209600 7208.9034 13083.3099 5840.1978 89.5904 -31484.0123 99999999.9999 0.0000 0.0000 8389.7568 99999999.9999 299.5543 99999999.9999 99999999.9999 300.8212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209650 3.34269e+13 -2.73279e+08 2296.56 -4.69634e+13 7.7091e+07 -1726.07 3.72944e+13 3.9499e+07 13833.2 GPRESSURE: 209650 3.34269e+13 -2.73279e+08 2333.77 -4.69634e+13 7.7091e+07 -1688.46 3.72944e+13 3.9499e+07 13793 PRESSAVG: 209650 3.34269e+13 -2.73278e+08 1946.5 -4.69634e+13 7.70915e+07 -1325.19 3.72944e+13 3.94991e+07 13623.7 GPRESSAVG: 209650 3.34269e+13 -2.73278e+08 1942.95 -4.69634e+13 7.70915e+07 -1322.78 3.72944e+13 3.94991e+07 13621 ENERGY: 209650 7230.7454 12997.1747 5832.0676 103.0329 -31474.3485 99999999.9999 0.0000 0.0000 8462.4875 99999999.9999 302.1511 99999999.9999 99999999.9999 300.4050 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209700 3.34269e+13 -2.73278e+08 1535.76 -4.69634e+13 7.70914e+07 -1507.99 3.72944e+13 3.94997e+07 14432.8 GPRESSURE: 209700 3.34269e+13 -2.73278e+08 1609.95 -4.69634e+13 7.70914e+07 -1455.07 3.72944e+13 3.94997e+07 14405.4 PRESSAVG: 209700 3.34269e+13 -2.73278e+08 1847.49 -4.69634e+13 7.70916e+07 -1402.91 3.72944e+13 3.94997e+07 14251.7 GPRESSAVG: 209700 3.34269e+13 -2.73278e+08 1849.65 -4.69634e+13 7.70916e+07 -1403.17 3.72944e+13 3.94997e+07 14245.2 ENERGY: 209700 7280.9845 13062.2824 5862.6452 96.7427 -31454.8275 99999999.9999 0.0000 0.0000 8457.6960 99999999.9999 301.9800 99999999.9999 99999999.9999 302.3611 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209750 3.34269e+13 -2.73279e+08 2050.13 -4.69634e+13 7.70922e+07 -1591.14 3.72944e+13 3.94996e+07 14173.4 GPRESSURE: 209750 3.34269e+13 -2.7328e+08 2027.15 -4.69634e+13 7.70922e+07 -1562.32 3.72944e+13 3.94996e+07 14188 PRESSAVG: 209750 3.34269e+13 -2.73278e+08 2072.59 -4.69634e+13 7.70916e+07 -1154.72 3.72944e+13 3.94996e+07 14642.5 GPRESSAVG: 209750 3.34269e+13 -2.73278e+08 2070.35 -4.69634e+13 7.70915e+07 -1153.44 3.72944e+13 3.94996e+07 14642.5 ENERGY: 209750 7236.5771 13022.4849 5856.3334 91.3973 -31452.8932 99999999.9999 0.0000 0.0000 8511.6490 99999999.9999 303.9064 99999999.9999 99999999.9999 303.4394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209800 3.34269e+13 -2.73278e+08 1670.04 -4.69634e+13 7.70926e+07 -1367.49 3.72944e+13 3.95001e+07 13909.3 GPRESSURE: 209800 3.34269e+13 -2.73278e+08 1637.21 -4.69634e+13 7.70926e+07 -1394.48 3.72944e+13 3.95001e+07 13878.4 PRESSAVG: 209800 3.34269e+13 -2.73279e+08 1678.36 -4.69634e+13 7.70917e+07 -1226.29 3.72944e+13 3.94992e+07 14112.9 GPRESSAVG: 209800 3.34269e+13 -2.73279e+08 1682.57 -4.69634e+13 7.70917e+07 -1227.37 3.72944e+13 3.94993e+07 14106 ENERGY: 209800 7192.5666 13103.4434 5890.8091 88.0672 -31470.5063 99999999.9999 0.0000 0.0000 8483.5561 99999999.9999 302.9033 99999999.9999 99999999.9999 303.2284 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209850 3.34269e+13 -2.73279e+08 1683.11 -4.69634e+13 7.70917e+07 -1553.7 3.72944e+13 3.94973e+07 13819.9 GPRESSURE: 209850 3.34269e+13 -2.73279e+08 1634.07 -4.69634e+13 7.70917e+07 -1620.43 3.72944e+13 3.94974e+07 13795.5 PRESSAVG: 209850 3.34269e+13 -2.73278e+08 1741.45 -4.69634e+13 7.70916e+07 -1297.38 3.72944e+13 3.94992e+07 14254.8 GPRESSAVG: 209850 3.34269e+13 -2.73278e+08 1740.99 -4.69634e+13 7.70916e+07 -1296.07 3.72944e+13 3.94992e+07 14254.6 ENERGY: 209850 7224.1595 13093.4272 5828.5975 97.8595 -31473.8984 99999999.9999 0.0000 0.0000 8420.8106 99999999.9999 300.6630 99999999.9999 99999999.9999 302.0655 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209900 3.34269e+13 -2.73278e+08 1954.3 -4.69634e+13 7.70916e+07 -1658.41 3.72944e+13 3.94992e+07 14359.5 GPRESSURE: 209900 3.34269e+13 -2.73278e+08 1901.26 -4.69634e+13 7.70916e+07 -1623.11 3.72944e+13 3.94991e+07 14276 PRESSAVG: 209900 3.34269e+13 -2.73279e+08 1969.42 -4.69634e+13 7.70913e+07 -1225.35 3.72944e+13 3.94991e+07 14465.2 GPRESSAVG: 209900 3.34269e+13 -2.73279e+08 1966.86 -4.69634e+13 7.70913e+07 -1226.76 3.72944e+13 3.94991e+07 14457 ENERGY: 209900 7149.8600 13102.3002 5799.2336 91.2136 -31499.7084 99999999.9999 0.0000 0.0000 8445.1991 99999999.9999 301.5338 99999999.9999 99999999.9999 301.1617 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 209950 3.34269e+13 -2.73279e+08 2576.84 -4.69634e+13 7.70913e+07 -1132.02 3.72944e+13 3.94987e+07 13157.6 GPRESSURE: 209950 3.34269e+13 -2.73279e+08 2521.06 -4.69634e+13 7.70912e+07 -1114.83 3.72944e+13 3.94987e+07 13247.8 PRESSAVG: 209950 3.34269e+13 -2.73279e+08 1980.04 -4.69634e+13 7.70918e+07 -1172.77 3.72944e+13 3.9499e+07 13960.7 GPRESSAVG: 209950 3.34269e+13 -2.73279e+08 1980.95 -4.69634e+13 7.70918e+07 -1173.36 3.72944e+13 3.9499e+07 13961.3 ENERGY: 209950 7172.4145 13053.4128 5840.4447 93.9609 -31493.4193 99999999.9999 0.0000 0.0000 8389.6622 99999999.9999 299.5509 99999999.9999 99999999.9999 300.8093 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210000 3.34269e+13 -2.73279e+08 1760.43 -4.69634e+13 7.7091e+07 -806.56 3.72944e+13 3.94997e+07 15256.2 GPRESSURE: 210000 3.34269e+13 -2.73279e+08 1776.7 -4.69634e+13 7.70909e+07 -753.149 3.72944e+13 3.94995e+07 15284 PRESSAVG: 210000 3.34269e+13 -2.73279e+08 1972.43 -4.69634e+13 7.70917e+07 -1056.54 3.72944e+13 3.94998e+07 14235 GPRESSAVG: 210000 3.34269e+13 -2.73279e+08 1971.83 -4.69634e+13 7.70917e+07 -1054.28 3.72944e+13 3.94998e+07 14231.6 TIMING: 210000 CPU: 7052.66, 0.0337105/step Wall: 7052.66, 0.0337105/step, 0.383926 hours remaining, 71903 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 7217.4575 13019.7213 5810.5930 88.2175 -31481.0853 99999999.9999 0.0000 0.0000 8446.9145 99999999.9999 301.5951 99999999.9999 99999999.9999 300.1482 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 210050 3.34269e+13 -2.73279e+08 1453.14 -4.69634e+13 7.70919e+07 -1261.81 3.72944e+13 3.95004e+07 14548.6 GPRESSURE: 210050 3.34269e+13 -2.73279e+08 1395.61 -4.69634e+13 7.70919e+07 -1248.34 3.72944e+13 3.95003e+07 14534.4 PRESSAVG: 210050 3.34269e+13 -2.73279e+08 2290.01 -4.69634e+13 7.70916e+07 -1611.03 3.72944e+13 3.94996e+07 14636 GPRESSAVG: 210050 3.34269e+13 -2.73279e+08 2292.67 -4.69634e+13 7.70916e+07 -1614.44 3.72944e+13 3.94996e+07 14634.4 ENERGY: 210050 7220.4364 13003.0900 5844.7019 84.5059 -31441.7874 99999999.9999 0.0000 0.0000 8400.3815 99999999.9999 299.9336 99999999.9999 99999999.9999 299.1654 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210100 3.34269e+13 -2.73278e+08 1457.53 -4.69634e+13 7.70911e+07 -934.836 3.72944e+13 3.94994e+07 14474.8 GPRESSURE: 210100 3.34269e+13 -2.73278e+08 1476.77 -4.69634e+13 7.70911e+07 -932.716 3.72944e+13 3.94994e+07 14439 PRESSAVG: 210100 3.34269e+13 -2.73278e+08 1684.31 -4.69634e+13 7.70914e+07 -1549.74 3.72944e+13 3.94992e+07 14164.5 GPRESSAVG: 210100 3.34269e+13 -2.73278e+08 1681.97 -4.69634e+13 7.70914e+07 -1547.62 3.72944e+13 3.94992e+07 14159 ENERGY: 210100 7160.8222 13094.9062 5856.6622 88.3517 -31469.7720 99999999.9999 0.0000 0.0000 8341.3798 99999999.9999 297.8270 99999999.9999 99999999.9999 299.6718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210150 3.34269e+13 -2.73279e+08 2471.6 -4.69634e+13 7.70915e+07 -1431.95 3.72944e+13 3.95006e+07 14453.9 GPRESSURE: 210150 3.34269e+13 -2.73279e+08 2512.83 -4.69634e+13 7.70915e+07 -1383.91 3.72944e+13 3.95006e+07 14516.7 PRESSAVG: 210150 3.34269e+13 -2.73279e+08 2022.89 -4.69634e+13 7.70913e+07 -1090.15 3.72944e+13 3.94995e+07 14515.1 GPRESSAVG: 210150 3.34269e+13 -2.73279e+08 2021.74 -4.69634e+13 7.70913e+07 -1089.88 3.72944e+13 3.94995e+07 14514.2 ENERGY: 210150 7197.4870 13083.4081 5804.2352 90.0551 -31481.9877 99999999.9999 0.0000 0.0000 8452.3123 99999999.9999 301.7878 99999999.9999 99999999.9999 299.8534 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210200 3.34269e+13 -2.73279e+08 1803.59 -4.69634e+13 7.70908e+07 -944.844 3.72944e+13 3.94996e+07 14942.5 GPRESSURE: 210200 3.34269e+13 -2.73279e+08 1814.85 -4.69634e+13 7.70907e+07 -953.158 3.72944e+13 3.94994e+07 14987 PRESSAVG: 210200 3.34269e+13 -2.73279e+08 1906.63 -4.69634e+13 7.70919e+07 -1023.09 3.72944e+13 3.94995e+07 14389.5 GPRESSAVG: 210200 3.34269e+13 -2.73279e+08 1905.95 -4.69634e+13 7.70919e+07 -1023.91 3.72944e+13 3.94995e+07 14387.7 ENERGY: 210200 7208.8581 13003.2996 5857.7581 81.8271 -31483.3300 99999999.9999 0.0000 0.0000 8407.2388 99999999.9999 300.1784 99999999.9999 99999999.9999 301.1305 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210250 3.34269e+13 -2.73279e+08 1589.62 -4.69634e+13 7.70918e+07 -1265.74 3.72944e+13 3.94976e+07 13330.5 GPRESSURE: 210250 3.34269e+13 -2.73279e+08 1570.57 -4.69634e+13 7.70919e+07 -1198.81 3.72944e+13 3.94976e+07 13290.6 PRESSAVG: 210250 3.34269e+13 -2.73278e+08 1813.44 -4.69634e+13 7.70913e+07 -1037.19 3.72944e+13 3.94994e+07 14274.5 GPRESSAVG: 210250 3.34269e+13 -2.73278e+08 1814.64 -4.69634e+13 7.70913e+07 -1035.92 3.72944e+13 3.94994e+07 14271.6 ENERGY: 210250 7202.0894 13001.3428 5859.9351 90.5847 -31491.1138 99999999.9999 0.0000 0.0000 8459.2784 99999999.9999 302.0365 99999999.9999 99999999.9999 299.3579 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210300 3.34269e+13 -2.73279e+08 1935.52 -4.69634e+13 7.70916e+07 -1342.53 3.72944e+13 3.94989e+07 14795.9 GPRESSURE: 210300 3.34269e+13 -2.73279e+08 2025.04 -4.69634e+13 7.70916e+07 -1356.31 3.72944e+13 3.9499e+07 14811.8 PRESSAVG: 210300 3.34269e+13 -2.73279e+08 1940.12 -4.69634e+13 7.70917e+07 -1287.02 3.72944e+13 3.9499e+07 14323.8 GPRESSAVG: 210300 3.34269e+13 -2.73279e+08 1944.1 -4.69634e+13 7.70917e+07 -1285.74 3.72944e+13 3.9499e+07 14316.4 ENERGY: 210300 7173.4776 13046.5021 5808.2375 102.2689 -31458.9947 99999999.9999 0.0000 0.0000 8414.0587 99999999.9999 300.4219 99999999.9999 99999999.9999 300.6537 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210350 3.34269e+13 -2.73279e+08 1358.97 -4.69634e+13 7.7091e+07 -1574.07 3.72944e+13 3.94998e+07 14991.4 GPRESSURE: 210350 3.34269e+13 -2.73279e+08 1345.48 -4.69634e+13 7.70909e+07 -1570.94 3.72944e+13 3.94998e+07 15049.7 PRESSAVG: 210350 3.34269e+13 -2.73279e+08 1699.58 -4.69634e+13 7.70914e+07 -1534.07 3.72944e+13 3.9499e+07 13744.8 GPRESSAVG: 210350 3.34269e+13 -2.73279e+08 1695.58 -4.69634e+13 7.70914e+07 -1540.11 3.72944e+13 3.9499e+07 13746.4 ENERGY: 210350 7212.8537 12976.3371 5883.3732 95.0269 -31478.5937 99999999.9999 0.0000 0.0000 8321.3484 99999999.9999 297.1118 99999999.9999 99999999.9999 299.6646 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210400 3.34269e+13 -2.73279e+08 1834.28 -4.69634e+13 7.70918e+07 -1663.4 3.72944e+13 3.94992e+07 14044.2 GPRESSURE: 210400 3.34269e+13 -2.73279e+08 1764.55 -4.69634e+13 7.70918e+07 -1691.75 3.72944e+13 3.94993e+07 14021.7 PRESSAVG: 210400 3.34269e+13 -2.73279e+08 2091.73 -4.69634e+13 7.70916e+07 -1458.31 3.72944e+13 3.94993e+07 14499.7 GPRESSAVG: 210400 3.34269e+13 -2.73279e+08 2092.16 -4.69634e+13 7.70916e+07 -1454.89 3.72944e+13 3.94993e+07 14495.7 ENERGY: 210400 7179.3029 13084.0575 5805.6940 71.5781 -31504.1016 99999999.9999 0.0000 0.0000 8415.5534 99999999.9999 300.4753 99999999.9999 99999999.9999 297.8828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210450 3.34269e+13 -2.73279e+08 2438.68 -4.69634e+13 7.70923e+07 -706.438 3.72944e+13 3.94994e+07 13615.9 GPRESSURE: 210450 3.34269e+13 -2.73279e+08 2466.35 -4.69634e+13 7.70923e+07 -807.145 3.72944e+13 3.94993e+07 13600.5 PRESSAVG: 210450 3.34269e+13 -2.73279e+08 2019.93 -4.69634e+13 7.70917e+07 -1111.54 3.72944e+13 3.94994e+07 14174.1 GPRESSAVG: 210450 3.34269e+13 -2.73279e+08 2021.19 -4.69634e+13 7.70917e+07 -1115.51 3.72944e+13 3.94994e+07 14165.9 ENERGY: 210450 7207.9812 13057.6636 5834.5731 77.1225 -31511.6496 99999999.9999 0.0000 0.0000 8354.9954 99999999.9999 298.3131 99999999.9999 99999999.9999 300.0955 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210500 3.34269e+13 -2.73279e+08 1699.99 -4.69634e+13 7.7092e+07 -1097.69 3.72944e+13 3.94998e+07 15491.6 GPRESSURE: 210500 3.34269e+13 -2.73279e+08 1619.39 -4.69634e+13 7.7092e+07 -1007.54 3.72944e+13 3.94998e+07 15581.8 PRESSAVG: 210500 3.34269e+13 -2.73278e+08 1908.55 -4.69634e+13 7.70915e+07 -995.965 3.72944e+13 3.94992e+07 14329.1 GPRESSAVG: 210500 3.34269e+13 -2.73278e+08 1907.65 -4.69634e+13 7.70915e+07 -992.358 3.72944e+13 3.94992e+07 14331.2 TIMING: 210500 CPU: 7069.58, 0.0338312/step Wall: 7069.58, 0.0338312/step, 0.380601 hours remaining, 71763 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210500 7174.7835 13045.2711 5856.4753 83.2588 -31475.5551 99999999.9999 0.0000 0.0000 8324.8327 99999999.9999 297.2362 99999999.9999 99999999.9999 298.5999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210550 3.34269e+13 -2.73279e+08 1473.91 -4.69634e+13 7.70913e+07 -1976.85 3.72944e+13 3.94987e+07 14508.1 GPRESSURE: 210550 3.34269e+13 -2.73279e+08 1436.27 -4.69634e+13 7.70913e+07 -1945.93 3.72944e+13 3.94987e+07 14478.8 PRESSAVG: 210550 3.34269e+13 -2.73279e+08 1863.76 -4.69634e+13 7.70913e+07 -1334.51 3.72944e+13 3.94996e+07 14231.6 GPRESSAVG: 210550 3.34269e+13 -2.73279e+08 1866.81 -4.69634e+13 7.70913e+07 -1334.1 3.72944e+13 3.94996e+07 14228.9 ENERGY: 210550 7207.7722 13032.9202 5785.4203 85.3512 -31428.1628 99999999.9999 0.0000 0.0000 8387.6137 99999999.9999 299.4777 99999999.9999 99999999.9999 299.9313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210600 3.34269e+13 -2.73279e+08 1928.14 -4.69634e+13 7.70917e+07 -1142.32 3.72944e+13 3.94999e+07 14364.6 GPRESSURE: 210600 3.34269e+13 -2.73279e+08 1921.21 -4.69634e+13 7.70918e+07 -1110.5 3.72944e+13 3.95e+07 14348.2 PRESSAVG: 210600 3.34269e+13 -2.73279e+08 1873.45 -4.69634e+13 7.70914e+07 -1316.9 3.72944e+13 3.94994e+07 14464.5 GPRESSAVG: 210600 3.34269e+13 -2.73279e+08 1872.99 -4.69634e+13 7.70914e+07 -1314.23 3.72944e+13 3.94994e+07 14459.7 ENERGY: 210600 7217.5630 13051.0663 5849.3084 101.5169 -31448.2450 99999999.9999 0.0000 0.0000 8395.0384 99999999.9999 299.7428 99999999.9999 99999999.9999 299.8100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210650 3.34269e+13 -2.73278e+08 2324.69 -4.69634e+13 7.7091e+07 -1442.04 3.72944e+13 3.94997e+07 14249.2 GPRESSURE: 210650 3.34269e+13 -2.73278e+08 2281.57 -4.69634e+13 7.7091e+07 -1496.39 3.72944e+13 3.94996e+07 14244.2 PRESSAVG: 210650 3.34269e+13 -2.73279e+08 1819.84 -4.69634e+13 7.70915e+07 -1279.45 3.72944e+13 3.94989e+07 14331 GPRESSAVG: 210650 3.34269e+13 -2.73279e+08 1816.02 -4.69634e+13 7.70915e+07 -1281.5 3.72944e+13 3.94989e+07 14327.8 ENERGY: 210650 7199.0600 13040.3690 5884.8542 83.9571 -31448.4869 99999999.9999 0.0000 0.0000 8282.6813 99999999.9999 295.7312 99999999.9999 99999999.9999 298.8436 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210700 3.34269e+13 -2.73278e+08 2120.9 -4.69634e+13 7.70912e+07 -400.502 3.72944e+13 3.9499e+07 13761.7 GPRESSURE: 210700 3.34269e+13 -2.73278e+08 2138.24 -4.69634e+13 7.70912e+07 -356.647 3.72944e+13 3.9499e+07 13755.1 PRESSAVG: 210700 3.34269e+13 -2.73278e+08 1884.73 -4.69634e+13 7.70915e+07 -1251.77 3.72944e+13 3.94995e+07 14096.7 GPRESSAVG: 210700 3.34269e+13 -2.73278e+08 1884.74 -4.69634e+13 7.70915e+07 -1250.68 3.72944e+13 3.94995e+07 14092.1 ENERGY: 210700 7199.5226 13140.1829 5871.9192 99.9758 -31468.7113 99999999.9999 0.0000 0.0000 8235.4949 99999999.9999 294.0464 99999999.9999 99999999.9999 299.6576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210750 3.34269e+13 -2.73278e+08 1727.82 -4.69634e+13 7.7091e+07 -1254.73 3.72944e+13 3.95002e+07 14552.2 GPRESSURE: 210750 3.34269e+13 -2.73278e+08 1749.71 -4.69634e+13 7.7091e+07 -1254.86 3.72944e+13 3.95002e+07 14587 PRESSAVG: 210750 3.34269e+13 -2.73279e+08 1848.72 -4.69634e+13 7.70915e+07 -1309.83 3.72944e+13 3.94993e+07 14475 GPRESSAVG: 210750 3.34269e+13 -2.73279e+08 1852.59 -4.69634e+13 7.70915e+07 -1305.96 3.72944e+13 3.94993e+07 14473.7 ENERGY: 210750 7234.1751 13091.4938 5833.6279 91.8676 -31491.8592 99999999.9999 0.0000 0.0000 8374.6209 99999999.9999 299.0138 99999999.9999 99999999.9999 299.2850 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210800 3.34269e+13 -2.73279e+08 2106.26 -4.69634e+13 7.70923e+07 -1234.13 3.72944e+13 3.9501e+07 13825.2 GPRESSURE: 210800 3.34269e+13 -2.73279e+08 2133 -4.69634e+13 7.70925e+07 -1236.04 3.72944e+13 3.9501e+07 13739.1 PRESSAVG: 210800 3.34269e+13 -2.73279e+08 2260.08 -4.69634e+13 7.70918e+07 -1101.69 3.72944e+13 3.94996e+07 14011.9 GPRESSAVG: 210800 3.34269e+13 -2.73279e+08 2261.03 -4.69634e+13 7.70918e+07 -1107.77 3.72944e+13 3.94996e+07 14009 ENERGY: 210800 7226.0913 12909.8722 5844.5228 94.4935 -31445.0216 99999999.9999 0.0000 0.0000 8423.1124 99999999.9999 300.7452 99999999.9999 99999999.9999 299.4684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210850 3.34269e+13 -2.73279e+08 1852.91 -4.69634e+13 7.70913e+07 -1061.67 3.72944e+13 3.94991e+07 15800 GPRESSURE: 210850 3.34269e+13 -2.73279e+08 1850.26 -4.69634e+13 7.70913e+07 -1091.68 3.72944e+13 3.94991e+07 15749.3 PRESSAVG: 210850 3.34269e+13 -2.73279e+08 1824.76 -4.69634e+13 7.70916e+07 -1420.76 3.72944e+13 3.94992e+07 14553.8 GPRESSAVG: 210850 3.34269e+13 -2.73279e+08 1824 -4.69634e+13 7.70916e+07 -1420.37 3.72944e+13 3.94992e+07 14546.3 ENERGY: 210850 7153.2874 13043.2323 5816.4995 99.1074 -31428.1427 99999999.9999 0.0000 0.0000 8309.4947 99999999.9999 296.6885 99999999.9999 99999999.9999 297.7964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210900 3.34269e+13 -2.73278e+08 1458.08 -4.69634e+13 7.70921e+07 -1199.1 3.72944e+13 3.94985e+07 13786.1 GPRESSURE: 210900 3.34269e+13 -2.73278e+08 1493.17 -4.69634e+13 7.70921e+07 -1229.08 3.72944e+13 3.94986e+07 13823.7 PRESSAVG: 210900 3.34269e+13 -2.73279e+08 1908.58 -4.69634e+13 7.70917e+07 -1140.83 3.72944e+13 3.94995e+07 14088.5 GPRESSAVG: 210900 3.34269e+13 -2.73279e+08 1912.04 -4.69634e+13 7.70917e+07 -1139.97 3.72944e+13 3.94995e+07 14088 ENERGY: 210900 7200.0018 12985.7408 5878.5930 91.6805 -31470.1490 99999999.9999 0.0000 0.0000 8372.9836 99999999.9999 298.9554 99999999.9999 99999999.9999 298.2834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 210950 3.34269e+13 -2.73279e+08 1239.92 -4.69634e+13 7.70916e+07 -1306.97 3.72944e+13 3.94987e+07 14556.4 GPRESSURE: 210950 3.34269e+13 -2.73279e+08 1242.01 -4.69634e+13 7.70916e+07 -1314.39 3.72944e+13 3.94987e+07 14556.3 PRESSAVG: 210950 3.34269e+13 -2.73279e+08 1755.72 -4.69634e+13 7.70915e+07 -1060.2 3.72944e+13 3.94989e+07 14254.9 GPRESSAVG: 210950 3.34269e+13 -2.73279e+08 1754.52 -4.69634e+13 7.70915e+07 -1060.44 3.72944e+13 3.94989e+07 14250.4 ENERGY: 210950 7188.4595 12991.5072 5871.3952 93.0473 -31493.6365 99999999.9999 0.0000 0.0000 8412.5429 99999999.9999 300.3678 99999999.9999 99999999.9999 299.5206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211000 3.34269e+13 -2.73279e+08 2884.25 -4.69634e+13 7.70911e+07 -1440.98 3.72944e+13 3.95001e+07 13941.9 GPRESSURE: 211000 3.34269e+13 -2.73279e+08 2904.25 -4.69634e+13 7.70911e+07 -1434.58 3.72944e+13 3.95001e+07 13950 PRESSAVG: 211000 3.34269e+13 -2.73279e+08 1959.27 -4.69634e+13 7.70916e+07 -1470.36 3.72944e+13 3.9499e+07 14207 GPRESSAVG: 211000 3.34269e+13 -2.73279e+08 1961.49 -4.69634e+13 7.70916e+07 -1464.79 3.72944e+13 3.9499e+07 14206 TIMING: 211000 CPU: 7086.51, 0.0338736/step Wall: 7086.51, 0.0338736/step, 0.376373 hours remaining, 71934 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 211000 7178.7421 13054.2353 5882.4096 83.3055 -31500.0760 99999999.9999 0.0000 0.0000 8325.8919 99999999.9999 297.2740 99999999.9999 99999999.9999 299.3987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211050 3.34269e+13 -2.73279e+08 1463.85 -4.69634e+13 7.70915e+07 -146.695 3.72944e+13 3.94984e+07 13727.1 GPRESSURE: 211050 3.34269e+13 -2.73279e+08 1543.34 -4.69634e+13 7.70914e+07 -182.671 3.72944e+13 3.94984e+07 13682.7 PRESSAVG: 211050 3.34269e+13 -2.73279e+08 2296.05 -4.69634e+13 7.70914e+07 -1188.54 3.72944e+13 3.94992e+07 14391.6 GPRESSAVG: 211050 3.34269e+13 -2.73279e+08 2297.96 -4.69634e+13 7.70914e+07 -1193.36 3.72944e+13 3.94992e+07 14388.7 ENERGY: 211050 7213.0031 13032.6966 5859.7115 88.8474 -31522.9830 99999999.9999 0.0000 0.0000 8396.0416 99999999.9999 299.7787 99999999.9999 99999999.9999 299.3085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211100 3.34269e+13 -2.73277e+08 2313.7 -4.69634e+13 7.70914e+07 -987.918 3.72944e+13 3.94987e+07 14830.4 GPRESSURE: 211100 3.34269e+13 -2.73277e+08 2254.96 -4.69634e+13 7.70914e+07 -1030.77 3.72944e+13 3.94987e+07 14848.7 PRESSAVG: 211100 3.34269e+13 -2.73278e+08 1760.47 -4.69634e+13 7.70915e+07 -1203.39 3.72944e+13 3.94994e+07 13996.5 GPRESSAVG: 211100 3.34269e+13 -2.73278e+08 1757.21 -4.69634e+13 7.70915e+07 -1204.26 3.72944e+13 3.94994e+07 13990.7 ENERGY: 211100 7190.0066 13088.8687 5889.7289 110.7576 -31483.9914 99999999.9999 0.0000 0.0000 8310.5043 99999999.9999 296.7246 99999999.9999 99999999.9999 299.8270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211150 3.34269e+13 -2.73279e+08 1385.3 -4.69634e+13 7.70916e+07 -1190.58 3.72944e+13 3.94986e+07 14291.9 GPRESSURE: 211150 3.34269e+13 -2.73279e+08 1348.08 -4.69634e+13 7.70915e+07 -1122.95 3.72944e+13 3.94987e+07 14343.7 PRESSAVG: 211150 3.34269e+13 -2.73278e+08 1718.52 -4.69634e+13 7.70915e+07 -1184.26 3.72944e+13 3.94993e+07 14421.3 GPRESSAVG: 211150 3.34269e+13 -2.73278e+08 1717 -4.69634e+13 7.70915e+07 -1181.89 3.72944e+13 3.94993e+07 14416.4 ENERGY: 211150 7177.7007 13017.0876 5871.9564 96.4804 -31489.7563 99999999.9999 0.0000 0.0000 8388.4480 99999999.9999 299.5075 99999999.9999 99999999.9999 298.6994 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211200 3.34269e+13 -2.73278e+08 2744.38 -4.69634e+13 7.70913e+07 -2101.2 3.72944e+13 3.94995e+07 14427.3 GPRESSURE: 211200 3.34269e+13 -2.73278e+08 2778.66 -4.69634e+13 7.70912e+07 -2064.36 3.72944e+13 3.94995e+07 14474.7 PRESSAVG: 211200 3.34269e+13 -2.73279e+08 1870.93 -4.69634e+13 7.70913e+07 -1516.45 3.72944e+13 3.94995e+07 14395.4 GPRESSAVG: 211200 3.34269e+13 -2.73279e+08 1873.5 -4.69634e+13 7.70913e+07 -1513.86 3.72944e+13 3.94995e+07 14394.7 ENERGY: 211200 7128.0334 13031.8941 5819.6987 89.4493 -31424.6284 99999999.9999 0.0000 0.0000 8403.0737 99999999.9999 300.0297 99999999.9999 99999999.9999 299.1657 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211250 3.34269e+13 -2.73278e+08 2448.06 -4.69634e+13 7.7092e+07 -943.656 3.72944e+13 3.94999e+07 14097.6 GPRESSURE: 211250 3.34269e+13 -2.73278e+08 2427.62 -4.69634e+13 7.7092e+07 -973.26 3.72944e+13 3.95e+07 14063.7 PRESSAVG: 211250 3.34269e+13 -2.73279e+08 2037.77 -4.69634e+13 7.70917e+07 -1246.04 3.72944e+13 3.94995e+07 14338.1 GPRESSAVG: 211250 3.34269e+13 -2.73279e+08 2037.98 -4.69634e+13 7.70917e+07 -1248.5 3.72944e+13 3.94995e+07 14333.4 ENERGY: 211250 7209.0365 13003.8107 5858.3251 89.7525 -31428.1139 99999999.9999 0.0000 0.0000 8389.8283 99999999.9999 299.5568 99999999.9999 99999999.9999 299.6574 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211300 3.34269e+13 -2.73278e+08 2051.15 -4.69634e+13 7.70917e+07 -1110.48 3.72944e+13 3.94994e+07 14243.7 GPRESSURE: 211300 3.34269e+13 -2.73279e+08 2032.44 -4.69634e+13 7.70917e+07 -1048.66 3.72944e+13 3.94995e+07 14248.8 PRESSAVG: 211300 3.34269e+13 -2.73279e+08 1791.31 -4.69634e+13 7.70915e+07 -892.864 3.72944e+13 3.94995e+07 14316.8 GPRESSAVG: 211300 3.34269e+13 -2.73279e+08 1787.68 -4.69634e+13 7.70915e+07 -896.112 3.72944e+13 3.94995e+07 14313.1 ENERGY: 211300 7240.8182 13102.6391 5831.8247 94.0350 -31457.3691 99999999.9999 0.0000 0.0000 8428.5669 99999999.9999 300.9400 99999999.9999 99999999.9999 300.0989 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211350 3.34269e+13 -2.73279e+08 1650.21 -4.69634e+13 7.70923e+07 -1644.32 3.72944e+13 3.95001e+07 14722.7 GPRESSURE: 211350 3.34269e+13 -2.73279e+08 1721.01 -4.69634e+13 7.70923e+07 -1661.28 3.72944e+13 3.95001e+07 14759.9 PRESSAVG: 211350 3.34269e+13 -2.73279e+08 2022.37 -4.69634e+13 7.70918e+07 -1088.18 3.72944e+13 3.94992e+07 14443.1 GPRESSAVG: 211350 3.34269e+13 -2.73279e+08 2029.05 -4.69634e+13 7.70917e+07 -1083.11 3.72944e+13 3.94992e+07 14436.8 ENERGY: 211350 7198.6241 12989.5515 5900.5305 81.9874 -31468.5126 99999999.9999 0.0000 0.0000 8461.2314 99999999.9999 302.1062 99999999.9999 99999999.9999 300.2442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211400 3.34269e+13 -2.73279e+08 2159.54 -4.69634e+13 7.70918e+07 -1164.64 3.72944e+13 3.95002e+07 14117 GPRESSURE: 211400 3.34269e+13 -2.73279e+08 2160.63 -4.69634e+13 7.70918e+07 -1160.6 3.72944e+13 3.95001e+07 14154.8 PRESSAVG: 211400 3.34269e+13 -2.73279e+08 1653.31 -4.69634e+13 7.70919e+07 -1246.78 3.72944e+13 3.94997e+07 14106.7 GPRESSAVG: 211400 3.34269e+13 -2.73279e+08 1648.85 -4.69634e+13 7.70919e+07 -1254.09 3.72944e+13 3.94997e+07 14104.9 ENERGY: 211400 7219.5560 13025.5624 5838.3559 91.4995 -31443.8312 99999999.9999 0.0000 0.0000 8379.4476 99999999.9999 299.1862 99999999.9999 99999999.9999 299.8708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211450 3.34269e+13 -2.73279e+08 2461.05 -4.69634e+13 7.70919e+07 -1346.15 3.72944e+13 3.9498e+07 13102.3 GPRESSURE: 211450 3.34269e+13 -2.73279e+08 2484.72 -4.69634e+13 7.7092e+07 -1347.51 3.72944e+13 3.94981e+07 13064 PRESSAVG: 211450 3.34269e+13 -2.73279e+08 2038.22 -4.69634e+13 7.70911e+07 -1259.75 3.72944e+13 3.94995e+07 14425.6 GPRESSAVG: 211450 3.34269e+13 -2.73279e+08 2041.18 -4.69634e+13 7.70911e+07 -1254.59 3.72944e+13 3.94995e+07 14422.2 ENERGY: 211450 7216.8314 13042.3454 5859.2987 98.2506 -31450.9119 99999999.9999 0.0000 0.0000 8384.5138 99999999.9999 299.3671 99999999.9999 99999999.9999 300.2387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211500 3.34269e+13 -2.73279e+08 1970.36 -4.69634e+13 7.7092e+07 -1226.94 3.72944e+13 3.94992e+07 13529.7 GPRESSURE: 211500 3.34269e+13 -2.73279e+08 1909.62 -4.69634e+13 7.7092e+07 -1192.43 3.72944e+13 3.94992e+07 13598.1 PRESSAVG: 211500 3.34269e+13 -2.73278e+08 2077.79 -4.69634e+13 7.70912e+07 -1334.77 3.72944e+13 3.94997e+07 14055.4 GPRESSAVG: 211500 3.34269e+13 -2.73278e+08 2075.9 -4.69634e+13 7.70912e+07 -1338.84 3.72944e+13 3.94997e+07 14053.3 TIMING: 211500 CPU: 7103.4, 0.0337653/step Wall: 7103.4, 0.0337653/step, 0.37048 hours remaining, 71793 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 211500 7192.8684 13020.4898 5842.4893 82.4605 -31438.9301 99999999.9999 0.0000 0.0000 8496.0021 99999999.9999 303.3477 99999999.9999 99999999.9999 300.7097 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211550 3.34269e+13 -2.73279e+08 2291.24 -4.69634e+13 7.70914e+07 -1435.34 3.72944e+13 3.94992e+07 15128 GPRESSURE: 211550 3.34269e+13 -2.73279e+08 2290.68 -4.69634e+13 7.70913e+07 -1450.94 3.72944e+13 3.94991e+07 15168.9 PRESSAVG: 211550 3.34269e+13 -2.73279e+08 1818.83 -4.69634e+13 7.70917e+07 -1100.25 3.72944e+13 3.94989e+07 14555.3 GPRESSAVG: 211550 3.34269e+13 -2.73279e+08 1820.06 -4.69634e+13 7.70917e+07 -1096.08 3.72944e+13 3.94989e+07 14556.8 ENERGY: 211550 7219.0829 12946.1562 5870.1662 88.6758 -31444.5191 99999999.9999 0.0000 0.0000 8441.4614 99999999.9999 301.4004 99999999.9999 99999999.9999 300.9581 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211600 3.34269e+13 -2.73279e+08 2069.17 -4.69634e+13 7.70922e+07 -1080.13 3.72944e+13 3.9499e+07 14163.7 GPRESSURE: 211600 3.34269e+13 -2.73279e+08 2055.85 -4.69634e+13 7.70922e+07 -1188.26 3.72944e+13 3.9499e+07 14118.6 PRESSAVG: 211600 3.34269e+13 -2.73279e+08 2042.16 -4.69634e+13 7.70918e+07 -1078.9 3.72944e+13 3.94995e+07 14211.1 GPRESSAVG: 211600 3.34269e+13 -2.73279e+08 2045.44 -4.69634e+13 7.70918e+07 -1085.34 3.72944e+13 3.94995e+07 14201.4 ENERGY: 211600 7175.8748 13106.9119 5884.5576 80.1970 -31444.8393 99999999.9999 0.0000 0.0000 8313.2527 99999999.9999 296.8227 99999999.9999 99999999.9999 298.5188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211650 3.34269e+13 -2.73278e+08 1691.07 -4.69634e+13 7.70914e+07 -705.778 3.72944e+13 3.94989e+07 15549.8 GPRESSURE: 211650 3.34269e+13 -2.73278e+08 1720.23 -4.69634e+13 7.70915e+07 -739.044 3.72944e+13 3.94989e+07 15597 PRESSAVG: 211650 3.34269e+13 -2.73279e+08 1663.28 -4.69634e+13 7.70916e+07 -1101.5 3.72944e+13 3.94989e+07 14333.9 GPRESSAVG: 211650 3.34269e+13 -2.73279e+08 1659.77 -4.69634e+13 7.70916e+07 -1097.78 3.72944e+13 3.94989e+07 14332.6 ENERGY: 211650 7193.5121 13091.9540 5869.3866 78.7663 -31445.5317 99999999.9999 0.0000 0.0000 8346.6878 99999999.9999 298.0165 99999999.9999 99999999.9999 299.8137 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211700 3.34269e+13 -2.73279e+08 1971.53 -4.69634e+13 7.70923e+07 -1847.7 3.72944e+13 3.95003e+07 13651.2 GPRESSURE: 211700 3.34269e+13 -2.73279e+08 2004.22 -4.69634e+13 7.70922e+07 -1898.13 3.72944e+13 3.95004e+07 13735.1 PRESSAVG: 211700 3.34269e+13 -2.73278e+08 1831.24 -4.69634e+13 7.70916e+07 -1363.57 3.72944e+13 3.94996e+07 14587.8 GPRESSAVG: 211700 3.34269e+13 -2.73278e+08 1833.45 -4.69634e+13 7.70916e+07 -1362.54 3.72944e+13 3.94996e+07 14588.1 ENERGY: 211700 7175.4660 13148.9343 5833.5556 90.9763 -31432.1728 99999999.9999 0.0000 0.0000 8329.9713 99999999.9999 297.4196 99999999.9999 99999999.9999 300.7409 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211750 3.34269e+13 -2.73278e+08 2402.03 -4.69634e+13 7.70915e+07 -1371.08 3.72944e+13 3.94996e+07 15006.1 GPRESSURE: 211750 3.34269e+13 -2.73278e+08 2394.72 -4.69634e+13 7.70916e+07 -1358.27 3.72944e+13 3.94996e+07 15022.8 PRESSAVG: 211750 3.34269e+13 -2.73278e+08 1975.07 -4.69634e+13 7.70916e+07 -1398.16 3.72944e+13 3.94999e+07 14111.6 GPRESSAVG: 211750 3.34269e+13 -2.73278e+08 1976.99 -4.69634e+13 7.70916e+07 -1398.68 3.72944e+13 3.94999e+07 14105 ENERGY: 211750 7190.8709 13110.8961 5868.7649 86.1712 -31424.3060 99999999.9999 0.0000 0.0000 8437.0079 99999999.9999 301.2413 99999999.9999 99999999.9999 301.4686 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211800 3.34269e+13 -2.73279e+08 1605.38 -4.69634e+13 7.7091e+07 -1622.39 3.72944e+13 3.94994e+07 13129 GPRESSURE: 211800 3.34269e+13 -2.73279e+08 1616.36 -4.69634e+13 7.7091e+07 -1609.07 3.72944e+13 3.94994e+07 13106.5 PRESSAVG: 211800 3.34269e+13 -2.73279e+08 1998.09 -4.69634e+13 7.70914e+07 -1221.51 3.72944e+13 3.94994e+07 14461.8 GPRESSAVG: 211800 3.34269e+13 -2.73279e+08 1988.89 -4.69634e+13 7.70914e+07 -1219.84 3.72944e+13 3.94994e+07 14457.4 ENERGY: 211800 7156.5704 13072.0129 5828.7241 96.9851 -31476.8081 99999999.9999 0.0000 0.0000 8545.5372 99999999.9999 305.1164 99999999.9999 99999999.9999 302.0170 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211850 3.34269e+13 -2.73278e+08 1748.89 -4.69634e+13 7.70911e+07 -1013.77 3.72944e+13 3.94992e+07 14855.4 GPRESSURE: 211850 3.34269e+13 -2.73278e+08 1751.59 -4.69634e+13 7.7091e+07 -992.03 3.72944e+13 3.94994e+07 14937.8 PRESSAVG: 211850 3.34269e+13 -2.73279e+08 2020.98 -4.69634e+13 7.70909e+07 -1350.83 3.72944e+13 3.94991e+07 14368.1 GPRESSAVG: 211850 3.34269e+13 -2.73279e+08 2025.42 -4.69634e+13 7.70909e+07 -1349.08 3.72944e+13 3.94991e+07 14363.7 ENERGY: 211850 7171.4886 13136.5858 5860.4570 84.9780 -31434.3866 99999999.9999 0.0000 0.0000 8438.1407 99999999.9999 301.2818 99999999.9999 99999999.9999 302.5010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211900 3.34269e+13 -2.7328e+08 2769.45 -4.69634e+13 7.70919e+07 -783.813 3.72944e+13 3.94996e+07 13481.5 GPRESSURE: 211900 3.34269e+13 -2.7328e+08 2829.8 -4.69634e+13 7.70919e+07 -818.744 3.72944e+13 3.94996e+07 13505.7 PRESSAVG: 211900 3.34269e+13 -2.73279e+08 1785.07 -4.69634e+13 7.70916e+07 -1249.75 3.72944e+13 3.9499e+07 14137.1 GPRESSAVG: 211900 3.34269e+13 -2.73279e+08 1784.76 -4.69634e+13 7.70916e+07 -1248.77 3.72944e+13 3.9499e+07 14135.4 ENERGY: 211900 7232.7996 13164.9860 5819.8225 90.1520 -31442.9000 99999999.9999 0.0000 0.0000 8472.3768 99999999.9999 302.5042 99999999.9999 99999999.9999 302.2651 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 211950 3.34269e+13 -2.73279e+08 1951.67 -4.69634e+13 7.70913e+07 -848.581 3.72944e+13 3.94988e+07 13638.8 GPRESSURE: 211950 3.34269e+13 -2.73279e+08 1943.32 -4.69634e+13 7.70913e+07 -846.501 3.72944e+13 3.94988e+07 13638.5 PRESSAVG: 211950 3.34269e+13 -2.73279e+08 1739.75 -4.69634e+13 7.70916e+07 -1302.79 3.72944e+13 3.94991e+07 14214.9 GPRESSAVG: 211950 3.34269e+13 -2.73279e+08 1737.02 -4.69634e+13 7.70916e+07 -1302.89 3.72944e+13 3.94991e+07 14214.5 ENERGY: 211950 7187.3274 13109.5838 5848.1832 88.7402 -31442.4288 99999999.9999 0.0000 0.0000 8391.9072 99999999.9999 299.6310 99999999.9999 99999999.9999 301.4016 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212000 3.34269e+13 -2.73279e+08 1087.85 -4.69634e+13 7.70915e+07 -1801.29 3.72944e+13 3.94989e+07 14537.8 GPRESSURE: 212000 3.34269e+13 -2.73279e+08 1184.16 -4.69634e+13 7.70915e+07 -1830.85 3.72944e+13 3.94989e+07 14530.7 PRESSAVG: 212000 3.34269e+13 -2.73278e+08 2058.66 -4.69634e+13 7.70916e+07 -1307.19 3.72944e+13 3.94995e+07 14693.2 GPRESSAVG: 212000 3.34269e+13 -2.73278e+08 2059.85 -4.69634e+13 7.70916e+07 -1307.88 3.72944e+13 3.94995e+07 14684.6 TIMING: 212000 CPU: 7120.24, 0.0336836/step Wall: 7120.24, 0.0336836/step, 0.364905 hours remaining, 71934 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212000 7214.1662 12882.2602 5842.2977 97.0267 -31471.3710 99999999.9999 0.0000 0.0000 8584.7435 99999999.9999 306.5162 99999999.9999 99999999.9999 301.0751 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 WRITING COORDINATES TO DCD FILE AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 212050 3.34269e+13 -2.73278e+08 2058.62 -4.69634e+13 7.70914e+07 -1174.14 3.72944e+13 3.95006e+07 13752.8 GPRESSURE: 212050 3.34269e+13 -2.73278e+08 2019.17 -4.69634e+13 7.70914e+07 -1189.93 3.72944e+13 3.95007e+07 13730 PRESSAVG: 212050 3.34269e+13 -2.73279e+08 1822.23 -4.69634e+13 7.70918e+07 -1175.83 3.72944e+13 3.94992e+07 14325.1 GPRESSAVG: 212050 3.34269e+13 -2.73279e+08 1823.81 -4.69634e+13 7.70918e+07 -1172.8 3.72944e+13 3.94992e+07 14323 ENERGY: 212050 7202.6902 13066.2848 5812.0216 91.2473 -31468.8742 99999999.9999 0.0000 0.0000 8422.3405 99999999.9999 300.7176 99999999.9999 99999999.9999 300.2262 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212100 3.34269e+13 -2.73278e+08 1533.21 -4.69634e+13 7.70918e+07 -953.509 3.72944e+13 3.94984e+07 13964.5 GPRESSURE: 212100 3.34269e+13 -2.73278e+08 1564.31 -4.69634e+13 7.70918e+07 -977.72 3.72944e+13 3.94984e+07 14011.7 PRESSAVG: 212100 3.34269e+13 -2.73278e+08 2050.39 -4.69634e+13 7.70918e+07 -1198.5 3.72944e+13 3.94995e+07 14285.8 GPRESSAVG: 212100 3.34269e+13 -2.73278e+08 2049.91 -4.69634e+13 7.70918e+07 -1199.74 3.72944e+13 3.94995e+07 14283 ENERGY: 212100 7219.5429 13020.2290 5801.5570 99.8300 -31452.1474 99999999.9999 0.0000 0.0000 8459.3435 99999999.9999 302.0388 99999999.9999 99999999.9999 300.5229 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212150 3.34269e+13 -2.73279e+08 1911.02 -4.69634e+13 7.70902e+07 -1878.32 3.72944e+13 3.94997e+07 14266.1 GPRESSURE: 212150 3.34269e+13 -2.73279e+08 1838.56 -4.69634e+13 7.70901e+07 -1911.78 3.72944e+13 3.94997e+07 14277.8 PRESSAVG: 212150 3.34269e+13 -2.73279e+08 1669.37 -4.69634e+13 7.70913e+07 -1410.99 3.72944e+13 3.94995e+07 14051.2 GPRESSAVG: 212150 3.34269e+13 -2.73279e+08 1667.59 -4.69634e+13 7.70913e+07 -1411.09 3.72944e+13 3.94995e+07 14047.6 ENERGY: 212150 7178.6541 12989.1447 5845.2410 88.4829 -31483.9575 99999999.9999 0.0000 0.0000 8338.7154 99999999.9999 297.7318 99999999.9999 99999999.9999 298.9668 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212200 3.34269e+13 -2.73279e+08 1941.58 -4.69634e+13 7.70908e+07 -1215 3.72944e+13 3.94986e+07 14568.4 GPRESSURE: 212200 3.34269e+13 -2.73279e+08 1894.51 -4.69634e+13 7.70908e+07 -1205.7 3.72944e+13 3.94986e+07 14494.1 PRESSAVG: 212200 3.34269e+13 -2.73279e+08 2112 -4.69634e+13 7.70916e+07 -1472.81 3.72944e+13 3.94997e+07 14460.9 GPRESSAVG: 212200 3.34269e+13 -2.73279e+08 2107.03 -4.69634e+13 7.70916e+07 -1470.82 3.72944e+13 3.94997e+07 14457.8 ENERGY: 212200 7195.2044 13017.1122 5816.4682 88.7551 -31500.2259 99999999.9999 0.0000 0.0000 8357.5533 99999999.9999 298.4044 99999999.9999 99999999.9999 297.7682 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212250 3.34269e+13 -2.73279e+08 1805.99 -4.69634e+13 7.70923e+07 -873.967 3.72944e+13 3.94997e+07 14377.1 GPRESSURE: 212250 3.34269e+13 -2.73279e+08 1843.99 -4.69634e+13 7.70923e+07 -899.079 3.72944e+13 3.94997e+07 14385.3 PRESSAVG: 212250 3.34269e+13 -2.73279e+08 2010.31 -4.69634e+13 7.70918e+07 -1041.77 3.72944e+13 3.9499e+07 14189.2 GPRESSAVG: 212250 3.34269e+13 -2.73279e+08 2016.2 -4.69634e+13 7.70918e+07 -1043.66 3.72944e+13 3.9499e+07 14184.3 ENERGY: 212250 7205.0346 13060.4676 5825.4122 86.2336 -31469.2136 99999999.9999 0.0000 0.0000 8357.0629 99999999.9999 298.3869 99999999.9999 99999999.9999 298.9901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212300 3.34269e+13 -2.73279e+08 2522.55 -4.69634e+13 7.7092e+07 -1648.45 3.72944e+13 3.94999e+07 14566.3 GPRESSURE: 212300 3.34269e+13 -2.73279e+08 2530.58 -4.69634e+13 7.7092e+07 -1613.25 3.72944e+13 3.94999e+07 14549 PRESSAVG: 212300 3.34269e+13 -2.73279e+08 2127.5 -4.69634e+13 7.70916e+07 -1316.53 3.72944e+13 3.94997e+07 14224.6 GPRESSAVG: 212300 3.34269e+13 -2.73279e+08 2127.69 -4.69634e+13 7.70916e+07 -1317.53 3.72944e+13 3.94997e+07 14221.2 ENERGY: 212300 7219.5232 12988.8200 5795.7675 81.9616 -31456.6890 99999999.9999 0.0000 0.0000 8386.8042 99999999.9999 299.4488 99999999.9999 99999999.9999 298.8509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212350 3.34269e+13 -2.73279e+08 1643.79 -4.69634e+13 7.7092e+07 -1724.58 3.72944e+13 3.9499e+07 14195.5 GPRESSURE: 212350 3.34269e+13 -2.73279e+08 1704.56 -4.69634e+13 7.7092e+07 -1705.54 3.72944e+13 3.94989e+07 14230.1 PRESSAVG: 212350 3.34269e+13 -2.73279e+08 1997.19 -4.69634e+13 7.70914e+07 -1135.35 3.72944e+13 3.94996e+07 14326.8 GPRESSAVG: 212350 3.34269e+13 -2.73279e+08 1994.25 -4.69634e+13 7.70914e+07 -1129.78 3.72944e+13 3.94996e+07 14325.3 ENERGY: 212350 7204.0337 13107.5263 5813.6940 101.1215 -31432.8308 99999999.9999 0.0000 0.0000 8311.0989 99999999.9999 296.7458 99999999.9999 99999999.9999 299.2755 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7159.84 LOAD: AVG 3.01551 MAX 3.2843 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.974016 LDB: TIME 7159.85 LOAD: AVG 3.01551 MAX 3.07525 PROXIES: TOTAL 476 MAXPE 14 MAXPATCH 8 Refine 0.974016 PRESSURE: 212400 3.34269e+13 -2.73279e+08 1852.5 -4.69634e+13 7.70913e+07 -695.448 3.72944e+13 3.94993e+07 13948.9 GPRESSURE: 212400 3.34269e+13 -2.73279e+08 1899.08 -4.69634e+13 7.70913e+07 -729.787 3.72944e+13 3.94992e+07 13982.2 PRESSAVG: 212400 3.34269e+13 -2.73278e+08 1553.86 -4.69634e+13 7.70916e+07 -1391.1 3.72944e+13 3.94995e+07 14409.2 GPRESSAVG: 212400 3.34269e+13 -2.73278e+08 1550.44 -4.69634e+13 7.70916e+07 -1389.76 3.72944e+13 3.94995e+07 14403.9 ENERGY: 212400 7187.3007 13099.9600 5821.0186 90.9172 -31485.7136 99999999.9999 0.0000 0.0000 8424.0750 99999999.9999 300.7796 99999999.9999 99999999.9999 299.8536 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212450 3.34269e+13 -2.7328e+08 2606.93 -4.69634e+13 7.70913e+07 -951.323 3.72944e+13 3.94994e+07 14174 GPRESSURE: 212450 3.34269e+13 -2.7328e+08 2571.07 -4.69634e+13 7.70912e+07 -962.313 3.72944e+13 3.94993e+07 14202.9 PRESSAVG: 212450 3.34269e+13 -2.73279e+08 2133.16 -4.69634e+13 7.70916e+07 -1357.42 3.72944e+13 3.94992e+07 14122.3 GPRESSAVG: 212450 3.34269e+13 -2.73279e+08 2135.52 -4.69634e+13 7.70916e+07 -1361.5 3.72944e+13 3.94992e+07 14118.2 ENERGY: 212450 7221.5290 13173.5743 5842.3698 88.2484 -31517.5537 99999999.9999 0.0000 0.0000 8318.9519 99999999.9999 297.0262 99999999.9999 99999999.9999 300.5023 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212500 3.34269e+13 -2.73279e+08 1726.54 -4.69634e+13 7.70917e+07 -1620.38 3.72944e+13 3.95e+07 14823.5 GPRESSURE: 212500 3.34269e+13 -2.73279e+08 1715.01 -4.69634e+13 7.70917e+07 -1551.93 3.72944e+13 3.95001e+07 14831.8 PRESSAVG: 212500 3.34269e+13 -2.73279e+08 1945.63 -4.69634e+13 7.70915e+07 -1320.46 3.72944e+13 3.94995e+07 14332.3 GPRESSAVG: 212500 3.34269e+13 -2.73279e+08 1942.72 -4.69634e+13 7.70915e+07 -1319.36 3.72944e+13 3.94995e+07 14329 TIMING: 212500 CPU: 7137.27, 0.0340584/step Wall: 7137.27, 0.0340584/step, 0.364236 hours remaining, 71882 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212500 7236.9932 13002.6245 5828.3237 98.6031 -31480.9693 99999999.9999 0.0000 0.0000 8437.4107 99999999.9999 301.2557 99999999.9999 99999999.9999 299.6522 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212550 3.34269e+13 -2.73278e+08 1841.85 -4.69634e+13 7.7093e+07 -692.005 3.72944e+13 3.94992e+07 14113.8 GPRESSURE: 212550 3.34269e+13 -2.73278e+08 1848.15 -4.69634e+13 7.70931e+07 -684.388 3.72944e+13 3.94992e+07 14021 PRESSAVG: 212550 3.34269e+13 -2.73279e+08 1693.18 -4.69634e+13 7.70916e+07 -1450.52 3.72944e+13 3.94993e+07 14085.4 GPRESSAVG: 212550 3.34269e+13 -2.73279e+08 1695.33 -4.69634e+13 7.70916e+07 -1450.57 3.72944e+13 3.94993e+07 14079.8 ENERGY: 212550 7181.3562 13056.8704 5814.0814 96.0359 -31474.3425 99999999.9999 0.0000 0.0000 8379.2084 99999999.9999 299.1776 99999999.9999 99999999.9999 299.1355 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212600 3.34269e+13 -2.73278e+08 1385.91 -4.69634e+13 7.70912e+07 -1711.6 3.72944e+13 3.94993e+07 14187.8 GPRESSURE: 212600 3.34269e+13 -2.73278e+08 1387.43 -4.69634e+13 7.70911e+07 -1723.8 3.72944e+13 3.94992e+07 14211.8 PRESSAVG: 212600 3.34269e+13 -2.73278e+08 1941.84 -4.69634e+13 7.70919e+07 -1319.4 3.72944e+13 3.9499e+07 14422.5 GPRESSAVG: 212600 3.34269e+13 -2.73278e+08 1939.89 -4.69634e+13 7.70919e+07 -1322.97 3.72944e+13 3.9499e+07 14416.9 ENERGY: 212600 7188.2249 13122.4771 5859.2698 99.2791 -31481.1990 99999999.9999 0.0000 0.0000 8250.5013 99999999.9999 294.5822 99999999.9999 99999999.9999 299.1577 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212650 3.34269e+13 -2.73279e+08 1557.95 -4.69634e+13 7.70916e+07 -1651.25 3.72944e+13 3.94992e+07 14365.6 GPRESSURE: 212650 3.34269e+13 -2.73279e+08 1539.29 -4.69634e+13 7.70916e+07 -1648.28 3.72944e+13 3.94992e+07 14381.7 PRESSAVG: 212650 3.34269e+13 -2.73279e+08 1605.97 -4.69634e+13 7.70912e+07 -1365.95 3.72944e+13 3.94998e+07 14224.4 GPRESSAVG: 212650 3.34269e+13 -2.73279e+08 1607.98 -4.69634e+13 7.70912e+07 -1363.14 3.72944e+13 3.94998e+07 14229.6 ENERGY: 212650 7170.5441 13042.9913 5825.8952 94.9572 -31517.9886 99999999.9999 0.0000 0.0000 8472.4685 99999999.9999 302.5075 99999999.9999 99999999.9999 299.5222 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212700 3.34269e+13 -2.73278e+08 1255.62 -4.69634e+13 7.70909e+07 -686.446 3.72944e+13 3.94986e+07 14891.3 GPRESSURE: 212700 3.34269e+13 -2.73278e+08 1243.49 -4.69634e+13 7.70909e+07 -629.288 3.72944e+13 3.94985e+07 14815.2 PRESSAVG: 212700 3.34269e+13 -2.73279e+08 1957.44 -4.69634e+13 7.70918e+07 -1072.91 3.72944e+13 3.94999e+07 14237.4 GPRESSAVG: 212700 3.34269e+13 -2.73279e+08 1959.05 -4.69634e+13 7.70918e+07 -1073.85 3.72944e+13 3.94998e+07 14231.5 ENERGY: 212700 7249.8565 12996.1971 5883.8505 97.9542 -31502.8010 99999999.9999 0.0000 0.0000 8372.5089 99999999.9999 298.9384 99999999.9999 99999999.9999 298.3932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212750 3.34269e+13 -2.73279e+08 1446.97 -4.69634e+13 7.70911e+07 -1448.02 3.72944e+13 3.94994e+07 14070.8 GPRESSURE: 212750 3.34269e+13 -2.73279e+08 1545.39 -4.69634e+13 7.70911e+07 -1437.24 3.72944e+13 3.94994e+07 14071.7 PRESSAVG: 212750 3.34269e+13 -2.73279e+08 1831.12 -4.69634e+13 7.70914e+07 -1294.88 3.72944e+13 3.9499e+07 14562.7 GPRESSAVG: 212750 3.34269e+13 -2.73279e+08 1832.79 -4.69634e+13 7.70914e+07 -1293.56 3.72944e+13 3.9499e+07 14554.6 ENERGY: 212750 7203.9559 12885.6318 5844.7720 91.8110 -31499.0947 99999999.9999 0.0000 0.0000 8425.9621 99999999.9999 300.8470 99999999.9999 99999999.9999 298.4304 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212800 3.34269e+13 -2.73278e+08 1932.56 -4.69634e+13 7.70927e+07 -1286.44 3.72944e+13 3.94994e+07 14100.5 GPRESSURE: 212800 3.34269e+13 -2.73278e+08 1930.5 -4.69634e+13 7.70927e+07 -1233.81 3.72944e+13 3.94994e+07 14131.9 PRESSAVG: 212800 3.34269e+13 -2.73279e+08 1893.17 -4.69634e+13 7.70919e+07 -1336.25 3.72944e+13 3.94998e+07 14181.4 GPRESSAVG: 212800 3.34269e+13 -2.73279e+08 1888.58 -4.69634e+13 7.70919e+07 -1335.43 3.72944e+13 3.94998e+07 14182.7 ENERGY: 212800 7158.3085 12972.2004 5820.0151 99.1079 -31455.6781 99999999.9999 0.0000 0.0000 8340.7288 99999999.9999 297.8037 99999999.9999 99999999.9999 298.1439 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212850 3.34269e+13 -2.73279e+08 1958.91 -4.69634e+13 7.70922e+07 -1259.27 3.72944e+13 3.94994e+07 15246.3 GPRESSURE: 212850 3.34269e+13 -2.73279e+08 1887.96 -4.69634e+13 7.70922e+07 -1210.7 3.72944e+13 3.94994e+07 15244 PRESSAVG: 212850 3.34269e+13 -2.73278e+08 2038.63 -4.69634e+13 7.70915e+07 -1138.69 3.72944e+13 3.94989e+07 14496 GPRESSAVG: 212850 3.34269e+13 -2.73278e+08 2037.06 -4.69634e+13 7.70915e+07 -1142.21 3.72944e+13 3.94989e+07 14491.2 ENERGY: 212850 7226.3705 12981.0802 5855.3361 79.5610 -31482.3612 99999999.9999 0.0000 0.0000 8246.1564 99999999.9999 294.4270 99999999.9999 99999999.9999 297.4071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212900 3.34269e+13 -2.73279e+08 2010.78 -4.69634e+13 7.70923e+07 -1067.28 3.72944e+13 3.94998e+07 12589.2 GPRESSURE: 212900 3.34269e+13 -2.73279e+08 2042.24 -4.69634e+13 7.70922e+07 -1076.48 3.72944e+13 3.94998e+07 12600.5 PRESSAVG: 212900 3.34269e+13 -2.73279e+08 1732.25 -4.69634e+13 7.70911e+07 -1388.3 3.72944e+13 3.94996e+07 13927.9 GPRESSAVG: 212900 3.34269e+13 -2.73279e+08 1737.57 -4.69634e+13 7.70911e+07 -1385.9 3.72944e+13 3.94996e+07 13922.6 ENERGY: 212900 7184.6081 12869.6496 5863.8978 90.0601 -31454.7095 99999999.9999 0.0000 0.0000 8352.3407 99999999.9999 298.2183 99999999.9999 99999999.9999 296.0580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 212950 3.34269e+13 -2.73279e+08 2546.08 -4.69634e+13 7.70922e+07 -1932.99 3.72944e+13 3.95004e+07 14322.1 GPRESSURE: 212950 3.34269e+13 -2.73279e+08 2443.87 -4.69634e+13 7.70921e+07 -1878.76 3.72944e+13 3.95004e+07 14376.9 PRESSAVG: 212950 3.34269e+13 -2.73279e+08 1872.71 -4.69634e+13 7.70913e+07 -1438.82 3.72944e+13 3.94989e+07 14393.6 GPRESSAVG: 212950 3.34269e+13 -2.73279e+08 1870.02 -4.69634e+13 7.70913e+07 -1439.01 3.72944e+13 3.94989e+07 14389.7 ENERGY: 212950 7213.3346 12956.9211 5847.1228 84.5359 -31505.3262 99999999.9999 0.0000 0.0000 8380.1998 99999999.9999 299.2130 99999999.9999 99999999.9999 297.8239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213000 3.34269e+13 -2.73278e+08 1460.32 -4.69634e+13 7.70909e+07 -2184.85 3.72944e+13 3.94985e+07 14463.9 GPRESSURE: 213000 3.34269e+13 -2.73278e+08 1454.49 -4.69634e+13 7.70909e+07 -2066.01 3.72944e+13 3.94985e+07 14456.2 PRESSAVG: 213000 3.34269e+13 -2.73279e+08 1944.35 -4.69634e+13 7.70915e+07 -1597.5 3.72944e+13 3.94995e+07 14185.9 GPRESSAVG: 213000 3.34269e+13 -2.73279e+08 1941.58 -4.69634e+13 7.70915e+07 -1593.59 3.72944e+13 3.94995e+07 14179 TIMING: 213000 CPU: 7154.13, 0.033717/step Wall: 7154.13, 0.033717/step, 0.355902 hours remaining, 71877 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 213000 7190.2687 13038.1670 5809.7247 94.3943 -31453.5832 99999999.9999 0.0000 0.0000 8397.6094 99999999.9999 299.8346 99999999.9999 99999999.9999 298.2642 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 213050 3.34269e+13 -2.73279e+08 1884.47 -4.69634e+13 7.70909e+07 -1119.68 3.72944e+13 3.94999e+07 15152.8 GPRESSURE: 213050 3.34269e+13 -2.73279e+08 1917.44 -4.69634e+13 7.70909e+07 -1098.57 3.72944e+13 3.94999e+07 15201.6 PRESSAVG: 213050 3.34269e+13 -2.73279e+08 2136.89 -4.69634e+13 7.7092e+07 -1384.77 3.72944e+13 3.94995e+07 14305 GPRESSAVG: 213050 3.34269e+13 -2.73279e+08 2137.66 -4.69634e+13 7.7092e+07 -1383.16 3.72944e+13 3.94995e+07 14303.7 ENERGY: 213050 7208.9926 13029.8080 5846.0293 94.8269 -31495.4332 99999999.9999 0.0000 0.0000 8301.4659 99999999.9999 296.4018 99999999.9999 99999999.9999 297.3901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213100 3.34269e+13 -2.73278e+08 1979.19 -4.69634e+13 7.70909e+07 -450.231 3.72944e+13 3.95001e+07 14484.4 GPRESSURE: 213100 3.34269e+13 -2.73278e+08 1996.93 -4.69634e+13 7.70908e+07 -431.54 3.72944e+13 3.95002e+07 14473.8 PRESSAVG: 213100 3.34269e+13 -2.73279e+08 2088.51 -4.69634e+13 7.70915e+07 -971.381 3.72944e+13 3.94993e+07 14608.8 GPRESSAVG: 213100 3.34269e+13 -2.73279e+08 2087.87 -4.69634e+13 7.70915e+07 -968.867 3.72944e+13 3.94993e+07 14604.2 ENERGY: 213100 7180.0190 13108.1748 5793.4788 98.4527 -31475.3377 99999999.9999 0.0000 0.0000 8274.3597 99999999.9999 295.4340 99999999.9999 99999999.9999 297.8084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213150 3.34269e+13 -2.73279e+08 2149.51 -4.69634e+13 7.70914e+07 -519.577 3.72944e+13 3.94994e+07 14408.9 GPRESSURE: 213150 3.34269e+13 -2.73279e+08 2149.89 -4.69634e+13 7.70915e+07 -538.022 3.72944e+13 3.94994e+07 14392 PRESSAVG: 213150 3.34269e+13 -2.73279e+08 1872.24 -4.69634e+13 7.7092e+07 -993.506 3.72944e+13 3.94994e+07 14104 GPRESSAVG: 213150 3.34269e+13 -2.73279e+08 1871.64 -4.69634e+13 7.7092e+07 -996.976 3.72944e+13 3.94994e+07 14095.9 ENERGY: 213150 7198.1837 12980.2028 5829.2037 99.7237 -31438.9226 99999999.9999 0.0000 0.0000 8327.9669 99999999.9999 297.3481 99999999.9999 99999999.9999 297.9949 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213200 3.34269e+13 -2.73278e+08 1733.73 -4.69634e+13 7.70916e+07 -1238.99 3.72944e+13 3.9499e+07 15522.5 GPRESSURE: 213200 3.34269e+13 -2.73278e+08 1784.75 -4.69634e+13 7.70916e+07 -1237.43 3.72944e+13 3.94991e+07 15570.4 PRESSAVG: 213200 3.34269e+13 -2.73279e+08 1682.56 -4.69634e+13 7.70916e+07 -1221.93 3.72944e+13 3.94995e+07 14466.5 GPRESSAVG: 213200 3.34269e+13 -2.73279e+08 1686.54 -4.69634e+13 7.70916e+07 -1223.53 3.72944e+13 3.94995e+07 14463.6 ENERGY: 213200 7211.8275 13040.8647 5793.2448 94.9584 -31493.6099 99999999.9999 0.0000 0.0000 8342.2923 99999999.9999 297.8595 99999999.9999 99999999.9999 299.0141 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213250 3.34269e+13 -2.73279e+08 1967.07 -4.69634e+13 7.70913e+07 -1335.55 3.72944e+13 3.94984e+07 13053.4 GPRESSURE: 213250 3.34269e+13 -2.73279e+08 2002.82 -4.69634e+13 7.70913e+07 -1323.42 3.72944e+13 3.94983e+07 13120.4 PRESSAVG: 213250 3.34269e+13 -2.73279e+08 2080.54 -4.69634e+13 7.70916e+07 -1441.68 3.72944e+13 3.94991e+07 14268.9 GPRESSAVG: 213250 3.34269e+13 -2.73279e+08 2082.91 -4.69634e+13 7.70916e+07 -1436.03 3.72944e+13 3.94991e+07 14269 ENERGY: 213250 7201.7560 13029.7501 5826.1930 85.6497 -31491.3228 99999999.9999 0.0000 0.0000 8424.9694 99999999.9999 300.8115 99999999.9999 99999999.9999 299.7774 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213300 3.34269e+13 -2.73278e+08 2024.7 -4.69634e+13 7.70915e+07 -1836.38 3.72944e+13 3.94999e+07 14634.2 GPRESSURE: 213300 3.34269e+13 -2.73278e+08 2092.07 -4.69634e+13 7.70914e+07 -1869.69 3.72944e+13 3.95001e+07 14635.9 PRESSAVG: 213300 3.34269e+13 -2.73279e+08 2029.6 -4.69634e+13 7.70913e+07 -1221.77 3.72944e+13 3.94998e+07 14099.1 GPRESSAVG: 213300 3.34269e+13 -2.73279e+08 2027.51 -4.69634e+13 7.70913e+07 -1221.11 3.72944e+13 3.94998e+07 14096.4 ENERGY: 213300 7198.3632 13077.5907 5806.7080 100.8202 -31501.0568 99999999.9999 0.0000 0.0000 8356.2165 99999999.9999 298.3567 99999999.9999 99999999.9999 299.4631 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213350 3.34269e+13 -2.73279e+08 1391.24 -4.69634e+13 7.70913e+07 -1507.95 3.72944e+13 3.95e+07 14884.1 GPRESSURE: 213350 3.34269e+13 -2.73279e+08 1335.83 -4.69634e+13 7.70913e+07 -1508.42 3.72944e+13 3.95e+07 14967.7 PRESSAVG: 213350 3.34269e+13 -2.73278e+08 1682.67 -4.69634e+13 7.70917e+07 -1418.6 3.72944e+13 3.94994e+07 14312.2 GPRESSAVG: 213350 3.34269e+13 -2.73278e+08 1683.98 -4.69634e+13 7.70917e+07 -1415.62 3.72944e+13 3.94994e+07 14307.8 ENERGY: 213350 7205.7820 13115.5982 5827.2981 88.2754 -31471.1160 99999999.9999 0.0000 0.0000 8320.6430 99999999.9999 297.0866 99999999.9999 99999999.9999 299.6334 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213400 3.34269e+13 -2.73278e+08 2547.27 -4.69634e+13 7.70912e+07 -1036.12 3.72944e+13 3.94988e+07 14600.7 GPRESSURE: 213400 3.34269e+13 -2.73278e+08 2514.52 -4.69634e+13 7.70911e+07 -1068.92 3.72944e+13 3.94987e+07 14636.2 PRESSAVG: 213400 3.34269e+13 -2.73279e+08 1911.01 -4.69634e+13 7.70913e+07 -1223.77 3.72944e+13 3.94993e+07 14398.6 GPRESSAVG: 213400 3.34269e+13 -2.73279e+08 1908.37 -4.69634e+13 7.70913e+07 -1232.24 3.72944e+13 3.94993e+07 14397.4 ENERGY: 213400 7221.6130 13056.0531 5819.4364 86.9592 -31461.0092 99999999.9999 0.0000 0.0000 8367.3464 99999999.9999 298.7541 99999999.9999 99999999.9999 299.1151 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213450 3.34269e+13 -2.73279e+08 2027.8 -4.69634e+13 7.7091e+07 -2078.62 3.72944e+13 3.94994e+07 13183.8 GPRESSURE: 213450 3.34269e+13 -2.73279e+08 2003.75 -4.69634e+13 7.7091e+07 -2087.21 3.72944e+13 3.94993e+07 13170.3 PRESSAVG: 213450 3.34269e+13 -2.73279e+08 1955.45 -4.69634e+13 7.70914e+07 -1346.25 3.72944e+13 3.94996e+07 14359.3 GPRESSAVG: 213450 3.34269e+13 -2.73279e+08 1960.14 -4.69634e+13 7.70914e+07 -1343.14 3.72944e+13 3.94995e+07 14354.2 ENERGY: 213450 7210.4807 13053.0557 5812.4743 88.1622 -31465.4957 99999999.9999 0.0000 0.0000 8443.0672 99999999.9999 301.4577 99999999.9999 99999999.9999 301.5978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213500 3.34269e+13 -2.73278e+08 1832.2 -4.69634e+13 7.70911e+07 -1166.4 3.72944e+13 3.95003e+07 14297.7 GPRESSURE: 213500 3.34269e+13 -2.73278e+08 1797.91 -4.69634e+13 7.7091e+07 -1210.68 3.72944e+13 3.95004e+07 14341.1 PRESSAVG: 213500 3.34269e+13 -2.73279e+08 2074.73 -4.69634e+13 7.70913e+07 -1454.9 3.72944e+13 3.94993e+07 14135.4 GPRESSAVG: 213500 3.34269e+13 -2.73279e+08 2074.2 -4.69634e+13 7.70913e+07 -1453.32 3.72944e+13 3.94993e+07 14134.6 TIMING: 213500 CPU: 7170.97, 0.0336952/step Wall: 7170.97, 0.0336952/step, 0.350992 hours remaining, 71736 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 213500 7238.7066 13027.9930 5817.9535 94.2256 -31484.7755 99999999.9999 0.0000 0.0000 8457.1838 99999999.9999 301.9617 99999999.9999 99999999.9999 301.7509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213550 3.34269e+13 -2.73279e+08 1635.39 -4.69634e+13 7.70926e+07 -1410.53 3.72944e+13 3.95004e+07 13714.1 GPRESSURE: 213550 3.34269e+13 -2.73279e+08 1574.13 -4.69634e+13 7.70925e+07 -1414.17 3.72944e+13 3.95003e+07 13730.8 PRESSAVG: 213550 3.34269e+13 -2.73279e+08 2031.11 -4.69634e+13 7.70917e+07 -1232.44 3.72944e+13 3.94997e+07 14126.6 GPRESSAVG: 213550 3.34269e+13 -2.73279e+08 2029.78 -4.69634e+13 7.70917e+07 -1235.05 3.72944e+13 3.94997e+07 14120.9 ENERGY: 213550 7217.7601 12982.6252 5832.3556 96.6373 -31478.7957 99999999.9999 0.0000 0.0000 8381.1275 99999999.9999 299.2461 99999999.9999 99999999.9999 300.9357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213600 3.34269e+13 -2.73278e+08 2297.46 -4.69634e+13 7.70914e+07 -788.478 3.72944e+13 3.94982e+07 14538.5 GPRESSURE: 213600 3.34269e+13 -2.73278e+08 2338.01 -4.69634e+13 7.70914e+07 -797.387 3.72944e+13 3.94983e+07 14522.8 PRESSAVG: 213600 3.34269e+13 -2.73279e+08 1665.89 -4.69634e+13 7.70917e+07 -1169.61 3.72944e+13 3.94996e+07 14389.8 GPRESSAVG: 213600 3.34269e+13 -2.73279e+08 1672.3 -4.69634e+13 7.70917e+07 -1167.44 3.72944e+13 3.94996e+07 14385.3 ENERGY: 213600 7224.5646 13055.5792 5821.7792 84.6216 -31482.7792 99999999.9999 0.0000 0.0000 8337.0702 99999999.9999 297.6731 99999999.9999 99999999.9999 299.6209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213650 3.34269e+13 -2.73278e+08 2828.59 -4.69634e+13 7.7092e+07 -1415.27 3.72944e+13 3.94989e+07 14519.6 GPRESSURE: 213650 3.34269e+13 -2.73278e+08 2717.07 -4.69634e+13 7.70919e+07 -1433.54 3.72944e+13 3.94991e+07 14540.4 PRESSAVG: 213650 3.34269e+13 -2.73278e+08 1671.5 -4.69634e+13 7.70918e+07 -1309.81 3.72944e+13 3.94994e+07 14174.5 GPRESSAVG: 213650 3.34269e+13 -2.73278e+08 1668.68 -4.69634e+13 7.70918e+07 -1309.33 3.72944e+13 3.94994e+07 14174 ENERGY: 213650 7260.6865 13110.6944 5850.6947 89.7772 -31485.4075 99999999.9999 0.0000 0.0000 8290.4708 99999999.9999 296.0093 99999999.9999 99999999.9999 299.4496 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213700 3.34269e+13 -2.73279e+08 1658.61 -4.69634e+13 7.70911e+07 -814.159 3.72944e+13 3.94984e+07 14116 GPRESSURE: 213700 3.34269e+13 -2.73279e+08 1717.67 -4.69634e+13 7.70911e+07 -809.594 3.72944e+13 3.94984e+07 14099.4 PRESSAVG: 213700 3.34269e+13 -2.73278e+08 2251.07 -4.69634e+13 7.70915e+07 -1081.31 3.72944e+13 3.94992e+07 14068.7 GPRESSAVG: 213700 3.34269e+13 -2.73278e+08 2249.16 -4.69634e+13 7.70915e+07 -1082.8 3.72944e+13 3.94992e+07 14063.2 ENERGY: 213700 7215.7927 12924.3009 5798.3065 97.4171 -31472.6723 99999999.9999 0.0000 0.0000 8479.1816 99999999.9999 302.7471 99999999.9999 99999999.9999 300.1114 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213750 3.34269e+13 -2.73279e+08 1962.2 -4.69634e+13 7.70899e+07 -1049.16 3.72944e+13 3.94991e+07 13433.8 GPRESSURE: 213750 3.34269e+13 -2.73279e+08 1956.27 -4.69634e+13 7.70899e+07 -1034.04 3.72944e+13 3.94992e+07 13447.2 PRESSAVG: 213750 3.34269e+13 -2.73278e+08 1826.83 -4.69634e+13 7.70909e+07 -1430.86 3.72944e+13 3.94988e+07 14417.8 GPRESSAVG: 213750 3.34269e+13 -2.73278e+08 1830.26 -4.69634e+13 7.70909e+07 -1429.5 3.72944e+13 3.94988e+07 14420.7 ENERGY: 213750 7166.2030 12986.8581 5821.7956 94.4057 -31477.5965 99999999.9999 0.0000 0.0000 8566.0887 99999999.9999 305.8501 99999999.9999 99999999.9999 300.8645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213800 3.34269e+13 -2.73279e+08 1931.56 -4.69634e+13 7.70918e+07 -1378.73 3.72944e+13 3.9501e+07 13735.2 GPRESSURE: 213800 3.34269e+13 -2.73279e+08 1877.64 -4.69634e+13 7.70918e+07 -1390.87 3.72944e+13 3.9501e+07 13754.7 PRESSAVG: 213800 3.34269e+13 -2.73279e+08 1951.86 -4.69634e+13 7.70916e+07 -1129.72 3.72944e+13 3.94999e+07 14155.9 GPRESSAVG: 213800 3.34269e+13 -2.73279e+08 1954.27 -4.69634e+13 7.70916e+07 -1129.2 3.72944e+13 3.94999e+07 14146.6 ENERGY: 213800 7182.8869 13026.3847 5811.1734 111.2390 -31484.0284 99999999.9999 0.0000 0.0000 8372.9035 99999999.9999 298.9525 99999999.9999 99999999.9999 300.6418 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213850 3.34269e+13 -2.73278e+08 1620.63 -4.69634e+13 7.70917e+07 -2049.9 3.72944e+13 3.94999e+07 14490.6 GPRESSURE: 213850 3.34269e+13 -2.73278e+08 1566.4 -4.69634e+13 7.70917e+07 -2021.16 3.72944e+13 3.95e+07 14562.2 PRESSAVG: 213850 3.34269e+13 -2.73279e+08 1783.93 -4.69634e+13 7.70915e+07 -1194.88 3.72944e+13 3.94993e+07 14367.5 GPRESSAVG: 213850 3.34269e+13 -2.73279e+08 1783.17 -4.69634e+13 7.70915e+07 -1194.51 3.72944e+13 3.94993e+07 14367.7 ENERGY: 213850 7194.4010 13048.1557 5821.9295 85.8198 -31474.0245 99999999.9999 0.0000 0.0000 8382.3503 99999999.9999 299.2898 99999999.9999 99999999.9999 299.4532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213900 3.34269e+13 -2.73279e+08 2289.59 -4.69634e+13 7.70918e+07 -1397.04 3.72944e+13 3.94996e+07 14233.1 GPRESSURE: 213900 3.34269e+13 -2.73279e+08 2283.36 -4.69634e+13 7.70919e+07 -1408.83 3.72944e+13 3.94996e+07 14227.7 PRESSAVG: 213900 3.34269e+13 -2.73279e+08 2070.57 -4.69634e+13 7.70916e+07 -1203.99 3.72944e+13 3.94993e+07 14100 GPRESSAVG: 213900 3.34269e+13 -2.73279e+08 2071.06 -4.69634e+13 7.70916e+07 -1202.89 3.72944e+13 3.94993e+07 14096.2 ENERGY: 213900 7128.9308 12979.1338 5782.5964 86.5516 -31495.5778 99999999.9999 0.0000 0.0000 8486.3001 99999999.9999 303.0013 99999999.9999 99999999.9999 299.0916 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 213950 3.34269e+13 -2.73279e+08 1060.07 -4.69634e+13 7.70912e+07 -1220.4 3.72944e+13 3.94992e+07 14112.3 GPRESSURE: 213950 3.34269e+13 -2.73279e+08 1120.01 -4.69634e+13 7.70912e+07 -1243.96 3.72944e+13 3.94992e+07 14093.2 PRESSAVG: 213950 3.34269e+13 -2.73279e+08 1765.19 -4.69634e+13 7.70912e+07 -1372.95 3.72944e+13 3.94992e+07 14259.5 GPRESSAVG: 213950 3.34269e+13 -2.73279e+08 1766.88 -4.69634e+13 7.70912e+07 -1377.03 3.72944e+13 3.94992e+07 14255.9 ENERGY: 213950 7156.5252 13075.9227 5859.1575 85.6541 -31508.3412 99999999.9999 0.0000 0.0000 8400.2933 99999999.9999 299.9305 99999999.9999 99999999.9999 299.4783 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 214000 3.34269e+13 -2.73279e+08 1912.48 -4.69634e+13 7.70909e+07 -843.394 3.72944e+13 3.94989e+07 15166.3 GPRESSURE: 214000 3.34269e+13 -2.73279e+08 1920.77 -4.69634e+13 7.70909e+07 -885.708 3.72944e+13 3.94989e+07 15166.7 PRESSAVG: 214000 3.34269e+13 -2.73278e+08 1871.12 -4.69634e+13 7.70914e+07 -1301.51 3.72944e+13 3.94993e+07 14706.4 GPRESSAVG: 214000 3.34269e+13 -2.73278e+08 1871.03 -4.69634e+13 7.70914e+07 -1299.18 3.72944e+13 3.94993e+07 14701.2 TIMING: 214000 CPU: 7187.86, 0.0337694/step Wall: 7187.86, 0.0337694/step, 0.347075 hours remaining, 71806 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214000 7206.8720 13037.7004 5840.6026 86.3885 -31498.6339 99999999.9999 0.0000 0.0000 8398.5134 99999999.9999 299.8669 99999999.9999 99999999.9999 298.8799 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 PRESSURE: 214050 3.34269e+13 -2.73279e+08 2089.99 -4.69634e+13 7.70909e+07 -1143.4 3.72944e+13 3.94994e+07 14250 GPRESSURE: 214050 3.34269e+13 -2.73279e+08 2043.04 -4.69634e+13 7.70909e+07 -1252.11 3.72944e+13 3.94993e+07 14223.4 PRESSAVG: 214050 3.34269e+13 -2.73279e+08 2026.13 -4.69634e+13 7.70915e+07 -1148.27 3.72944e+13 3.94993e+07 14159.7 GPRESSAVG: 214050 3.34269e+13 -2.73279e+08 2023.31 -4.69634e+13 7.70914e+07 -1150.51 3.72944e+13 3.94993e+07 14161.1 ENERGY: 214050 7202.8089 13036.5404 5807.5521 97.8380 -31463.7446 99999999.9999 0.0000 0.0000 8411.1659 99999999.9999 300.3187 99999999.9999 99999999.9999 299.5025 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214100 3.34269e+13 -2.73278e+08 2585.48 -4.69634e+13 7.70919e+07 -1328.08 3.72944e+13 3.94996e+07 15138.2 GPRESSURE: 214100 3.34269e+13 -2.73278e+08 2625.48 -4.69634e+13 7.7092e+07 -1346.13 3.72944e+13 3.94995e+07 15112.6 PRESSAVG: 214100 3.34269e+13 -2.73279e+08 1816.8 -4.69634e+13 7.70913e+07 -1219.6 3.72944e+13 3.94994e+07 14051.9 GPRESSAVG: 214100 3.34269e+13 -2.73279e+08 1820.33 -4.69634e+13 7.70913e+07 -1221.91 3.72944e+13 3.94993e+07 14046.2 ENERGY: 214100 7262.0016 12996.2369 5872.8169 108.3550 -31467.7583 99999999.9999 0.0000 0.0000 8330.1799 99999999.9999 297.4271 99999999.9999 99999999.9999 299.5274 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214150 3.34269e+13 -2.73279e+08 1700.2 -4.69634e+13 7.70918e+07 -1285.08 3.72944e+13 3.95002e+07 13747.7 GPRESSURE: 214150 3.34269e+13 -2.73279e+08 1657.75 -4.69634e+13 7.70918e+07 -1253.77 3.72944e+13 3.95003e+07 13804.4 PRESSAVG: 214150 3.34269e+13 -2.73278e+08 2019.51 -4.69634e+13 7.70916e+07 -1425.66 3.72944e+13 3.94997e+07 14471.5 GPRESSAVG: 214150 3.34269e+13 -2.73278e+08 2018.55 -4.69634e+13 7.70916e+07 -1424.85 3.72944e+13 3.94997e+07 14467.4 ENERGY: 214150 7222.0174 13116.7676 5830.9073 105.8655 -31468.6433 99999999.9999 0.0000 0.0000 8278.5762 99999999.9999 295.5846 99999999.9999 99999999.9999 299.0481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214200 3.34269e+13 -2.73278e+08 2033.2 -4.69634e+13 7.70914e+07 -1455.12 3.72944e+13 3.94986e+07 13954.3 GPRESSURE: 214200 3.34269e+13 -2.73278e+08 2127.77 -4.69634e+13 7.70914e+07 -1418.44 3.72944e+13 3.94985e+07 13958.7 PRESSAVG: 214200 3.34269e+13 -2.73279e+08 1955.9 -4.69634e+13 7.70915e+07 -1150.8 3.72944e+13 3.94991e+07 14256.1 GPRESSAVG: 214200 3.34269e+13 -2.73279e+08 1950.91 -4.69634e+13 7.70915e+07 -1149.05 3.72944e+13 3.94991e+07 14257.4 ENERGY: 214200 7183.1089 13047.2200 5792.4794 92.0011 -31442.8712 99999999.9999 0.0000 0.0000 8387.6114 99999999.9999 299.4777 99999999.9999 99999999.9999 299.7257 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214250 3.34269e+13 -2.73279e+08 1648.83 -4.69634e+13 7.70918e+07 -1377.04 3.72944e+13 3.94994e+07 14494.3 GPRESSURE: 214250 3.34269e+13 -2.73279e+08 1706.43 -4.69634e+13 7.70919e+07 -1409.38 3.72944e+13 3.94994e+07 14409.7 PRESSAVG: 214250 3.34269e+13 -2.73279e+08 1920.64 -4.69634e+13 7.70914e+07 -1547.04 3.72944e+13 3.94996e+07 14619.3 GPRESSAVG: 214250 3.34269e+13 -2.73279e+08 1922.54 -4.69634e+13 7.70914e+07 -1547.07 3.72944e+13 3.94996e+07 14613.3 ENERGY: 214250 7188.4192 13021.2596 5778.2846 92.7418 -31404.1631 99999999.9999 0.0000 0.0000 8357.8298 99999999.9999 298.4143 99999999.9999 99999999.9999 298.6583 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214300 3.34269e+13 -2.73278e+08 1676.48 -4.69634e+13 7.70914e+07 -1146.34 3.72944e+13 3.95008e+07 14701.1 GPRESSURE: 214300 3.34269e+13 -2.73278e+08 1622.67 -4.69634e+13 7.70914e+07 -1198.66 3.72944e+13 3.95007e+07 14731.3 PRESSAVG: 214300 3.34269e+13 -2.73279e+08 1781.85 -4.69634e+13 7.70917e+07 -1161.88 3.72944e+13 3.94995e+07 14276.6 GPRESSAVG: 214300 3.34269e+13 -2.73279e+08 1781.5 -4.69634e+13 7.70917e+07 -1161.34 3.72944e+13 3.94995e+07 14273.4 ENERGY: 214300 7182.3866 12975.8234 5773.2026 93.1338 -31454.5516 99999999.9999 0.0000 0.0000 8354.9356 99999999.9999 298.3110 99999999.9999 99999999.9999 297.5351 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214350 3.34269e+13 -2.73279e+08 2592.18 -4.69634e+13 7.70903e+07 -1203.21 3.72944e+13 3.95004e+07 13953.5 GPRESSURE: 214350 3.34269e+13 -2.73279e+08 2544.23 -4.69634e+13 7.70903e+07 -1211.03 3.72944e+13 3.95004e+07 13996.2 PRESSAVG: 214350 3.34269e+13 -2.73279e+08 2068.29 -4.69634e+13 7.70915e+07 -1273.31 3.72944e+13 3.94989e+07 14273.2 GPRESSAVG: 214350 3.34269e+13 -2.73279e+08 2066.81 -4.69634e+13 7.70915e+07 -1273.63 3.72944e+13 3.9499e+07 14268.5 ENERGY: 214350 7185.6824 13041.5956 5810.1217 97.2159 -31481.3817 99999999.9999 0.0000 0.0000 8307.2758 99999999.9999 296.6093 99999999.9999 99999999.9999 298.2556 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214400 3.34269e+13 -2.73279e+08 1467.71 -4.69634e+13 7.70903e+07 -722.998 3.72944e+13 3.94992e+07 13999.3 GPRESSURE: 214400 3.34269e+13 -2.73279e+08 1492.8 -4.69634e+13 7.70903e+07 -722.038 3.72944e+13 3.94992e+07 13992.8 PRESSAVG: 214400 3.34269e+13 -2.73279e+08 1685.25 -4.69634e+13 7.70911e+07 -1208.87 3.72944e+13 3.94999e+07 14474.7 GPRESSAVG: 214400 3.34269e+13 -2.73279e+08 1687.52 -4.69634e+13 7.70911e+07 -1207.75 3.72944e+13 3.94999e+07 14472.5 ENERGY: 214400 7220.5355 12997.1543 5804.0616 88.9800 -31494.2494 99999999.9999 0.0000 0.0000 8395.7602 99999999.9999 299.7686 99999999.9999 99999999.9999 298.0203 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214450 3.34269e+13 -2.73279e+08 2640.25 -4.69634e+13 7.70914e+07 -1331.62 3.72944e+13 3.94986e+07 14435.5 GPRESSURE: 214450 3.34269e+13 -2.73279e+08 2640.61 -4.69634e+13 7.70915e+07 -1263.8 3.72944e+13 3.94986e+07 14429.3 PRESSAVG: 214450 3.34269e+13 -2.73279e+08 1787.25 -4.69634e+13 7.70913e+07 -1220.73 3.72944e+13 3.9499e+07 14047.2 GPRESSAVG: 214450 3.34269e+13 -2.73279e+08 1787.91 -4.69634e+13 7.70913e+07 -1217.99 3.72944e+13 3.9499e+07 14047 ENERGY: 214450 7245.1114 13067.6918 5809.3062 83.9306 -31484.3819 99999999.9999 0.0000 0.0000 8322.0331 99999999.9999 297.1362 99999999.9999 99999999.9999 297.4555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214500 3.34269e+13 -2.73279e+08 1721.75 -4.69634e+13 7.70918e+07 -719.251 3.72944e+13 3.94989e+07 14949.2 GPRESSURE: 214500 3.34269e+13 -2.73279e+08 1633.41 -4.69634e+13 7.70919e+07 -747.353 3.72944e+13 3.94988e+07 14918.2 PRESSAVG: 214500 3.34269e+13 -2.73279e+08 1903.6 -4.69634e+13 7.70917e+07 -1430.65 3.72944e+13 3.94987e+07 14434.8 GPRESSAVG: 214500 3.34269e+13 -2.73279e+08 1900.77 -4.69634e+13 7.70916e+07 -1431.27 3.72944e+13 3.94987e+07 14432 TIMING: 214500 CPU: 7204.72, 0.0337185/step Wall: 7204.72, 0.0337185/step, 0.341868 hours remaining, 71782 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214500 7168.5691 13091.7276 5817.3216 91.2765 -31447.8734 99999999.9999 0.0000 0.0000 8265.9630 99999999.9999 295.1342 99999999.9999 99999999.9999 298.0859 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214550 3.34269e+13 -2.73279e+08 2229.2 -4.69634e+13 7.70919e+07 -1727.32 3.72944e+13 3.94992e+07 14754.5 GPRESSURE: 214550 3.34269e+13 -2.73279e+08 2277.21 -4.69634e+13 7.70919e+07 -1676.04 3.72944e+13 3.94993e+07 14800.4 PRESSAVG: 214550 3.34269e+13 -2.73278e+08 2078.42 -4.69634e+13 7.70911e+07 -1035.87 3.72944e+13 3.94997e+07 14156.5 GPRESSAVG: 214550 3.34269e+13 -2.73278e+08 2077.74 -4.69634e+13 7.70911e+07 -1039.42 3.72944e+13 3.94997e+07 14149.4 ENERGY: 214550 7211.2551 13073.4640 5855.1074 90.0408 -31483.9906 99999999.9999 0.0000 0.0000 8301.2464 99999999.9999 296.3940 99999999.9999 99999999.9999 298.0828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214600 3.34269e+13 -2.73278e+08 1941.15 -4.69634e+13 7.70914e+07 -1167.88 3.72944e+13 3.94988e+07 14403 GPRESSURE: 214600 3.34269e+13 -2.73278e+08 2016.6 -4.69634e+13 7.70914e+07 -1183.96 3.72944e+13 3.94988e+07 14343 PRESSAVG: 214600 3.34269e+13 -2.73279e+08 1596.51 -4.69634e+13 7.70917e+07 -1193.09 3.72944e+13 3.94993e+07 13956.7 GPRESSAVG: 214600 3.34269e+13 -2.73279e+08 1599.32 -4.69634e+13 7.70917e+07 -1189.12 3.72944e+13 3.94993e+07 13956.9 ENERGY: 214600 7286.1635 13014.0355 5787.2992 91.8823 -31463.5872 99999999.9999 0.0000 0.0000 8335.4637 99999999.9999 297.6157 99999999.9999 99999999.9999 298.8734 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214650 3.34269e+13 -2.73279e+08 1803.56 -4.69634e+13 7.7092e+07 -1442.81 3.72944e+13 3.94992e+07 14835.4 GPRESSURE: 214650 3.34269e+13 -2.73279e+08 1788 -4.69634e+13 7.7092e+07 -1483.21 3.72944e+13 3.94991e+07 14805.4 PRESSAVG: 214650 3.34269e+13 -2.73279e+08 1910.34 -4.69634e+13 7.70917e+07 -1153.55 3.72944e+13 3.94993e+07 14607.3 GPRESSAVG: 214650 3.34269e+13 -2.73279e+08 1907.17 -4.69634e+13 7.70917e+07 -1153.08 3.72944e+13 3.94993e+07 14598.1 ENERGY: 214650 7201.2286 13040.2638 5772.0181 93.0755 -31437.0535 99999999.9999 0.0000 0.0000 8377.9490 99999999.9999 299.1327 99999999.9999 99999999.9999 300.6901 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214700 3.34269e+13 -2.73278e+08 1990.94 -4.69634e+13 7.70913e+07 -702.193 3.72944e+13 3.94998e+07 13826.3 GPRESSURE: 214700 3.34269e+13 -2.73278e+08 2023.18 -4.69634e+13 7.70912e+07 -731.555 3.72944e+13 3.94998e+07 13948.7 PRESSAVG: 214700 3.34269e+13 -2.73278e+08 1988.91 -4.69634e+13 7.7092e+07 -1285.16 3.72944e+13 3.94997e+07 14104.1 GPRESSAVG: 214700 3.34269e+13 -2.73278e+08 1986.95 -4.69634e+13 7.7092e+07 -1287.16 3.72944e+13 3.94997e+07 14110.2 ENERGY: 214700 7122.5505 13102.4817 5806.3914 89.5996 -31485.4351 99999999.9999 0.0000 0.0000 8308.2126 99999999.9999 296.6427 99999999.9999 99999999.9999 298.8755 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214750 3.34269e+13 -2.73279e+08 1692.43 -4.69634e+13 7.70904e+07 -1020.93 3.72944e+13 3.94993e+07 13028.7 GPRESSURE: 214750 3.34269e+13 -2.73279e+08 1621.22 -4.69634e+13 7.70903e+07 -953.167 3.72944e+13 3.94994e+07 13005.4 PRESSAVG: 214750 3.34269e+13 -2.73279e+08 1733.33 -4.69634e+13 7.70913e+07 -1169.66 3.72944e+13 3.94988e+07 14310.3 GPRESSAVG: 214750 3.34269e+13 -2.73279e+08 1737.86 -4.69634e+13 7.70913e+07 -1167.67 3.72944e+13 3.94988e+07 14306.5 ENERGY: 214750 7191.8754 13030.0134 5838.0737 90.0416 -31422.2262 99999999.9999 0.0000 0.0000 8388.7338 99999999.9999 299.5177 99999999.9999 99999999.9999 299.6351 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214800 3.34269e+13 -2.73279e+08 1470.7 -4.69634e+13 7.70918e+07 -1418.15 3.72944e+13 3.95001e+07 13678.2 GPRESSURE: 214800 3.34269e+13 -2.73279e+08 1462.28 -4.69634e+13 7.70918e+07 -1446.8 3.72944e+13 3.95001e+07 13708.5 PRESSAVG: 214800 3.34269e+13 -2.73279e+08 1776.1 -4.69634e+13 7.70914e+07 -1279.57 3.72944e+13 3.94998e+07 14030 GPRESSAVG: 214800 3.34269e+13 -2.73279e+08 1767.56 -4.69634e+13 7.70914e+07 -1283 3.72944e+13 3.94998e+07 14025.1 ENERGY: 214800 7218.8560 13061.2402 5792.4159 98.5351 -31451.7280 99999999.9999 0.0000 0.0000 8420.5115 99999999.9999 300.6523 99999999.9999 99999999.9999 300.3766 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214850 3.34269e+13 -2.73278e+08 1156.49 -4.69634e+13 7.70914e+07 -1444.58 3.72944e+13 3.95006e+07 14297.2 GPRESSURE: 214850 3.34269e+13 -2.73278e+08 1130.12 -4.69634e+13 7.70915e+07 -1473.65 3.72944e+13 3.95007e+07 14347.8 PRESSAVG: 214850 3.34269e+13 -2.73279e+08 1996.67 -4.69634e+13 7.70914e+07 -1057.06 3.72944e+13 3.94995e+07 14320.7 GPRESSAVG: 214850 3.34269e+13 -2.73279e+08 1998.97 -4.69634e+13 7.70914e+07 -1050.19 3.72944e+13 3.94995e+07 14319.6 ENERGY: 214850 7191.3541 13141.3895 5786.0160 100.4700 -31469.5999 99999999.9999 0.0000 0.0000 8396.2732 99999999.9999 299.7869 99999999.9999 99999999.9999 299.9695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214900 3.34269e+13 -2.73278e+08 1975.56 -4.69634e+13 7.70921e+07 -1516.2 3.72944e+13 3.94991e+07 14059.5 GPRESSURE: 214900 3.34269e+13 -2.73278e+08 2001.02 -4.69634e+13 7.70922e+07 -1503.3 3.72944e+13 3.94992e+07 14037.4 PRESSAVG: 214900 3.34269e+13 -2.73278e+08 1722.28 -4.69634e+13 7.70919e+07 -1085.94 3.72944e+13 3.94996e+07 14277.6 GPRESSAVG: 214900 3.34269e+13 -2.73278e+08 1726.8 -4.69634e+13 7.70919e+07 -1091.62 3.72944e+13 3.94996e+07 14274.9 ENERGY: 214900 7235.4856 13082.0699 5801.2775 100.7215 -31471.4101 99999999.9999 0.0000 0.0000 8344.6741 99999999.9999 297.9446 99999999.9999 99999999.9999 301.1702 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 214950 3.34269e+13 -2.73278e+08 1911.32 -4.69634e+13 7.70919e+07 -1298.19 3.72944e+13 3.94996e+07 14368.1 GPRESSURE: 214950 3.34269e+13 -2.73278e+08 1836.81 -4.69634e+13 7.70919e+07 -1278.35 3.72944e+13 3.94995e+07 14333 PRESSAVG: 214950 3.34269e+13 -2.73279e+08 2107.22 -4.69634e+13 7.70915e+07 -1473.6 3.72944e+13 3.94992e+07 14125.5 GPRESSAVG: 214950 3.34269e+13 -2.73279e+08 2103.72 -4.69634e+13 7.70915e+07 -1469.39 3.72944e+13 3.94992e+07 14119.2 ENERGY: 214950 7233.9522 13052.9353 5839.4129 82.6089 -31503.2412 99999999.9999 0.0000 0.0000 8478.4274 99999999.9999 302.7202 99999999.9999 99999999.9999 301.5255 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215000 3.34269e+13 -2.73278e+08 1901 -4.69634e+13 7.70902e+07 -910.135 3.72944e+13 3.94995e+07 13683.9 GPRESSURE: 215000 3.34269e+13 -2.73278e+08 1953.56 -4.69634e+13 7.70902e+07 -888.949 3.72944e+13 3.94994e+07 13748.7 PRESSAVG: 215000 3.34269e+13 -2.73279e+08 1768.62 -4.69634e+13 7.70914e+07 -1544.19 3.72944e+13 3.94993e+07 14345.2 GPRESSAVG: 215000 3.34269e+13 -2.73279e+08 1769.9 -4.69634e+13 7.70914e+07 -1550.97 3.72944e+13 3.94993e+07 14344.6 TIMING: 215000 CPU: 7221.6, 0.0337541/step Wall: 7221.6, 0.0337541/step, 0.337541 hours remaining, 71947 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 215000 7159.2174 13055.1512 5817.8151 79.2621 -31487.1694 99999999.9999 0.0000 0.0000 8392.8719 99999999.9999 299.6655 99999999.9999 99999999.9999 301.1925 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 PRESSURE: 215050 3.34269e+13 -2.73279e+08 1495.39 -4.69634e+13 7.70903e+07 -1035.2 3.72944e+13 3.94986e+07 12707.7 GPRESSURE: 215050 3.34269e+13 -2.73279e+08 1505.07 -4.69634e+13 7.70902e+07 -993.999 3.72944e+13 3.94986e+07 12801.3 PRESSAVG: 215050 3.34269e+13 -2.73279e+08 2055.81 -4.69634e+13 7.7091e+07 -1381.54 3.72944e+13 3.94992e+07 14350.9 GPRESSAVG: 215050 3.34269e+13 -2.73279e+08 2053.93 -4.69634e+13 7.7091e+07 -1381.23 3.72944e+13 3.94992e+07 14348.4 ENERGY: 215050 7150.6857 13084.6737 5794.6087 90.8199 -31506.5496 99999999.9999 0.0000 0.0000 8424.0852 99999999.9999 300.7799 99999999.9999 99999999.9999 300.6114 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215100 3.34269e+13 -2.73279e+08 2075.16 -4.69634e+13 7.70903e+07 -1358.66 3.72944e+13 3.94997e+07 14785 GPRESSURE: 215100 3.34269e+13 -2.73279e+08 2094.03 -4.69634e+13 7.70903e+07 -1398.75 3.72944e+13 3.94998e+07 14824.9 PRESSAVG: 215100 3.34269e+13 -2.73279e+08 1904.19 -4.69634e+13 7.70915e+07 -1387.09 3.72944e+13 3.94994e+07 14093.4 GPRESSAVG: 215100 3.34269e+13 -2.73279e+08 1908.67 -4.69634e+13 7.70915e+07 -1384.44 3.72944e+13 3.94994e+07 14092 ENERGY: 215100 7224.0697 13119.2897 5805.2519 79.5118 -31481.3954 99999999.9999 0.0000 0.0000 8369.0868 99999999.9999 298.8162 99999999.9999 99999999.9999 301.1703 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215150 3.34269e+13 -2.73278e+08 2829.8 -4.69634e+13 7.70909e+07 -1222.69 3.72944e+13 3.94998e+07 14828.6 GPRESSURE: 215150 3.34269e+13 -2.73278e+08 2788.16 -4.69634e+13 7.7091e+07 -1155.52 3.72944e+13 3.94998e+07 14804 PRESSAVG: 215150 3.34269e+13 -2.73278e+08 2452.87 -4.69634e+13 7.70916e+07 -1351.59 3.72944e+13 3.94994e+07 14604 GPRESSAVG: 215150 3.34269e+13 -2.73278e+08 2448.28 -4.69634e+13 7.70916e+07 -1350.74 3.72944e+13 3.94994e+07 14600.7 ENERGY: 215150 7168.2461 13027.5041 5829.0938 89.2504 -31477.8396 99999999.9999 0.0000 0.0000 8477.6900 99999999.9999 302.6939 99999999.9999 99999999.9999 300.0894 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215200 3.34269e+13 -2.73278e+08 1722.29 -4.69634e+13 7.7092e+07 -1459.71 3.72944e+13 3.95003e+07 14463.9 GPRESSURE: 215200 3.34269e+13 -2.73278e+08 1752.32 -4.69634e+13 7.7092e+07 -1437.17 3.72944e+13 3.95004e+07 14535.2 PRESSAVG: 215200 3.34269e+13 -2.73278e+08 1861.96 -4.69634e+13 7.70917e+07 -1205.27 3.72944e+13 3.94996e+07 14500.7 GPRESSAVG: 215200 3.34269e+13 -2.73278e+08 1862.3 -4.69634e+13 7.70917e+07 -1202.93 3.72944e+13 3.94996e+07 14497.2 ENERGY: 215200 7213.8604 13062.3700 5792.5116 90.2930 -31465.2065 99999999.9999 0.0000 0.0000 8315.6722 99999999.9999 296.9091 99999999.9999 99999999.9999 299.1730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215250 3.34269e+13 -2.73279e+08 1440.55 -4.69634e+13 7.70925e+07 -1444.07 3.72944e+13 3.95002e+07 14225.7 GPRESSURE: 215250 3.34269e+13 -2.73279e+08 1498.4 -4.69634e+13 7.70925e+07 -1449.81 3.72944e+13 3.95001e+07 14220.8 PRESSAVG: 215250 3.34269e+13 -2.73279e+08 1690.22 -4.69634e+13 7.70915e+07 -1573.63 3.72944e+13 3.94992e+07 14542.1 GPRESSAVG: 215250 3.34269e+13 -2.73279e+08 1693.36 -4.69634e+13 7.70915e+07 -1577.34 3.72944e+13 3.94992e+07 14540.8 ENERGY: 215250 7202.2266 13118.4249 5815.4757 93.0601 -31450.5645 99999999.9999 0.0000 0.0000 8278.6534 99999999.9999 295.5873 99999999.9999 99999999.9999 298.1313 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215300 3.34269e+13 -2.73279e+08 2950.26 -4.69634e+13 7.70919e+07 -1714.91 3.72944e+13 3.94986e+07 14733.2 GPRESSURE: 215300 3.34269e+13 -2.73279e+08 3002.46 -4.69634e+13 7.70919e+07 -1751.65 3.72944e+13 3.94985e+07 14759.1 PRESSAVG: 215300 3.34269e+13 -2.73279e+08 1910.21 -4.69634e+13 7.70913e+07 -1381 3.72944e+13 3.94991e+07 14140.5 GPRESSAVG: 215300 3.34269e+13 -2.73279e+08 1908.35 -4.69634e+13 7.70913e+07 -1380.67 3.72944e+13 3.94991e+07 14132.3 ENERGY: 215300 7179.8140 13017.7338 5756.0861 95.2438 -31486.9112 99999999.9999 0.0000 0.0000 8353.6558 99999999.9999 298.2653 99999999.9999 99999999.9999 298.5086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215350 3.34269e+13 -2.73279e+08 2498.92 -4.69634e+13 7.70913e+07 -1612.66 3.72944e+13 3.95001e+07 13385 GPRESSURE: 215350 3.34269e+13 -2.73279e+08 2477.03 -4.69634e+13 7.70912e+07 -1576.77 3.72944e+13 3.95001e+07 13419.5 PRESSAVG: 215350 3.34269e+13 -2.73279e+08 2102.31 -4.69634e+13 7.70915e+07 -1171.9 3.72944e+13 3.94997e+07 13913.9 GPRESSAVG: 215350 3.34269e+13 -2.73279e+08 2099.96 -4.69634e+13 7.70915e+07 -1174.28 3.72944e+13 3.94997e+07 13914.8 ENERGY: 215350 7220.2881 13088.5945 5835.2360 94.0040 -31506.0494 99999999.9999 0.0000 0.0000 8313.0275 99999999.9999 296.8147 99999999.9999 99999999.9999 297.5605 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215400 3.34269e+13 -2.73278e+08 2049.75 -4.69634e+13 7.70912e+07 -894.462 3.72944e+13 3.94996e+07 14704.8 GPRESSURE: 215400 3.34269e+13 -2.73279e+08 2093.02 -4.69634e+13 7.70913e+07 -865.902 3.72944e+13 3.94996e+07 14667.6 PRESSAVG: 215400 3.34269e+13 -2.73279e+08 1959.27 -4.69634e+13 7.70914e+07 -1182.29 3.72944e+13 3.94995e+07 14452 GPRESSAVG: 215400 3.34269e+13 -2.73279e+08 1960.86 -4.69634e+13 7.70914e+07 -1178.62 3.72944e+13 3.94995e+07 14448.5 ENERGY: 215400 7210.0814 13023.6555 5845.4168 95.8616 -31456.0300 99999999.9999 0.0000 0.0000 8294.7988 99999999.9999 296.1638 99999999.9999 99999999.9999 297.6324 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215450 3.34269e+13 -2.73279e+08 1549.17 -4.69634e+13 7.70915e+07 -278.1 3.72944e+13 3.94998e+07 14820.5 GPRESSURE: 215450 3.34269e+13 -2.73279e+08 1501.41 -4.69634e+13 7.70915e+07 -261.051 3.72944e+13 3.94998e+07 14849.2 PRESSAVG: 215450 3.34269e+13 -2.73279e+08 1746.5 -4.69634e+13 7.70921e+07 -806.281 3.72944e+13 3.94998e+07 14313.1 GPRESSAVG: 215450 3.34269e+13 -2.73279e+08 1743.65 -4.69634e+13 7.70921e+07 -810.548 3.72944e+13 3.94997e+07 14308 ENERGY: 215450 7238.6396 12935.9334 5811.9612 94.4314 -31491.9768 99999999.9999 0.0000 0.0000 8366.1028 99999999.9999 298.7097 99999999.9999 99999999.9999 297.9653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215500 3.34269e+13 -2.73278e+08 2387.29 -4.69634e+13 7.70923e+07 -1579.07 3.72944e+13 3.94984e+07 14044.7 GPRESSURE: 215500 3.34269e+13 -2.73278e+08 2441.4 -4.69634e+13 7.70922e+07 -1612.24 3.72944e+13 3.94984e+07 14070.2 PRESSAVG: 215500 3.34269e+13 -2.73279e+08 1820.9 -4.69634e+13 7.70914e+07 -1378.13 3.72944e+13 3.94995e+07 14177.6 GPRESSAVG: 215500 3.34269e+13 -2.73279e+08 1825.15 -4.69634e+13 7.70914e+07 -1377.95 3.72944e+13 3.94995e+07 14177.5 TIMING: 215500 CPU: 7238.49, 0.0337957/step Wall: 7238.49, 0.0337957/step, 0.333264 hours remaining, 71743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 215500 7175.1714 12941.7539 5816.2894 98.7569 -31468.6296 99999999.9999 0.0000 0.0000 8294.6669 99999999.9999 296.1591 99999999.9999 99999999.9999 296.8327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215550 3.34269e+13 -2.7328e+08 921.749 -4.69634e+13 7.70915e+07 -1309.22 3.72944e+13 3.95e+07 14072.3 GPRESSURE: 215550 3.34269e+13 -2.7328e+08 909.74 -4.69634e+13 7.70915e+07 -1317.96 3.72944e+13 3.94999e+07 14110.8 PRESSAVG: 215550 3.34269e+13 -2.73279e+08 1880.22 -4.69634e+13 7.70916e+07 -1581.83 3.72944e+13 3.94987e+07 14190.9 GPRESSAVG: 215550 3.34269e+13 -2.73279e+08 1875.46 -4.69634e+13 7.70916e+07 -1578.61 3.72944e+13 3.94987e+07 14189 ENERGY: 215550 7175.1864 13021.9504 5777.4540 107.0922 -31477.5931 99999999.9999 0.0000 0.0000 8340.6996 99999999.9999 297.8027 99999999.9999 99999999.9999 296.0423 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215600 3.34269e+13 -2.73278e+08 1077.68 -4.69634e+13 7.70901e+07 -928.62 3.72944e+13 3.95002e+07 13057.4 GPRESSURE: 215600 3.34269e+13 -2.73278e+08 1064.61 -4.69634e+13 7.70901e+07 -994.974 3.72944e+13 3.95002e+07 13129.9 PRESSAVG: 215600 3.34269e+13 -2.73279e+08 1854.89 -4.69634e+13 7.70915e+07 -1198.73 3.72944e+13 3.94998e+07 14536.6 GPRESSAVG: 215600 3.34269e+13 -2.73279e+08 1854.69 -4.69634e+13 7.70915e+07 -1200.27 3.72944e+13 3.94998e+07 14533.7 ENERGY: 215600 7191.3207 13014.5909 5818.7466 102.4098 -31488.8144 99999999.9999 0.0000 0.0000 8266.6201 99999999.9999 295.1577 99999999.9999 99999999.9999 296.4332 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215650 3.34269e+13 -2.73279e+08 2642.58 -4.69634e+13 7.70909e+07 -1378.89 3.72944e+13 3.94987e+07 13924.3 GPRESSURE: 215650 3.34269e+13 -2.73279e+08 2568.62 -4.69634e+13 7.70909e+07 -1356.99 3.72944e+13 3.94987e+07 13923.9 PRESSAVG: 215650 3.34269e+13 -2.73279e+08 1874.59 -4.69634e+13 7.70913e+07 -1036.17 3.72944e+13 3.94997e+07 14332.4 GPRESSAVG: 215650 3.34269e+13 -2.73279e+08 1879.86 -4.69634e+13 7.70913e+07 -1039.75 3.72944e+13 3.94997e+07 14325.7 ENERGY: 215650 7196.5469 13001.2388 5852.0123 90.7575 -31469.7198 99999999.9999 0.0000 0.0000 8299.8964 99999999.9999 296.3458 99999999.9999 99999999.9999 297.6054 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215700 3.34269e+13 -2.73279e+08 2310.53 -4.69634e+13 7.7092e+07 -1868 3.72944e+13 3.94998e+07 14958.2 GPRESSURE: 215700 3.34269e+13 -2.73279e+08 2322.92 -4.69634e+13 7.7092e+07 -1878.11 3.72944e+13 3.94999e+07 14991.3 PRESSAVG: 215700 3.34269e+13 -2.73278e+08 2043.32 -4.69634e+13 7.70916e+07 -1328.62 3.72944e+13 3.94989e+07 14356.3 GPRESSAVG: 215700 3.34269e+13 -2.73278e+08 2035.32 -4.69634e+13 7.70916e+07 -1327.78 3.72944e+13 3.94989e+07 14353.2 ENERGY: 215700 7155.3612 13079.8196 5836.5080 91.8058 -31434.8272 99999999.9999 0.0000 0.0000 8288.3486 99999999.9999 295.9335 99999999.9999 99999999.9999 297.9040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215750 3.34269e+13 -2.73279e+08 2364.86 -4.69634e+13 7.7091e+07 -1234.95 3.72944e+13 3.94983e+07 15828.9 GPRESSURE: 215750 3.34269e+13 -2.73279e+08 2328.01 -4.69634e+13 7.7091e+07 -1267.12 3.72944e+13 3.94982e+07 15855.9 PRESSAVG: 215750 3.34269e+13 -2.73279e+08 2014.58 -4.69634e+13 7.70911e+07 -1193.38 3.72944e+13 3.94997e+07 14376.5 GPRESSAVG: 215750 3.34269e+13 -2.73279e+08 2021.58 -4.69634e+13 7.70911e+07 -1192.43 3.72944e+13 3.94997e+07 14375.6 ENERGY: 215750 7207.9063 13015.0389 5854.8148 100.8548 -31492.0105 99999999.9999 0.0000 0.0000 8468.8119 99999999.9999 302.3769 99999999.9999 99999999.9999 299.6843 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215800 3.34269e+13 -2.73279e+08 1579.36 -4.69634e+13 7.70925e+07 -1787.73 3.72944e+13 3.94991e+07 14578.6 GPRESSURE: 215800 3.34269e+13 -2.73279e+08 1538.04 -4.69634e+13 7.70924e+07 -1854.41 3.72944e+13 3.94991e+07 14574 PRESSAVG: 215800 3.34269e+13 -2.73279e+08 1875.84 -4.69634e+13 7.70916e+07 -1303.58 3.72944e+13 3.94996e+07 14254.6 GPRESSAVG: 215800 3.34269e+13 -2.73279e+08 1872.66 -4.69634e+13 7.70916e+07 -1304.48 3.72944e+13 3.94996e+07 14256.7 ENERGY: 215800 7244.2164 13067.2825 5844.0263 97.8757 -31468.1895 99999999.9999 0.0000 0.0000 8376.9076 99999999.9999 299.0955 99999999.9999 99999999.9999 301.4268 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215850 3.34269e+13 -2.73278e+08 1472.52 -4.69634e+13 7.70915e+07 -1565.14 3.72944e+13 3.9499e+07 15040.3 GPRESSURE: 215850 3.34269e+13 -2.73278e+08 1521.98 -4.69634e+13 7.70915e+07 -1495 3.72944e+13 3.9499e+07 15021.5 PRESSAVG: 215850 3.34269e+13 -2.73279e+08 1689.63 -4.69634e+13 7.70918e+07 -1360.47 3.72944e+13 3.94999e+07 14440.4 GPRESSAVG: 215850 3.34269e+13 -2.73279e+08 1686.62 -4.69634e+13 7.70918e+07 -1358.73 3.72944e+13 3.94999e+07 14434.4 ENERGY: 215850 7195.5969 13076.0528 5792.9882 89.8829 -31449.1135 99999999.9999 0.0000 0.0000 8390.9654 99999999.9999 299.5974 99999999.9999 99999999.9999 301.0373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215900 3.34269e+13 -2.73279e+08 2366.92 -4.69634e+13 7.70924e+07 -1530.96 3.72944e+13 3.94996e+07 14413.2 GPRESSURE: 215900 3.34269e+13 -2.73279e+08 2349.45 -4.69634e+13 7.70924e+07 -1493.53 3.72944e+13 3.94996e+07 14394.6 PRESSAVG: 215900 3.34269e+13 -2.73279e+08 1700.01 -4.69634e+13 7.70917e+07 -1209.41 3.72944e+13 3.94994e+07 14378.9 GPRESSAVG: 215900 3.34269e+13 -2.73279e+08 1697.58 -4.69634e+13 7.70917e+07 -1202.78 3.72944e+13 3.94994e+07 14375.9 ENERGY: 215900 7215.2303 13022.2894 5838.4424 85.3023 -31479.4577 99999999.9999 0.0000 0.0000 8430.5585 99999999.9999 301.0111 99999999.9999 99999999.9999 300.5134 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 215950 3.34269e+13 -2.73278e+08 2076.45 -4.69634e+13 7.70911e+07 -1616.98 3.72944e+13 3.94989e+07 14535.8 GPRESSURE: 215950 3.34269e+13 -2.73278e+08 2152.09 -4.69634e+13 7.70911e+07 -1582.39 3.72944e+13 3.94989e+07 14535.1 PRESSAVG: 215950 3.34269e+13 -2.73279e+08 1892.07 -4.69634e+13 7.70916e+07 -1328.54 3.72944e+13 3.94993e+07 14154.1 GPRESSAVG: 215950 3.34269e+13 -2.73279e+08 1899.02 -4.69634e+13 7.70916e+07 -1329.76 3.72944e+13 3.94993e+07 14150.9 ENERGY: 215950 7166.3154 13087.7686 5789.6032 86.6660 -31459.6160 99999999.9999 0.0000 0.0000 8413.5951 99999999.9999 300.4054 99999999.9999 99999999.9999 300.7826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216000 3.34269e+13 -2.73279e+08 2299.3 -4.69634e+13 7.70915e+07 -1306.02 3.72944e+13 3.95002e+07 14260 GPRESSURE: 216000 3.34269e+13 -2.73279e+08 2321.33 -4.69634e+13 7.70915e+07 -1250.03 3.72944e+13 3.95001e+07 14228.5 PRESSAVG: 216000 3.34269e+13 -2.73279e+08 1852.09 -4.69634e+13 7.70913e+07 -1259.72 3.72944e+13 3.94995e+07 14248.6 GPRESSAVG: 216000 3.34269e+13 -2.73279e+08 1848.61 -4.69634e+13 7.70913e+07 -1262.65 3.72944e+13 3.94995e+07 14244.3 TIMING: 216000 CPU: 7255.37, 0.0337598/step Wall: 7255.37, 0.0337598/step, 0.32822 hours remaining, 71992 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216000 7131.0610 13208.4974 5810.6665 94.7187 -31484.3630 99999999.9999 0.0000 0.0000 8325.3142 99999999.9999 297.2533 99999999.9999 99999999.9999 301.1219 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 PRESSURE: 216050 3.34269e+13 -2.73278e+08 1757.96 -4.69634e+13 7.7092e+07 -631.552 3.72944e+13 3.9498e+07 14326.3 GPRESSURE: 216050 3.34269e+13 -2.73278e+08 1751.46 -4.69634e+13 7.70919e+07 -612.096 3.72944e+13 3.9498e+07 14384.8 PRESSAVG: 216050 3.34269e+13 -2.73278e+08 1848.33 -4.69634e+13 7.70916e+07 -974.645 3.72944e+13 3.94989e+07 14160.3 GPRESSAVG: 216050 3.34269e+13 -2.73278e+08 1853.9 -4.69634e+13 7.70916e+07 -973.296 3.72944e+13 3.94989e+07 14157.2 ENERGY: 216050 7175.7829 12994.9575 5808.8960 100.0643 -31472.7110 99999999.9999 0.0000 0.0000 8449.5740 99999999.9999 301.6900 99999999.9999 99999999.9999 300.1241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216100 3.34269e+13 -2.73279e+08 1438.58 -4.69634e+13 7.70929e+07 -1617.93 3.72944e+13 3.94983e+07 14191.2 GPRESSURE: 216100 3.34269e+13 -2.73279e+08 1494.15 -4.69634e+13 7.70929e+07 -1572.01 3.72944e+13 3.94984e+07 14093.4 PRESSAVG: 216100 3.34269e+13 -2.73278e+08 2016.18 -4.69634e+13 7.70914e+07 -1325.09 3.72944e+13 3.94993e+07 14051.1 GPRESSAVG: 216100 3.34269e+13 -2.73278e+08 2014.76 -4.69634e+13 7.70914e+07 -1325.98 3.72944e+13 3.94993e+07 14047.7 ENERGY: 216100 7183.8071 13009.9232 5782.1609 83.9369 -31471.8579 99999999.9999 0.0000 0.0000 8515.1849 99999999.9999 304.0326 99999999.9999 99999999.9999 301.5167 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216150 3.34269e+13 -2.73279e+08 1825.01 -4.69634e+13 7.70913e+07 -1156.42 3.72944e+13 3.94974e+07 13499 GPRESSURE: 216150 3.34269e+13 -2.73279e+08 1827.25 -4.69634e+13 7.70913e+07 -1098.34 3.72944e+13 3.94974e+07 13499.8 PRESSAVG: 216150 3.34269e+13 -2.73279e+08 1806.3 -4.69634e+13 7.70916e+07 -1152.52 3.72944e+13 3.9499e+07 14296.9 GPRESSAVG: 216150 3.34269e+13 -2.73279e+08 1806.13 -4.69634e+13 7.70916e+07 -1146.41 3.72944e+13 3.9499e+07 14289.9 ENERGY: 216150 7241.1089 13083.3056 5783.1546 99.4921 -31459.2634 99999999.9999 0.0000 0.0000 8383.3144 99999999.9999 299.3242 99999999.9999 99999999.9999 299.5418 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216200 3.34269e+13 -2.73278e+08 1959.63 -4.69634e+13 7.70917e+07 -1268.67 3.72944e+13 3.95004e+07 15085.4 GPRESSURE: 216200 3.34269e+13 -2.73279e+08 1943.58 -4.69634e+13 7.70916e+07 -1259.22 3.72944e+13 3.95004e+07 15062.3 PRESSAVG: 216200 3.34269e+13 -2.73278e+08 2068.77 -4.69634e+13 7.70916e+07 -1219.58 3.72944e+13 3.94991e+07 14220.8 GPRESSAVG: 216200 3.34269e+13 -2.73278e+08 2068.25 -4.69634e+13 7.70915e+07 -1215.58 3.72944e+13 3.94991e+07 14221.9 ENERGY: 216200 7216.6733 13040.2928 5779.4579 86.3723 -31483.9062 99999999.9999 0.0000 0.0000 8300.4773 99999999.9999 296.3666 99999999.9999 99999999.9999 299.8030 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216250 3.34269e+13 -2.73279e+08 1928.04 -4.69634e+13 7.70917e+07 -831.046 3.72944e+13 3.95005e+07 15816.9 GPRESSURE: 216250 3.34269e+13 -2.73279e+08 1987.18 -4.69634e+13 7.70917e+07 -800.994 3.72944e+13 3.95005e+07 15752.2 PRESSAVG: 216250 3.34269e+13 -2.73279e+08 1847.4 -4.69634e+13 7.70917e+07 -1150.82 3.72944e+13 3.94994e+07 14007 GPRESSAVG: 216250 3.34269e+13 -2.73279e+08 1847.09 -4.69634e+13 7.70917e+07 -1153.89 3.72944e+13 3.94994e+07 14000.2 ENERGY: 216250 7168.6178 12982.3565 5822.1261 92.6918 -31499.0676 99999999.9999 0.0000 0.0000 8458.0738 99999999.9999 301.9935 99999999.9999 99999999.9999 299.6076 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216300 3.34269e+13 -2.73278e+08 1399.82 -4.69634e+13 7.70902e+07 -1993.78 3.72944e+13 3.95007e+07 14003.6 GPRESSURE: 216300 3.34269e+13 -2.73278e+08 1328.57 -4.69634e+13 7.70902e+07 -1928.22 3.72944e+13 3.95007e+07 14037.5 PRESSAVG: 216300 3.34269e+13 -2.73279e+08 2044.26 -4.69634e+13 7.70911e+07 -1303.22 3.72944e+13 3.94995e+07 14348.2 GPRESSAVG: 216300 3.34269e+13 -2.73279e+08 2043 -4.69634e+13 7.70911e+07 -1307.55 3.72944e+13 3.94995e+07 14342.9 ENERGY: 216300 7190.5932 13042.5190 5817.4826 88.8556 -31480.2641 99999999.9999 0.0000 0.0000 8362.5279 99999999.9999 298.5821 99999999.9999 99999999.9999 300.0544 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216350 3.34269e+13 -2.73277e+08 1736.13 -4.69634e+13 7.70918e+07 -773.609 3.72944e+13 3.95003e+07 14648.6 GPRESSURE: 216350 3.34269e+13 -2.73277e+08 1723.68 -4.69634e+13 7.70917e+07 -844.27 3.72944e+13 3.95002e+07 14674.2 PRESSAVG: 216350 3.34269e+13 -2.73278e+08 1949.69 -4.69634e+13 7.70917e+07 -1395.83 3.72944e+13 3.94997e+07 14186 GPRESSAVG: 216350 3.34269e+13 -2.73278e+08 1948.01 -4.69634e+13 7.70917e+07 -1393.07 3.72944e+13 3.94997e+07 14185.9 ENERGY: 216350 7174.6466 13004.5122 5833.6265 95.0345 -31473.8558 99999999.9999 0.0000 0.0000 8406.8807 99999999.9999 300.1657 99999999.9999 99999999.9999 299.1510 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7294.95 LOAD: AVG 3.02792 MAX 3.31583 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.98845 LDB: TIME 7294.95 LOAD: AVG 3.02792 MAX 3.08656 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.98845 PRESSURE: 216400 3.34269e+13 -2.73278e+08 2254.11 -4.69634e+13 7.70921e+07 -1811.49 3.72944e+13 3.94993e+07 13823.9 GPRESSURE: 216400 3.34269e+13 -2.73278e+08 2298.69 -4.69634e+13 7.70921e+07 -1897.6 3.72944e+13 3.94994e+07 13830.7 PRESSAVG: 216400 3.34269e+13 -2.73279e+08 1758.63 -4.69634e+13 7.70918e+07 -1402.98 3.72944e+13 3.94991e+07 14302.3 GPRESSAVG: 216400 3.34269e+13 -2.73279e+08 1761.05 -4.69634e+13 7.70918e+07 -1406.68 3.72944e+13 3.94991e+07 14297.9 ENERGY: 216400 7188.5972 13013.5327 5826.7203 85.4675 -31478.4210 99999999.9999 0.0000 0.0000 8455.5022 99999999.9999 301.9017 99999999.9999 99999999.9999 298.4172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216450 3.34269e+13 -2.7328e+08 1904.73 -4.69634e+13 7.70919e+07 -1082.64 3.72944e+13 3.9499e+07 13886.7 GPRESSURE: 216450 3.34269e+13 -2.7328e+08 1905.41 -4.69634e+13 7.70919e+07 -985.315 3.72944e+13 3.9499e+07 13882 PRESSAVG: 216450 3.34269e+13 -2.73279e+08 1774.78 -4.69634e+13 7.70916e+07 -1397.09 3.72944e+13 3.94995e+07 14369.4 GPRESSAVG: 216450 3.34269e+13 -2.73279e+08 1774.69 -4.69634e+13 7.70916e+07 -1392.77 3.72944e+13 3.94995e+07 14363 ENERGY: 216450 7262.9456 13051.7801 5845.6132 87.4072 -31473.4563 99999999.9999 0.0000 0.0000 8411.2258 99999999.9999 300.3208 99999999.9999 99999999.9999 300.3991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216500 3.34269e+13 -2.73279e+08 1813.15 -4.69634e+13 7.70919e+07 -1767.14 3.72944e+13 3.94996e+07 15104.6 GPRESSURE: 216500 3.34269e+13 -2.73279e+08 1830.15 -4.69634e+13 7.70919e+07 -1774.93 3.72944e+13 3.94997e+07 15147.3 PRESSAVG: 216500 3.34269e+13 -2.73279e+08 1656.56 -4.69634e+13 7.70915e+07 -1118.03 3.72944e+13 3.94991e+07 14462.4 GPRESSAVG: 216500 3.34269e+13 -2.73279e+08 1657.66 -4.69634e+13 7.70915e+07 -1114.81 3.72944e+13 3.94991e+07 14462.7 TIMING: 216500 CPU: 7272.36, 0.0339792/step Wall: 7272.36, 0.0339792/step, 0.325634 hours remaining, 71945 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216500 7261.3032 12926.6014 5827.5030 95.3574 -31479.9996 99999999.9999 0.0000 0.0000 8534.5883 99999999.9999 304.7254 99999999.9999 99999999.9999 301.2518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216550 3.34269e+13 -2.73279e+08 1501.15 -4.69634e+13 7.70918e+07 -2387.14 3.72944e+13 3.94983e+07 14069.1 GPRESSURE: 216550 3.34269e+13 -2.73279e+08 1519.24 -4.69634e+13 7.70917e+07 -2460.23 3.72944e+13 3.94983e+07 14047.9 PRESSAVG: 216550 3.34269e+13 -2.73278e+08 2155.11 -4.69634e+13 7.70916e+07 -1388.56 3.72944e+13 3.94989e+07 14297.1 GPRESSAVG: 216550 3.34269e+13 -2.73278e+08 2153.55 -4.69634e+13 7.70916e+07 -1399.29 3.72944e+13 3.94989e+07 14292.8 ENERGY: 216550 7222.1272 13147.4048 5874.1559 87.4951 -31474.7941 99999999.9999 0.0000 0.0000 8354.9143 99999999.9999 298.3102 99999999.9999 99999999.9999 301.9833 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216600 3.34269e+13 -2.73279e+08 2192.01 -4.69634e+13 7.7091e+07 -1260.27 3.72944e+13 3.94985e+07 15125.3 GPRESSURE: 216600 3.34269e+13 -2.7328e+08 2202.58 -4.69634e+13 7.7091e+07 -1220.82 3.72944e+13 3.94985e+07 15176.9 PRESSAVG: 216600 3.34269e+13 -2.73279e+08 1987.3 -4.69634e+13 7.70918e+07 -1204.02 3.72944e+13 3.94999e+07 14213 GPRESSAVG: 216600 3.34269e+13 -2.73279e+08 1989.97 -4.69634e+13 7.70918e+07 -1199.92 3.72944e+13 3.94999e+07 14211.1 ENERGY: 216600 7181.2071 13118.8307 5792.7781 89.3871 -31430.0159 99999999.9999 0.0000 0.0000 8458.2087 99999999.9999 301.9983 99999999.9999 99999999.9999 303.3973 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216650 3.34269e+13 -2.73278e+08 1804.5 -4.69634e+13 7.70911e+07 -1194.87 3.72944e+13 3.94985e+07 14495 GPRESSURE: 216650 3.34269e+13 -2.73278e+08 1917.42 -4.69634e+13 7.70911e+07 -1120.37 3.72944e+13 3.94985e+07 14514.4 PRESSAVG: 216650 3.34269e+13 -2.73278e+08 2217.88 -4.69634e+13 7.70914e+07 -1338.8 3.72944e+13 3.94987e+07 14392.9 GPRESSAVG: 216650 3.34269e+13 -2.73278e+08 2221.04 -4.69634e+13 7.70914e+07 -1337 3.72944e+13 3.94987e+07 14390 ENERGY: 216650 7235.8292 13090.6412 5813.6224 89.6178 -31492.4984 99999999.9999 0.0000 0.0000 8480.8597 99999999.9999 302.8071 99999999.9999 99999999.9999 303.7310 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216700 3.34269e+13 -2.73279e+08 1581.41 -4.69634e+13 7.70914e+07 -1014.87 3.72944e+13 3.94993e+07 14389.9 GPRESSURE: 216700 3.34269e+13 -2.73279e+08 1578.26 -4.69634e+13 7.70914e+07 -1078.89 3.72944e+13 3.94993e+07 14327.4 PRESSAVG: 216700 3.34269e+13 -2.73279e+08 1685.43 -4.69634e+13 7.70916e+07 -928.269 3.72944e+13 3.94998e+07 14277.9 GPRESSAVG: 216700 3.34269e+13 -2.73279e+08 1679.06 -4.69634e+13 7.70916e+07 -930.602 3.72944e+13 3.94998e+07 14273.4 ENERGY: 216700 7232.2168 13095.1511 5823.9092 90.3844 -31481.6894 99999999.9999 0.0000 0.0000 8589.0083 99999999.9999 306.6685 99999999.9999 99999999.9999 304.0775 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216750 3.34269e+13 -2.73278e+08 1989.86 -4.69634e+13 7.70918e+07 -1592.4 3.72944e+13 3.95004e+07 13561.6 GPRESSURE: 216750 3.34269e+13 -2.73278e+08 2013.76 -4.69634e+13 7.70919e+07 -1604.64 3.72944e+13 3.95005e+07 13617 PRESSAVG: 216750 3.34269e+13 -2.73279e+08 1877.44 -4.69634e+13 7.70919e+07 -1481.24 3.72944e+13 3.94995e+07 14184.4 GPRESSAVG: 216750 3.34269e+13 -2.73279e+08 1876.78 -4.69634e+13 7.70919e+07 -1480.22 3.72944e+13 3.94995e+07 14185.3 ENERGY: 216750 7187.1572 13106.6077 5820.4513 81.3844 -31467.2055 99999999.9999 0.0000 0.0000 8542.4709 99999999.9999 305.0069 99999999.9999 99999999.9999 303.4656 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216800 3.34269e+13 -2.73278e+08 2826.53 -4.69634e+13 7.70918e+07 -1076.16 3.72944e+13 3.95014e+07 13216.1 GPRESSURE: 216800 3.34269e+13 -2.73278e+08 2824.02 -4.69634e+13 7.70918e+07 -1131.05 3.72944e+13 3.95013e+07 13249.4 PRESSAVG: 216800 3.34269e+13 -2.73279e+08 2060.22 -4.69634e+13 7.70917e+07 -1300.7 3.72944e+13 3.95e+07 14478.6 GPRESSAVG: 216800 3.34269e+13 -2.73279e+08 2060.98 -4.69634e+13 7.70917e+07 -1303.71 3.72944e+13 3.95e+07 14471 ENERGY: 216800 7234.7232 13131.4160 5853.5313 87.6970 -31499.3835 99999999.9999 0.0000 0.0000 8496.2701 99999999.9999 303.3573 99999999.9999 99999999.9999 303.8458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216850 3.34269e+13 -2.73278e+08 1784.47 -4.69634e+13 7.70914e+07 -1199.83 3.72944e+13 3.94996e+07 14368.9 GPRESSURE: 216850 3.34269e+13 -2.73278e+08 1839.51 -4.69634e+13 7.70914e+07 -1200.43 3.72944e+13 3.94997e+07 14411.6 PRESSAVG: 216850 3.34269e+13 -2.73279e+08 1872.21 -4.69634e+13 7.70916e+07 -1123.7 3.72944e+13 3.9499e+07 14124.4 GPRESSAVG: 216850 3.34269e+13 -2.73279e+08 1875.57 -4.69634e+13 7.70916e+07 -1120.3 3.72944e+13 3.9499e+07 14124.9 ENERGY: 216850 7184.8366 13106.1831 5879.6811 90.9547 -31523.4787 99999999.9999 0.0000 0.0000 8509.9041 99999999.9999 303.8441 99999999.9999 99999999.9999 303.1516 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216900 3.34269e+13 -2.7328e+08 1549.55 -4.69634e+13 7.70921e+07 -960.594 3.72944e+13 3.94992e+07 14150.5 GPRESSURE: 216900 3.34269e+13 -2.7328e+08 1510.9 -4.69634e+13 7.70921e+07 -944.593 3.72944e+13 3.9499e+07 14101.9 PRESSAVG: 216900 3.34269e+13 -2.73279e+08 1965.89 -4.69634e+13 7.70914e+07 -1066.42 3.72944e+13 3.94993e+07 14431.7 GPRESSAVG: 216900 3.34269e+13 -2.73279e+08 1962.2 -4.69634e+13 7.70914e+07 -1066.49 3.72944e+13 3.94993e+07 14428.4 ENERGY: 216900 7188.8713 13038.8551 5821.2650 95.3435 -31466.1382 99999999.9999 0.0000 0.0000 8558.1968 99999999.9999 305.5684 99999999.9999 99999999.9999 302.8816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 216950 3.34269e+13 -2.73278e+08 2292.83 -4.69634e+13 7.70913e+07 -897.352 3.72944e+13 3.94995e+07 15127.9 GPRESSURE: 216950 3.34269e+13 -2.73278e+08 2335.05 -4.69634e+13 7.70913e+07 -844.235 3.72944e+13 3.94995e+07 15095.6 PRESSAVG: 216950 3.34269e+13 -2.73279e+08 1963.71 -4.69634e+13 7.70921e+07 -1320.19 3.72944e+13 3.94994e+07 14043.6 GPRESSAVG: 216950 3.34269e+13 -2.73279e+08 1967.04 -4.69634e+13 7.70921e+07 -1320.58 3.72944e+13 3.94994e+07 14039.8 ENERGY: 216950 7144.7180 13124.3980 5823.4416 90.2586 -31476.6475 99999999.9999 0.0000 0.0000 8505.1559 99999999.9999 303.6746 99999999.9999 99999999.9999 303.5978 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217000 3.34269e+13 -2.73279e+08 1553.25 -4.69634e+13 7.70926e+07 -1280.36 3.72944e+13 3.94988e+07 14882.2 GPRESSURE: 217000 3.34269e+13 -2.73279e+08 1561.71 -4.69634e+13 7.70926e+07 -1289.34 3.72944e+13 3.94988e+07 14885.2 PRESSAVG: 217000 3.34269e+13 -2.73279e+08 2068.41 -4.69634e+13 7.70918e+07 -1200.37 3.72944e+13 3.94999e+07 14360.1 GPRESSAVG: 217000 3.34269e+13 -2.73279e+08 2069.01 -4.69634e+13 7.70918e+07 -1201.53 3.72944e+13 3.94999e+07 14356.7 TIMING: 217000 CPU: 7289.19, 0.0336513/step Wall: 7289.19, 0.0336513/step, 0.317818 hours remaining, 71879 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 217000 7203.8450 13157.7550 5836.7530 97.3954 -31467.8643 99999999.9999 0.0000 0.0000 8458.7646 99999999.9999 302.0182 99999999.9999 99999999.9999 303.0607 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 217050 3.34269e+13 -2.73279e+08 1732.54 -4.69634e+13 7.70916e+07 -864.954 3.72944e+13 3.9499e+07 14260.4 GPRESSURE: 217050 3.34269e+13 -2.73279e+08 1726.78 -4.69634e+13 7.70916e+07 -851.756 3.72944e+13 3.94989e+07 14198.4 PRESSAVG: 217050 3.34269e+13 -2.73279e+08 1889.23 -4.69634e+13 7.70914e+07 -1219.91 3.72944e+13 3.94991e+07 14250.3 GPRESSAVG: 217050 3.34269e+13 -2.73279e+08 1891.93 -4.69634e+13 7.70914e+07 -1221.91 3.72944e+13 3.94991e+07 14243.4 ENERGY: 217050 7221.9414 13021.3081 5806.4372 92.7029 -31461.2855 99999999.9999 0.0000 0.0000 8544.5613 99999999.9999 305.0815 99999999.9999 99999999.9999 302.8351 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217100 3.34269e+13 -2.73278e+08 2215.52 -4.69634e+13 7.70922e+07 -586.834 3.72944e+13 3.94988e+07 13182.3 GPRESSURE: 217100 3.34269e+13 -2.73278e+08 2200.6 -4.69634e+13 7.70922e+07 -654.909 3.72944e+13 3.94989e+07 13199.4 PRESSAVG: 217100 3.34269e+13 -2.73278e+08 1933.55 -4.69634e+13 7.70918e+07 -1202.7 3.72944e+13 3.94994e+07 13995.8 GPRESSAVG: 217100 3.34269e+13 -2.73278e+08 1930.39 -4.69634e+13 7.70918e+07 -1199.83 3.72944e+13 3.94994e+07 13994 ENERGY: 217100 7218.2887 13080.5835 5833.9149 90.4285 -31491.1219 99999999.9999 0.0000 0.0000 8441.1855 99999999.9999 301.3905 99999999.9999 99999999.9999 302.9348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217150 3.34269e+13 -2.73279e+08 2621.91 -4.69634e+13 7.70925e+07 -1397.86 3.72944e+13 3.95011e+07 14944.9 GPRESSURE: 217150 3.34269e+13 -2.73279e+08 2605.32 -4.69634e+13 7.70925e+07 -1430.97 3.72944e+13 3.95011e+07 14916.9 PRESSAVG: 217150 3.34269e+13 -2.73278e+08 2072.03 -4.69634e+13 7.70917e+07 -1137.62 3.72944e+13 3.94999e+07 14348.9 GPRESSAVG: 217150 3.34269e+13 -2.73278e+08 2069.02 -4.69634e+13 7.70916e+07 -1139.79 3.72944e+13 3.94999e+07 14341.8 ENERGY: 217150 7217.3147 13121.7157 5796.6653 93.7457 -31466.1988 99999999.9999 0.0000 0.0000 8400.0052 99999999.9999 299.9202 99999999.9999 99999999.9999 301.9667 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217200 3.34269e+13 -2.73278e+08 2116 -4.69634e+13 7.7092e+07 -1928.08 3.72944e+13 3.94986e+07 14998 GPRESSURE: 217200 3.34269e+13 -2.73278e+08 2131.83 -4.69634e+13 7.7092e+07 -1942.29 3.72944e+13 3.94986e+07 14982.9 PRESSAVG: 217200 3.34269e+13 -2.73279e+08 1613.14 -4.69634e+13 7.70916e+07 -1484.86 3.72944e+13 3.94994e+07 14147.8 GPRESSAVG: 217200 3.34269e+13 -2.73279e+08 1617.42 -4.69634e+13 7.70915e+07 -1482.65 3.72944e+13 3.94994e+07 14147.4 ENERGY: 217200 7281.3106 13020.4971 5818.1276 92.3697 -31453.7550 99999999.9999 0.0000 0.0000 8562.2486 99999999.9999 305.7130 99999999.9999 99999999.9999 302.1917 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217250 3.34269e+13 -2.73279e+08 1916.52 -4.69634e+13 7.70909e+07 -1171.92 3.72944e+13 3.94979e+07 13713.9 GPRESSURE: 217250 3.34269e+13 -2.73279e+08 1846.16 -4.69634e+13 7.7091e+07 -1100.33 3.72944e+13 3.94979e+07 13667.3 PRESSAVG: 217250 3.34269e+13 -2.73279e+08 2015.77 -4.69634e+13 7.70914e+07 -1537.85 3.72944e+13 3.9499e+07 14509.9 GPRESSAVG: 217250 3.34269e+13 -2.73279e+08 2012.61 -4.69634e+13 7.70914e+07 -1539.18 3.72944e+13 3.9499e+07 14504 ENERGY: 217250 7252.2715 13074.6892 5840.8863 96.0687 -31448.9445 99999999.9999 0.0000 0.0000 8368.9733 99999999.9999 298.8122 99999999.9999 99999999.9999 301.9690 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217300 3.34269e+13 -2.73279e+08 1708.72 -4.69634e+13 7.70912e+07 -747.338 3.72944e+13 3.94991e+07 13936.7 GPRESSURE: 217300 3.34269e+13 -2.73279e+08 1726.31 -4.69634e+13 7.70912e+07 -688.056 3.72944e+13 3.94991e+07 13955.3 PRESSAVG: 217300 3.34269e+13 -2.73278e+08 1834.5 -4.69634e+13 7.70915e+07 -1003.6 3.72944e+13 3.9499e+07 14406.2 GPRESSAVG: 217300 3.34269e+13 -2.73278e+08 1832.71 -4.69634e+13 7.70915e+07 -1004.87 3.72944e+13 3.9499e+07 14405.8 ENERGY: 217300 7183.5425 13113.3360 5796.5702 102.6415 -31452.4299 99999999.9999 0.0000 0.0000 8324.3859 99999999.9999 297.2202 99999999.9999 99999999.9999 299.5954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217350 3.34269e+13 -2.73279e+08 2093.28 -4.69634e+13 7.70921e+07 -1616.04 3.72944e+13 3.94991e+07 15661.4 GPRESSURE: 217350 3.34269e+13 -2.73279e+08 2108.44 -4.69634e+13 7.70921e+07 -1585.75 3.72944e+13 3.94991e+07 15677.8 PRESSAVG: 217350 3.34269e+13 -2.73279e+08 1916.7 -4.69634e+13 7.70916e+07 -1058.03 3.72944e+13 3.94991e+07 14177.9 GPRESSAVG: 217350 3.34269e+13 -2.73279e+08 1916.26 -4.69634e+13 7.70916e+07 -1055.32 3.72944e+13 3.94991e+07 14174.9 ENERGY: 217350 7208.1476 13158.0101 5796.2238 99.6220 -31474.6512 99999999.9999 0.0000 0.0000 8339.7357 99999999.9999 297.7683 99999999.9999 99999999.9999 300.1113 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217400 3.34269e+13 -2.73279e+08 2140.46 -4.69634e+13 7.70918e+07 -1131.74 3.72944e+13 3.94999e+07 13809.1 GPRESSURE: 217400 3.34269e+13 -2.73279e+08 2114.55 -4.69634e+13 7.70919e+07 -1122.22 3.72944e+13 3.94999e+07 13762.1 PRESSAVG: 217400 3.34269e+13 -2.73279e+08 1935.72 -4.69634e+13 7.70912e+07 -1511.15 3.72944e+13 3.94993e+07 14312.1 GPRESSAVG: 217400 3.34269e+13 -2.73279e+08 1941.21 -4.69634e+13 7.70912e+07 -1510.76 3.72944e+13 3.94993e+07 14305.8 ENERGY: 217400 7209.0508 13111.7450 5847.3294 78.4174 -31451.0198 99999999.9999 0.0000 0.0000 8373.8653 99999999.9999 298.9869 99999999.9999 99999999.9999 301.2547 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217450 3.34269e+13 -2.73279e+08 2781.74 -4.69634e+13 7.70916e+07 -1203.49 3.72944e+13 3.95003e+07 15271.2 GPRESSURE: 217450 3.34269e+13 -2.73279e+08 2776.91 -4.69634e+13 7.70916e+07 -1229.89 3.72944e+13 3.95003e+07 15252.4 PRESSAVG: 217450 3.34269e+13 -2.73279e+08 1989.15 -4.69634e+13 7.70914e+07 -1283.36 3.72944e+13 3.94999e+07 14588.5 GPRESSAVG: 217450 3.34269e+13 -2.73279e+08 1982.93 -4.69634e+13 7.70914e+07 -1280.87 3.72944e+13 3.94999e+07 14582.3 ENERGY: 217450 7235.1214 13070.3201 5808.2969 89.9788 -31471.5364 99999999.9999 0.0000 0.0000 8436.8986 99999999.9999 301.2374 99999999.9999 99999999.9999 300.9861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217500 3.34269e+13 -2.73279e+08 1311.27 -4.69634e+13 7.70921e+07 -609.39 3.72944e+13 3.94995e+07 14779.5 GPRESSURE: 217500 3.34269e+13 -2.73279e+08 1379.18 -4.69634e+13 7.7092e+07 -536.833 3.72944e+13 3.94995e+07 14854 PRESSAVG: 217500 3.34269e+13 -2.73278e+08 1709.08 -4.69634e+13 7.70918e+07 -1181.59 3.72944e+13 3.94991e+07 13854.2 GPRESSAVG: 217500 3.34269e+13 -2.73278e+08 1716.31 -4.69634e+13 7.70918e+07 -1179.47 3.72944e+13 3.94992e+07 13853 TIMING: 217500 CPU: 7306.02, 0.0336599/step Wall: 7306.02, 0.0336599/step, 0.313224 hours remaining, 71870 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 217500 7181.5014 13038.5661 5811.4645 90.1227 -31469.4749 99999999.9999 0.0000 0.0000 8432.8221 99999999.9999 301.0919 99999999.9999 99999999.9999 300.4724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217550 3.34269e+13 -2.73278e+08 1651.45 -4.69634e+13 7.7091e+07 -1368.98 3.72944e+13 3.94991e+07 14272 GPRESSURE: 217550 3.34269e+13 -2.73278e+08 1613.81 -4.69634e+13 7.7091e+07 -1376.18 3.72944e+13 3.94991e+07 14235.6 PRESSAVG: 217550 3.34269e+13 -2.73278e+08 2124.76 -4.69634e+13 7.70916e+07 -1281.95 3.72944e+13 3.94995e+07 14493.3 GPRESSAVG: 217550 3.34269e+13 -2.73278e+08 2122.39 -4.69634e+13 7.70916e+07 -1285.86 3.72944e+13 3.94995e+07 14490.2 ENERGY: 217550 7231.1131 13190.7168 5817.9790 94.6608 -31450.7781 99999999.9999 0.0000 0.0000 8364.4792 99999999.9999 298.6517 99999999.9999 99999999.9999 300.5634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217600 3.34269e+13 -2.73278e+08 1618.39 -4.69634e+13 7.70907e+07 -709.861 3.72944e+13 3.95012e+07 15112.5 GPRESSURE: 217600 3.34269e+13 -2.73278e+08 1555.83 -4.69634e+13 7.70908e+07 -749.757 3.72944e+13 3.95012e+07 15098.8 PRESSAVG: 217600 3.34269e+13 -2.73278e+08 1918.49 -4.69634e+13 7.70918e+07 -1472.95 3.72944e+13 3.94993e+07 14369.3 GPRESSAVG: 217600 3.34269e+13 -2.73278e+08 1919.82 -4.69634e+13 7.70917e+07 -1474.36 3.72944e+13 3.94993e+07 14361.5 ENERGY: 217600 7240.3374 13200.0887 5804.3127 96.8971 -31462.1677 99999999.9999 0.0000 0.0000 8389.3546 99999999.9999 299.5399 99999999.9999 99999999.9999 301.6336 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217650 3.34269e+13 -2.73278e+08 1542.54 -4.69634e+13 7.70914e+07 -497.679 3.72944e+13 3.94988e+07 13256.6 GPRESSURE: 217650 3.34269e+13 -2.73278e+08 1562.18 -4.69634e+13 7.70914e+07 -511.877 3.72944e+13 3.94988e+07 13336.9 PRESSAVG: 217650 3.34269e+13 -2.73279e+08 1567.4 -4.69634e+13 7.70916e+07 -1136.9 3.72944e+13 3.94992e+07 14026 GPRESSAVG: 217650 3.34269e+13 -2.73279e+08 1563.56 -4.69634e+13 7.70916e+07 -1133.22 3.72944e+13 3.94991e+07 14023.7 ENERGY: 217650 7212.6583 13150.1588 5808.4672 93.7835 -31445.4347 99999999.9999 0.0000 0.0000 8472.8464 99999999.9999 302.5209 99999999.9999 99999999.9999 303.4652 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217700 3.34269e+13 -2.73279e+08 2402.73 -4.69634e+13 7.70918e+07 -1993.34 3.72944e+13 3.94983e+07 13319.3 GPRESSURE: 217700 3.34269e+13 -2.73279e+08 2327.85 -4.69634e+13 7.70917e+07 -2071.91 3.72944e+13 3.94984e+07 13352 PRESSAVG: 217700 3.34269e+13 -2.73279e+08 2287.2 -4.69634e+13 7.70917e+07 -1435.06 3.72944e+13 3.94994e+07 14344.3 GPRESSAVG: 217700 3.34269e+13 -2.73279e+08 2290.07 -4.69634e+13 7.70917e+07 -1437.44 3.72944e+13 3.94994e+07 14346.4 ENERGY: 217700 7239.5820 13095.1423 5807.4268 82.5858 -31466.4573 99999999.9999 0.0000 0.0000 8481.5006 99999999.9999 302.8299 99999999.9999 99999999.9999 303.3731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217750 3.34269e+13 -2.73279e+08 1567.83 -4.69634e+13 7.70921e+07 -1770.61 3.72944e+13 3.94988e+07 14835.2 GPRESSURE: 217750 3.34269e+13 -2.73279e+08 1563.25 -4.69634e+13 7.70921e+07 -1790.16 3.72944e+13 3.94986e+07 14858.9 PRESSAVG: 217750 3.34269e+13 -2.73279e+08 1853.25 -4.69634e+13 7.70916e+07 -1528.55 3.72944e+13 3.94994e+07 14182.7 GPRESSAVG: 217750 3.34269e+13 -2.73279e+08 1851.44 -4.69634e+13 7.70916e+07 -1531.52 3.72944e+13 3.94994e+07 14179.8 ENERGY: 217750 7228.5447 13143.4197 5799.7325 93.2561 -31468.2526 99999999.9999 0.0000 0.0000 8539.5002 99999999.9999 304.9008 99999999.9999 99999999.9999 304.3059 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217800 3.34269e+13 -2.73279e+08 1300.18 -4.69634e+13 7.70918e+07 -2093.57 3.72944e+13 3.94993e+07 15491 GPRESSURE: 217800 3.34269e+13 -2.73279e+08 1351.87 -4.69634e+13 7.70919e+07 -2031.14 3.72944e+13 3.94994e+07 15473.1 PRESSAVG: 217800 3.34269e+13 -2.73279e+08 1774.99 -4.69634e+13 7.70917e+07 -1299.77 3.72944e+13 3.94989e+07 14387.9 GPRESSAVG: 217800 3.34269e+13 -2.73279e+08 1779.36 -4.69634e+13 7.70917e+07 -1300.01 3.72944e+13 3.94989e+07 14386.2 ENERGY: 217800 7210.1791 13133.5222 5807.6072 100.8315 -31472.4335 99999999.9999 0.0000 0.0000 8507.6201 99999999.9999 303.7625 99999999.9999 99999999.9999 303.8155 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217850 3.34269e+13 -2.73278e+08 1838.55 -4.69634e+13 7.70916e+07 -1252.73 3.72944e+13 3.94987e+07 15001.7 GPRESSURE: 217850 3.34269e+13 -2.73278e+08 1820.83 -4.69634e+13 7.70916e+07 -1216.01 3.72944e+13 3.94987e+07 14951 PRESSAVG: 217850 3.34269e+13 -2.73279e+08 2195.36 -4.69634e+13 7.70914e+07 -1435.52 3.72944e+13 3.94992e+07 13937.8 GPRESSAVG: 217850 3.34269e+13 -2.73279e+08 2194.88 -4.69634e+13 7.70914e+07 -1437.37 3.72944e+13 3.94992e+07 13929.8 ENERGY: 217850 7255.7926 12992.4853 5826.7216 93.5969 -31499.3738 99999999.9999 0.0000 0.0000 8604.6759 99999999.9999 307.2279 99999999.9999 99999999.9999 303.3740 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217900 3.34269e+13 -2.73279e+08 1776.27 -4.69634e+13 7.70909e+07 -972.448 3.72944e+13 3.95001e+07 12826.5 GPRESSURE: 217900 3.34269e+13 -2.73279e+08 1815.3 -4.69634e+13 7.70909e+07 -987.074 3.72944e+13 3.95e+07 12869.8 PRESSAVG: 217900 3.34269e+13 -2.73279e+08 2067.3 -4.69634e+13 7.70914e+07 -1137.77 3.72944e+13 3.94998e+07 14203.3 GPRESSAVG: 217900 3.34269e+13 -2.73279e+08 2070.44 -4.69634e+13 7.70914e+07 -1131.87 3.72944e+13 3.94998e+07 14200.1 ENERGY: 217900 7249.2385 13069.9712 5811.3417 94.5649 -31487.8681 99999999.9999 0.0000 0.0000 8474.6759 99999999.9999 302.5863 99999999.9999 99999999.9999 304.4228 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 217950 3.34269e+13 -2.73279e+08 2286.84 -4.69634e+13 7.70915e+07 -859.613 3.72944e+13 3.94996e+07 14710.9 GPRESSURE: 217950 3.34269e+13 -2.73279e+08 2218.06 -4.69634e+13 7.70915e+07 -851.967 3.72944e+13 3.94996e+07 14672 PRESSAVG: 217950 3.34269e+13 -2.73279e+08 1875.43 -4.69634e+13 7.70914e+07 -1425.09 3.72944e+13 3.94993e+07 14401.8 GPRESSAVG: 217950 3.34269e+13 -2.73279e+08 1868.79 -4.69634e+13 7.70914e+07 -1427.66 3.72944e+13 3.94993e+07 14404.6 ENERGY: 217950 7224.4904 13182.0262 5808.7187 89.7740 -31487.9002 99999999.9999 0.0000 0.0000 8475.4547 99999999.9999 302.6141 99999999.9999 99999999.9999 304.4261 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218000 3.34269e+13 -2.7328e+08 1896.34 -4.69634e+13 7.70922e+07 -1050.34 3.72944e+13 3.94998e+07 13333 GPRESSURE: 218000 3.34269e+13 -2.7328e+08 1974.22 -4.69634e+13 7.70922e+07 -1081.21 3.72944e+13 3.94998e+07 13271.4 PRESSAVG: 218000 3.34269e+13 -2.73279e+08 1708.95 -4.69634e+13 7.70918e+07 -1187.09 3.72944e+13 3.94994e+07 14207.2 GPRESSAVG: 218000 3.34269e+13 -2.73279e+08 1718.52 -4.69634e+13 7.70918e+07 -1184.17 3.72944e+13 3.94994e+07 14198.1 TIMING: 218000 CPU: 7322.79, 0.0335399/step Wall: 7322.79, 0.0335399/step, 0.307449 hours remaining, 71943 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218000 7188.6107 13107.8251 5830.7377 94.0052 -31490.6206 99999999.9999 0.0000 0.0000 8494.5920 99999999.9999 303.2974 99999999.9999 99999999.9999 305.2316 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 WRITING COORDINATES TO DCD FILE AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 218050 3.34269e+13 -2.73279e+08 2109.22 -4.69634e+13 7.70912e+07 -1398.17 3.72944e+13 3.94988e+07 14251.4 GPRESSURE: 218050 3.34269e+13 -2.73279e+08 2106.68 -4.69634e+13 7.70912e+07 -1414.91 3.72944e+13 3.94989e+07 14256.8 PRESSAVG: 218050 3.34269e+13 -2.73278e+08 2046.65 -4.69634e+13 7.70915e+07 -1425.77 3.72944e+13 3.94993e+07 14394 GPRESSAVG: 218050 3.34269e+13 -2.73278e+08 2043.82 -4.69634e+13 7.70915e+07 -1428.56 3.72944e+13 3.94993e+07 14393.9 ENERGY: 218050 7250.9268 13038.0529 5837.0714 96.0867 -31472.7855 99999999.9999 0.0000 0.0000 8568.5935 99999999.9999 305.9396 99999999.9999 99999999.9999 303.5854 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218100 3.34269e+13 -2.73279e+08 770.923 -4.69634e+13 7.70928e+07 -2022.05 3.72944e+13 3.94985e+07 14960.5 GPRESSURE: 218100 3.34269e+13 -2.73279e+08 718.09 -4.69634e+13 7.70928e+07 -2100.93 3.72944e+13 3.94986e+07 14889.3 PRESSAVG: 218100 3.34269e+13 -2.73279e+08 1971.81 -4.69634e+13 7.70915e+07 -1249.06 3.72944e+13 3.94989e+07 14279.5 GPRESSAVG: 218100 3.34269e+13 -2.73279e+08 1967.86 -4.69634e+13 7.70915e+07 -1246.38 3.72944e+13 3.94989e+07 14276.5 ENERGY: 218100 7221.6131 13093.4965 5797.1060 84.8585 -31459.9993 99999999.9999 0.0000 0.0000 8542.3457 99999999.9999 305.0024 99999999.9999 99999999.9999 304.3426 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218150 3.34269e+13 -2.73278e+08 2572.58 -4.69634e+13 7.70924e+07 -1411.95 3.72944e+13 3.94981e+07 14224.5 GPRESSURE: 218150 3.34269e+13 -2.73278e+08 2616.34 -4.69634e+13 7.70924e+07 -1454.2 3.72944e+13 3.94981e+07 14198.5 PRESSAVG: 218150 3.34269e+13 -2.73279e+08 1730.44 -4.69634e+13 7.70915e+07 -1303.6 3.72944e+13 3.94996e+07 14466.7 GPRESSAVG: 218150 3.34269e+13 -2.73279e+08 1729.99 -4.69634e+13 7.70915e+07 -1303.34 3.72944e+13 3.94996e+07 14457.4 ENERGY: 218150 7233.6236 13108.0999 5845.2685 91.9756 -31485.6738 99999999.9999 0.0000 0.0000 8512.3880 99999999.9999 303.9328 99999999.9999 99999999.9999 304.2281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218200 3.34269e+13 -2.73278e+08 2345.02 -4.69634e+13 7.70913e+07 -792.316 3.72944e+13 3.94988e+07 12978.1 GPRESSURE: 218200 3.34269e+13 -2.73278e+08 2350.41 -4.69634e+13 7.70912e+07 -794.271 3.72944e+13 3.94988e+07 13064.2 PRESSAVG: 218200 3.34269e+13 -2.73278e+08 1997.28 -4.69634e+13 7.70919e+07 -1165.49 3.72944e+13 3.94996e+07 13874 GPRESSAVG: 218200 3.34269e+13 -2.73278e+08 2001.04 -4.69634e+13 7.70919e+07 -1165.66 3.72944e+13 3.94996e+07 13874 ENERGY: 218200 7242.4825 13000.0324 5847.9243 85.9909 -31459.5616 99999999.9999 0.0000 0.0000 8452.0367 99999999.9999 301.7779 99999999.9999 99999999.9999 302.7999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218250 3.34269e+13 -2.73278e+08 1541.79 -4.69634e+13 7.7091e+07 -767.482 3.72944e+13 3.94991e+07 14823.9 GPRESSURE: 218250 3.34269e+13 -2.73278e+08 1427.88 -4.69634e+13 7.7091e+07 -816.033 3.72944e+13 3.94991e+07 14797 PRESSAVG: 218250 3.34269e+13 -2.73279e+08 1712.52 -4.69634e+13 7.70918e+07 -1107.64 3.72944e+13 3.94996e+07 14512 GPRESSAVG: 218250 3.34269e+13 -2.73279e+08 1704.94 -4.69634e+13 7.70918e+07 -1107.84 3.72944e+13 3.94996e+07 14509.3 ENERGY: 218250 7231.4704 13111.8838 5861.8188 78.2548 -31452.8479 99999999.9999 0.0000 0.0000 8416.3638 99999999.9999 300.5043 99999999.9999 99999999.9999 302.2728 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218300 3.34269e+13 -2.73279e+08 1270.62 -4.69634e+13 7.70904e+07 -570.415 3.72944e+13 3.94994e+07 13726.2 GPRESSURE: 218300 3.34269e+13 -2.73279e+08 1306.46 -4.69634e+13 7.70904e+07 -638.794 3.72944e+13 3.94995e+07 13741.5 PRESSAVG: 218300 3.34269e+13 -2.73279e+08 2076.75 -4.69634e+13 7.70913e+07 -1326.47 3.72944e+13 3.94997e+07 14338.9 GPRESSAVG: 218300 3.34269e+13 -2.73279e+08 2080.53 -4.69634e+13 7.70913e+07 -1328.51 3.72944e+13 3.94997e+07 14332.1 ENERGY: 218300 7181.6929 13015.9509 5820.5647 92.1514 -31425.0183 99999999.9999 0.0000 0.0000 8550.1527 99999999.9999 305.2812 99999999.9999 99999999.9999 303.3237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218350 3.34269e+13 -2.73279e+08 1875.31 -4.69634e+13 7.70921e+07 -1271.36 3.72944e+13 3.94987e+07 13331.7 GPRESSURE: 218350 3.34269e+13 -2.73279e+08 1861.34 -4.69634e+13 7.70921e+07 -1193.96 3.72944e+13 3.94987e+07 13398 PRESSAVG: 218350 3.34269e+13 -2.73279e+08 1543.13 -4.69634e+13 7.70914e+07 -1209.52 3.72944e+13 3.94991e+07 14402.5 GPRESSAVG: 218350 3.34269e+13 -2.73279e+08 1542 -4.69634e+13 7.70914e+07 -1205.3 3.72944e+13 3.94991e+07 14399.2 ENERGY: 218350 7206.5322 13034.3889 5825.7991 98.4187 -31456.3692 99999999.9999 0.0000 0.0000 8464.9343 99999999.9999 302.2384 99999999.9999 99999999.9999 303.0268 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218400 3.34269e+13 -2.73279e+08 1990.25 -4.69634e+13 7.70924e+07 -1991.34 3.72944e+13 3.94984e+07 15016.9 GPRESSURE: 218400 3.34269e+13 -2.73279e+08 2012.12 -4.69634e+13 7.70923e+07 -2085.1 3.72944e+13 3.94985e+07 15065.8 PRESSAVG: 218400 3.34269e+13 -2.73279e+08 2070.36 -4.69634e+13 7.70919e+07 -1356.92 3.72944e+13 3.94987e+07 14100.6 GPRESSAVG: 218400 3.34269e+13 -2.73279e+08 2065.82 -4.69634e+13 7.70919e+07 -1356.61 3.72944e+13 3.94987e+07 14099.9 ENERGY: 218400 7229.7482 13017.5151 5841.3064 92.1472 -31493.1526 99999999.9999 0.0000 0.0000 8413.3575 99999999.9999 300.3969 99999999.9999 99999999.9999 301.3321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218450 3.34269e+13 -2.73279e+08 1839.41 -4.69634e+13 7.70914e+07 -1092.79 3.72944e+13 3.94996e+07 14771.2 GPRESSURE: 218450 3.34269e+13 -2.73279e+08 1830.64 -4.69634e+13 7.70914e+07 -1122.08 3.72944e+13 3.94996e+07 14728.2 PRESSAVG: 218450 3.34269e+13 -2.73279e+08 1993.5 -4.69634e+13 7.70915e+07 -1306.28 3.72944e+13 3.94991e+07 13900.4 GPRESSAVG: 218450 3.34269e+13 -2.73278e+08 1994.98 -4.69634e+13 7.70915e+07 -1310.71 3.72944e+13 3.94991e+07 13892.2 ENERGY: 218450 7188.2140 13056.6142 5820.4786 98.6949 -31468.2691 99999999.9999 0.0000 0.0000 8449.0530 99999999.9999 301.6714 99999999.9999 99999999.9999 300.8179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218500 3.34269e+13 -2.73279e+08 2192.35 -4.69634e+13 7.70916e+07 -820.034 3.72944e+13 3.94996e+07 14231.1 GPRESSURE: 218500 3.34269e+13 -2.73279e+08 2161.91 -4.69634e+13 7.70916e+07 -751.389 3.72944e+13 3.94996e+07 14206 PRESSAVG: 218500 3.34269e+13 -2.73279e+08 2166.01 -4.69634e+13 7.70917e+07 -1262.3 3.72944e+13 3.94995e+07 14275.9 GPRESSAVG: 218500 3.34269e+13 -2.73279e+08 2163.39 -4.69634e+13 7.70917e+07 -1263.09 3.72944e+13 3.94995e+07 14273.7 TIMING: 218500 CPU: 7339.62, 0.0336546/step Wall: 7339.62, 0.0336546/step, 0.303827 hours remaining, 71706 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218500 7217.0004 13088.6888 5856.0070 93.0586 -31445.2858 99999999.9999 0.0000 0.0000 8367.3013 99999999.9999 298.7525 99999999.9999 99999999.9999 301.0187 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218550 3.34269e+13 -2.73278e+08 2561.85 -4.69634e+13 7.7091e+07 -1374.31 3.72944e+13 3.94991e+07 13302.5 GPRESSURE: 218550 3.34269e+13 -2.73278e+08 2531.13 -4.69634e+13 7.70911e+07 -1446.51 3.72944e+13 3.94991e+07 13284.3 PRESSAVG: 218550 3.34269e+13 -2.73278e+08 2050.44 -4.69634e+13 7.70918e+07 -1278.64 3.72944e+13 3.94995e+07 14474.3 GPRESSAVG: 218550 3.34269e+13 -2.73278e+08 2048.64 -4.69634e+13 7.70918e+07 -1274.65 3.72944e+13 3.94995e+07 14470.2 ENERGY: 218550 7195.9349 13039.3600 5855.1565 85.0879 -31471.1258 99999999.9999 0.0000 0.0000 8383.2413 99999999.9999 299.3216 99999999.9999 99999999.9999 299.8434 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218600 3.34269e+13 -2.73278e+08 2065.06 -4.69634e+13 7.70915e+07 -488.959 3.72944e+13 3.94993e+07 14635.1 GPRESSURE: 218600 3.34269e+13 -2.73278e+08 2094.59 -4.69634e+13 7.70915e+07 -569.91 3.72944e+13 3.94992e+07 14657.7 PRESSAVG: 218600 3.34269e+13 -2.73279e+08 1479.7 -4.69634e+13 7.70915e+07 -1226.67 3.72944e+13 3.94996e+07 14512.8 GPRESSAVG: 218600 3.34269e+13 -2.73279e+08 1482.52 -4.69634e+13 7.70915e+07 -1229.05 3.72944e+13 3.94996e+07 14509.6 ENERGY: 218600 7188.5596 13007.3579 5804.4407 94.5571 -31471.6784 99999999.9999 0.0000 0.0000 8361.8616 99999999.9999 298.5583 99999999.9999 99999999.9999 299.0835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218650 3.34269e+13 -2.73279e+08 1524.64 -4.69634e+13 7.70921e+07 -2159.78 3.72944e+13 3.94997e+07 14117.4 GPRESSURE: 218650 3.34269e+13 -2.73278e+08 1518.74 -4.69634e+13 7.70921e+07 -2200.46 3.72944e+13 3.94998e+07 14127.3 PRESSAVG: 218650 3.34269e+13 -2.73279e+08 1968.77 -4.69634e+13 7.70919e+07 -1346.82 3.72944e+13 3.94996e+07 13935.5 GPRESSAVG: 218650 3.34269e+13 -2.73279e+08 1968.59 -4.69634e+13 7.70919e+07 -1345.9 3.72944e+13 3.94996e+07 13931.7 ENERGY: 218650 7148.4046 12976.1365 5830.7841 85.6433 -31439.4720 99999999.9999 0.0000 0.0000 8425.5237 99999999.9999 300.8313 99999999.9999 99999999.9999 299.1869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218700 3.34269e+13 -2.73279e+08 2120.04 -4.69634e+13 7.70919e+07 -1720.72 3.72944e+13 3.94993e+07 14534.9 GPRESSURE: 218700 3.34269e+13 -2.73279e+08 2153.81 -4.69634e+13 7.7092e+07 -1699.14 3.72944e+13 3.94992e+07 14568.8 PRESSAVG: 218700 3.34269e+13 -2.73278e+08 2185.49 -4.69634e+13 7.70916e+07 -1288.71 3.72944e+13 3.94992e+07 14222.8 GPRESSAVG: 218700 3.34269e+13 -2.73278e+08 2186.88 -4.69634e+13 7.70916e+07 -1290.46 3.72944e+13 3.94992e+07 14220.9 ENERGY: 218700 7188.1782 13124.1433 5846.8908 94.3886 -31479.6818 99999999.9999 0.0000 0.0000 8338.3592 99999999.9999 297.7191 99999999.9999 99999999.9999 300.1169 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218750 3.34269e+13 -2.73279e+08 1919.57 -4.69634e+13 7.70926e+07 -1661.1 3.72944e+13 3.94994e+07 14981.2 GPRESSURE: 218750 3.34269e+13 -2.73279e+08 1882.83 -4.69634e+13 7.70926e+07 -1644.48 3.72944e+13 3.94995e+07 14950.4 PRESSAVG: 218750 3.34269e+13 -2.73279e+08 1889.32 -4.69634e+13 7.70914e+07 -1299.82 3.72944e+13 3.94995e+07 14135.1 GPRESSAVG: 218750 3.34269e+13 -2.73279e+08 1892.69 -4.69634e+13 7.70914e+07 -1297.78 3.72944e+13 3.94996e+07 14129.1 ENERGY: 218750 7242.6017 13018.0215 5839.9348 89.9763 -31474.8983 99999999.9999 0.0000 0.0000 8332.9035 99999999.9999 297.5243 99999999.9999 99999999.9999 299.3455 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218800 3.34269e+13 -2.73279e+08 2329.98 -4.69634e+13 7.70917e+07 -1320.95 3.72944e+13 3.95002e+07 12974.5 GPRESSURE: 218800 3.34269e+13 -2.73278e+08 2331.2 -4.69634e+13 7.70917e+07 -1372.94 3.72944e+13 3.95002e+07 12939.5 PRESSAVG: 218800 3.34269e+13 -2.73279e+08 1841.73 -4.69634e+13 7.70918e+07 -1325.97 3.72944e+13 3.94994e+07 14285.5 GPRESSAVG: 218800 3.34269e+13 -2.73279e+08 1838.03 -4.69634e+13 7.70918e+07 -1328.9 3.72944e+13 3.94994e+07 14279.7 ENERGY: 218800 7198.1652 13017.0506 5818.5039 89.2980 -31476.5910 99999999.9999 0.0000 0.0000 8487.1910 99999999.9999 303.0331 99999999.9999 99999999.9999 300.0365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218850 3.34269e+13 -2.73279e+08 1793.73 -4.69634e+13 7.70913e+07 -198.499 3.72944e+13 3.94982e+07 15046.9 GPRESSURE: 218850 3.34269e+13 -2.73279e+08 1791.79 -4.69634e+13 7.70913e+07 -214.644 3.72944e+13 3.94983e+07 14968 PRESSAVG: 218850 3.34269e+13 -2.73279e+08 1472.58 -4.69634e+13 7.70915e+07 -928.098 3.72944e+13 3.94993e+07 14383.6 GPRESSAVG: 218850 3.34269e+13 -2.73279e+08 1476.21 -4.69634e+13 7.70915e+07 -929.021 3.72944e+13 3.94993e+07 14379.2 ENERGY: 218850 7169.6411 12950.1065 5850.4229 99.8564 -31468.2900 99999999.9999 0.0000 0.0000 8504.4257 99999999.9999 303.6485 99999999.9999 99999999.9999 301.1543 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218900 3.34269e+13 -2.73279e+08 1825.71 -4.69634e+13 7.70917e+07 -2075 3.72944e+13 3.94999e+07 14059 GPRESSURE: 218900 3.34269e+13 -2.73278e+08 1783.06 -4.69634e+13 7.70916e+07 -2110.57 3.72944e+13 3.95e+07 14111.7 PRESSAVG: 218900 3.34269e+13 -2.73279e+08 1939.07 -4.69634e+13 7.70915e+07 -1283.44 3.72944e+13 3.94997e+07 14181.1 GPRESSAVG: 218900 3.34269e+13 -2.73279e+08 1937.25 -4.69634e+13 7.70915e+07 -1284.28 3.72944e+13 3.94997e+07 14179.1 ENERGY: 218900 7162.9850 13029.5838 5857.3671 80.8351 -31450.2419 99999999.9999 0.0000 0.0000 8478.0614 99999999.9999 302.7071 99999999.9999 99999999.9999 300.8070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 218950 3.34269e+13 -2.73279e+08 1841.06 -4.69634e+13 7.70924e+07 -1194.58 3.72944e+13 3.95015e+07 14034 GPRESSURE: 218950 3.34269e+13 -2.73279e+08 1859.54 -4.69634e+13 7.70923e+07 -1173.98 3.72944e+13 3.95015e+07 13990.7 PRESSAVG: 218950 3.34269e+13 -2.73278e+08 1999.19 -4.69634e+13 7.70919e+07 -1466.09 3.72944e+13 3.94996e+07 14342.2 GPRESSAVG: 218950 3.34269e+13 -2.73278e+08 1999.06 -4.69634e+13 7.70919e+07 -1463.15 3.72944e+13 3.94996e+07 14333.9 ENERGY: 218950 7194.2318 13105.8209 5853.9277 84.3735 -31498.6674 99999999.9999 0.0000 0.0000 8438.8111 99999999.9999 301.3057 99999999.9999 99999999.9999 302.4240 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219000 3.34269e+13 -2.73278e+08 1783.25 -4.69634e+13 7.70921e+07 -1692.57 3.72944e+13 3.94974e+07 14143 GPRESSURE: 219000 3.34269e+13 -2.73278e+08 1756.1 -4.69634e+13 7.7092e+07 -1745.9 3.72944e+13 3.94974e+07 14217.4 PRESSAVG: 219000 3.34269e+13 -2.73279e+08 2026.58 -4.69634e+13 7.70918e+07 -1078.07 3.72944e+13 3.94997e+07 14315.8 GPRESSAVG: 219000 3.34269e+13 -2.73279e+08 2024.01 -4.69634e+13 7.70918e+07 -1084.38 3.72944e+13 3.94997e+07 14314.6 TIMING: 219000 CPU: 7356.37, 0.033515/step Wall: 7356.37, 0.033515/step, 0.297911 hours remaining, 71908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 219000 7236.9708 13058.7238 5862.9238 82.4228 -31487.7827 99999999.9999 0.0000 0.0000 8436.5349 99999999.9999 301.2245 99999999.9999 99999999.9999 302.1455 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 219050 3.34269e+13 -2.73279e+08 2147.98 -4.69634e+13 7.70923e+07 -1560.18 3.72944e+13 3.94996e+07 14413.6 GPRESSURE: 219050 3.34269e+13 -2.7328e+08 2106.36 -4.69634e+13 7.70923e+07 -1524.26 3.72944e+13 3.94996e+07 14481.3 PRESSAVG: 219050 3.34269e+13 -2.73279e+08 2072.85 -4.69634e+13 7.70916e+07 -1146.97 3.72944e+13 3.94993e+07 14260.2 GPRESSAVG: 219050 3.34269e+13 -2.73279e+08 2076.35 -4.69634e+13 7.70915e+07 -1141.61 3.72944e+13 3.94993e+07 14258 ENERGY: 219050 7201.8892 13084.5255 5820.5090 95.7031 -31490.4214 99999999.9999 0.0000 0.0000 8386.0225 99999999.9999 299.4209 99999999.9999 99999999.9999 301.3316 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219100 3.34269e+13 -2.73278e+08 2113.45 -4.69634e+13 7.70916e+07 -1778.85 3.72944e+13 3.94974e+07 14923.8 GPRESSURE: 219100 3.34269e+13 -2.73278e+08 2148.75 -4.69634e+13 7.70916e+07 -1768.52 3.72944e+13 3.94973e+07 14934.7 PRESSAVG: 219100 3.34269e+13 -2.73279e+08 1699.96 -4.69634e+13 7.70917e+07 -1471.78 3.72944e+13 3.94989e+07 14195.8 GPRESSAVG: 219100 3.34269e+13 -2.73279e+08 1695.23 -4.69634e+13 7.70916e+07 -1470.5 3.72944e+13 3.94989e+07 14190 ENERGY: 219100 7212.5491 13083.4813 5828.5461 93.7222 -31497.8308 99999999.9999 0.0000 0.0000 8351.5649 99999999.9999 298.1906 99999999.9999 99999999.9999 300.3299 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219150 3.34269e+13 -2.73279e+08 1495.89 -4.69634e+13 7.70919e+07 -944.609 3.72944e+13 3.94989e+07 13873.9 GPRESSURE: 219150 3.34269e+13 -2.73279e+08 1459.99 -4.69634e+13 7.7092e+07 -913.569 3.72944e+13 3.94989e+07 13928.4 PRESSAVG: 219150 3.34269e+13 -2.73279e+08 1945.97 -4.69634e+13 7.70914e+07 -1314.46 3.72944e+13 3.94996e+07 14152.8 GPRESSAVG: 219150 3.34269e+13 -2.73279e+08 1955.19 -4.69634e+13 7.70914e+07 -1318.64 3.72944e+13 3.94996e+07 14151.2 ENERGY: 219150 7260.2080 13069.1663 5816.3526 86.2841 -31437.3702 99999999.9999 0.0000 0.0000 8372.4452 99999999.9999 298.9361 99999999.9999 99999999.9999 300.6258 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219200 3.34269e+13 -2.73279e+08 2775.57 -4.69634e+13 7.7091e+07 -563.881 3.72944e+13 3.94998e+07 14203.1 GPRESSURE: 219200 3.34269e+13 -2.73279e+08 2670.37 -4.69634e+13 7.7091e+07 -498.854 3.72944e+13 3.94999e+07 14237.4 PRESSAVG: 219200 3.34269e+13 -2.73279e+08 2025.18 -4.69634e+13 7.70916e+07 -1036.6 3.72944e+13 3.94992e+07 14336.7 GPRESSAVG: 219200 3.34269e+13 -2.73279e+08 2015.86 -4.69634e+13 7.70916e+07 -1034.61 3.72944e+13 3.94992e+07 14331.7 ENERGY: 219200 7178.9233 13052.4971 5817.9598 90.6316 -31463.4879 99999999.9999 0.0000 0.0000 8448.5286 99999999.9999 301.6527 99999999.9999 99999999.9999 300.0936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219250 3.34269e+13 -2.73278e+08 2584.32 -4.69634e+13 7.70902e+07 -1111.37 3.72944e+13 3.94993e+07 14991 GPRESSURE: 219250 3.34269e+13 -2.73278e+08 2638.12 -4.69634e+13 7.70902e+07 -1071.73 3.72944e+13 3.94992e+07 15027.9 PRESSAVG: 219250 3.34269e+13 -2.73278e+08 1992.56 -4.69634e+13 7.70912e+07 -1166.13 3.72944e+13 3.9499e+07 14350.6 GPRESSAVG: 219250 3.34269e+13 -2.73278e+08 1994.52 -4.69634e+13 7.70912e+07 -1161.02 3.72944e+13 3.9499e+07 14346.3 ENERGY: 219250 7185.5962 13140.0935 5834.0188 90.8819 -31497.5862 99999999.9999 0.0000 0.0000 8322.1865 99999999.9999 297.1417 99999999.9999 99999999.9999 300.8056 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219300 3.34269e+13 -2.73279e+08 2359.19 -4.69634e+13 7.7092e+07 -1060.38 3.72944e+13 3.95008e+07 14092.1 GPRESSURE: 219300 3.34269e+13 -2.73279e+08 2332.17 -4.69634e+13 7.7092e+07 -1070.49 3.72944e+13 3.95008e+07 14087.2 PRESSAVG: 219300 3.34269e+13 -2.73279e+08 2119.6 -4.69634e+13 7.70919e+07 -1303.98 3.72944e+13 3.94992e+07 14143.9 GPRESSAVG: 219300 3.34269e+13 -2.73279e+08 2120.26 -4.69634e+13 7.70919e+07 -1307.63 3.72944e+13 3.94992e+07 14140.4 ENERGY: 219300 7139.2194 13058.9512 5862.5368 105.4170 -31506.3368 99999999.9999 0.0000 0.0000 8456.9530 99999999.9999 301.9535 99999999.9999 99999999.9999 301.0935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219350 3.34269e+13 -2.73279e+08 1704.62 -4.69634e+13 7.70917e+07 -1307.23 3.72944e+13 3.94981e+07 13639 GPRESSURE: 219350 3.34269e+13 -2.73279e+08 1689.4 -4.69634e+13 7.70917e+07 -1261.65 3.72944e+13 3.94981e+07 13658.8 PRESSAVG: 219350 3.34269e+13 -2.73279e+08 1750.1 -4.69634e+13 7.70918e+07 -1128.73 3.72944e+13 3.94993e+07 14230.7 GPRESSAVG: 219350 3.34269e+13 -2.73279e+08 1750.14 -4.69634e+13 7.70918e+07 -1130.11 3.72944e+13 3.94993e+07 14227 ENERGY: 219350 7238.5936 13030.6792 5770.4589 87.8201 -31471.9251 99999999.9999 0.0000 0.0000 8461.2774 99999999.9999 302.1079 99999999.9999 99999999.9999 301.6221 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219400 3.34269e+13 -2.73279e+08 1852.67 -4.69634e+13 7.70908e+07 -1345.13 3.72944e+13 3.94998e+07 14065.8 GPRESSURE: 219400 3.34269e+13 -2.73279e+08 1848.53 -4.69634e+13 7.70909e+07 -1386.39 3.72944e+13 3.94999e+07 14067.8 PRESSAVG: 219400 3.34269e+13 -2.73279e+08 2031.43 -4.69634e+13 7.70915e+07 -1178.67 3.72944e+13 3.94991e+07 14151.8 GPRESSAVG: 219400 3.34269e+13 -2.73279e+08 2031.38 -4.69634e+13 7.70915e+07 -1176.62 3.72944e+13 3.94991e+07 14153.1 ENERGY: 219400 7221.7743 13055.9356 5776.3262 104.0133 -31496.1192 99999999.9999 0.0000 0.0000 8324.8501 99999999.9999 297.2368 99999999.9999 99999999.9999 300.4076 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219450 3.34269e+13 -2.73279e+08 1171.05 -4.69634e+13 7.70924e+07 -1698.28 3.72944e+13 3.94985e+07 14310.6 GPRESSURE: 219450 3.34269e+13 -2.73279e+08 1139.71 -4.69634e+13 7.70924e+07 -1750.19 3.72944e+13 3.94985e+07 14309.1 PRESSAVG: 219450 3.34269e+13 -2.73279e+08 1920.88 -4.69634e+13 7.70913e+07 -1665.52 3.72944e+13 3.94997e+07 14198.9 GPRESSAVG: 219450 3.34269e+13 -2.73279e+08 1925.17 -4.69634e+13 7.70913e+07 -1672.24 3.72944e+13 3.94997e+07 14194.9 ENERGY: 219450 7170.7245 13002.6379 5831.2023 99.6628 -31488.6016 99999999.9999 0.0000 0.0000 8415.7165 99999999.9999 300.4811 99999999.9999 99999999.9999 299.1998 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219500 3.34269e+13 -2.73278e+08 2150.39 -4.69634e+13 7.70917e+07 -1522.01 3.72944e+13 3.95e+07 14769.3 GPRESSURE: 219500 3.34269e+13 -2.73278e+08 2186.65 -4.69634e+13 7.70917e+07 -1509.2 3.72944e+13 3.95e+07 14743.7 PRESSAVG: 219500 3.34269e+13 -2.73279e+08 1641.69 -4.69634e+13 7.70918e+07 -1299.72 3.72944e+13 3.94994e+07 14240.3 GPRESSAVG: 219500 3.34269e+13 -2.73279e+08 1640.83 -4.69634e+13 7.70918e+07 -1297.57 3.72944e+13 3.94994e+07 14237.5 TIMING: 219500 CPU: 7373.19, 0.0336409/step Wall: 7373.19, 0.0336409/step, 0.294358 hours remaining, 71786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 219500 7175.1528 12966.1246 5834.4184 99.7361 -31470.1071 99999999.9999 0.0000 0.0000 8383.7612 99999999.9999 299.3402 99999999.9999 99999999.9999 299.3416 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219550 3.34269e+13 -2.73279e+08 2498.28 -4.69634e+13 7.70916e+07 -1238.1 3.72944e+13 3.94992e+07 13317 GPRESSURE: 219550 3.34269e+13 -2.73279e+08 2422.42 -4.69634e+13 7.70916e+07 -1290.63 3.72944e+13 3.94991e+07 13295 PRESSAVG: 219550 3.34269e+13 -2.73278e+08 1918.11 -4.69634e+13 7.70914e+07 -1083.4 3.72944e+13 3.94989e+07 14304.8 GPRESSAVG: 219550 3.34269e+13 -2.73278e+08 1914.31 -4.69634e+13 7.70914e+07 -1081.81 3.72944e+13 3.94989e+07 14299.3 ENERGY: 219550 7176.1717 13033.6576 5840.7136 95.2017 -31484.3520 99999999.9999 0.0000 0.0000 8451.0323 99999999.9999 301.7421 99999999.9999 99999999.9999 300.7836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219600 3.34269e+13 -2.73279e+08 1455.01 -4.69634e+13 7.70913e+07 -1164 3.72944e+13 3.94994e+07 14037.5 GPRESSURE: 219600 3.34269e+13 -2.73279e+08 1458.7 -4.69634e+13 7.70913e+07 -1175.62 3.72944e+13 3.94993e+07 14038.6 PRESSAVG: 219600 3.34269e+13 -2.73279e+08 2050.19 -4.69634e+13 7.70915e+07 -1062.25 3.72944e+13 3.94998e+07 14050.1 GPRESSAVG: 219600 3.34269e+13 -2.73279e+08 2054.12 -4.69634e+13 7.70915e+07 -1064.67 3.72944e+13 3.94998e+07 14048.8 ENERGY: 219600 7203.7709 13156.5695 5776.6118 93.6232 -31462.4312 99999999.9999 0.0000 0.0000 8374.5583 99999999.9999 299.0116 99999999.9999 99999999.9999 300.5373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219650 3.34269e+13 -2.73279e+08 1719.27 -4.69634e+13 7.70912e+07 -1509.33 3.72944e+13 3.95e+07 13846.6 GPRESSURE: 219650 3.34269e+13 -2.73279e+08 1734.01 -4.69634e+13 7.70913e+07 -1483.37 3.72944e+13 3.94998e+07 13853.1 PRESSAVG: 219650 3.34269e+13 -2.73278e+08 1846.33 -4.69634e+13 7.70917e+07 -1422.61 3.72944e+13 3.94994e+07 14297.7 GPRESSAVG: 219650 3.34269e+13 -2.73278e+08 1848.01 -4.69634e+13 7.70917e+07 -1421.42 3.72944e+13 3.94994e+07 14291.8 ENERGY: 219650 7187.3307 12957.2917 5793.1490 86.5431 -31429.5553 99999999.9999 0.0000 0.0000 8495.3314 99999999.9999 303.3238 99999999.9999 99999999.9999 299.3923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219700 3.34269e+13 -2.73279e+08 2184.47 -4.69634e+13 7.70909e+07 -1088.19 3.72944e+13 3.95002e+07 15224.5 GPRESSURE: 219700 3.34269e+13 -2.7328e+08 2178.05 -4.69634e+13 7.7091e+07 -1087.94 3.72944e+13 3.95001e+07 15223.5 PRESSAVG: 219700 3.34269e+13 -2.73279e+08 1934.44 -4.69634e+13 7.70916e+07 -1373.74 3.72944e+13 3.94992e+07 14330.8 GPRESSAVG: 219700 3.34269e+13 -2.73279e+08 1933.8 -4.69634e+13 7.70916e+07 -1368.18 3.72944e+13 3.94992e+07 14329.2 ENERGY: 219700 7241.4266 13104.8258 5802.1198 82.9106 -31482.7002 99999999.9999 0.0000 0.0000 8307.5458 99999999.9999 296.6189 99999999.9999 99999999.9999 300.5300 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219750 3.34269e+13 -2.73279e+08 2159.84 -4.69634e+13 7.70925e+07 -1190.94 3.72944e+13 3.95e+07 13528.5 GPRESSURE: 219750 3.34269e+13 -2.73279e+08 2189.33 -4.69634e+13 7.70925e+07 -1131.32 3.72944e+13 3.94999e+07 13523.3 PRESSAVG: 219750 3.34269e+13 -2.73279e+08 2083.35 -4.69634e+13 7.70916e+07 -1122.22 3.72944e+13 3.94992e+07 14325.7 GPRESSAVG: 219750 3.34269e+13 -2.73279e+08 2082.92 -4.69634e+13 7.70916e+07 -1124.13 3.72944e+13 3.94992e+07 14323.2 ENERGY: 219750 7147.6115 13027.4741 5850.7943 85.4870 -31490.1981 99999999.9999 0.0000 0.0000 8471.0420 99999999.9999 302.4565 99999999.9999 99999999.9999 299.6718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219800 3.34269e+13 -2.73278e+08 1721.78 -4.69634e+13 7.70923e+07 -1352.03 3.72944e+13 3.94995e+07 14629.8 GPRESSURE: 219800 3.34269e+13 -2.73278e+08 1788.83 -4.69634e+13 7.70923e+07 -1365.99 3.72944e+13 3.94996e+07 14665.9 PRESSAVG: 219800 3.34269e+13 -2.73278e+08 1667.89 -4.69634e+13 7.70918e+07 -999.024 3.72944e+13 3.94992e+07 14363.7 GPRESSAVG: 219800 3.34269e+13 -2.73278e+08 1662.1 -4.69634e+13 7.70918e+07 -1000.25 3.72944e+13 3.94993e+07 14357.1 ENERGY: 219800 7218.1662 13094.9445 5847.7176 87.6706 -31487.0491 99999999.9999 0.0000 0.0000 8367.4033 99999999.9999 298.7561 99999999.9999 99999999.9999 300.4548 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219850 3.34269e+13 -2.73279e+08 1998.75 -4.69634e+13 7.70922e+07 -2007.2 3.72944e+13 3.94997e+07 14584 GPRESSURE: 219850 3.34269e+13 -2.73279e+08 2013.28 -4.69634e+13 7.70921e+07 -2015.27 3.72944e+13 3.94997e+07 14671.9 PRESSAVG: 219850 3.34269e+13 -2.73279e+08 1849.2 -4.69634e+13 7.70918e+07 -1300.78 3.72944e+13 3.94992e+07 14537.4 GPRESSAVG: 219850 3.34269e+13 -2.73279e+08 1853.83 -4.69634e+13 7.70918e+07 -1305.41 3.72944e+13 3.94992e+07 14532.7 ENERGY: 219850 7138.4316 13061.9683 5798.7483 81.3073 -31465.2763 99999999.9999 0.0000 0.0000 8529.9278 99999999.9999 304.5590 99999999.9999 99999999.9999 300.6991 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219900 3.34269e+13 -2.73279e+08 1021.94 -4.69634e+13 7.70915e+07 -1035.88 3.72944e+13 3.94998e+07 14931 GPRESSURE: 219900 3.34269e+13 -2.73279e+08 1027.93 -4.69634e+13 7.70915e+07 -1059.67 3.72944e+13 3.95e+07 15037.8 PRESSAVG: 219900 3.34269e+13 -2.73279e+08 1972.8 -4.69634e+13 7.70913e+07 -1257.9 3.72944e+13 3.94996e+07 14260.3 GPRESSAVG: 219900 3.34269e+13 -2.73279e+08 1972.98 -4.69634e+13 7.70913e+07 -1253.46 3.72944e+13 3.94996e+07 14260.2 ENERGY: 219900 7169.2405 13031.5345 5756.5020 91.8085 -31469.3707 99999999.9999 0.0000 0.0000 8429.9193 99999999.9999 300.9882 99999999.9999 99999999.9999 301.0096 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 219950 3.34269e+13 -2.73278e+08 2302.43 -4.69634e+13 7.70923e+07 -843.881 3.72944e+13 3.94996e+07 14281.3 GPRESSURE: 219950 3.34269e+13 -2.73278e+08 2216.25 -4.69634e+13 7.70923e+07 -875.862 3.72944e+13 3.94996e+07 14327.9 PRESSAVG: 219950 3.34269e+13 -2.73278e+08 1773.96 -4.69634e+13 7.70918e+07 -1227.12 3.72944e+13 3.9499e+07 14147.5 GPRESSAVG: 219950 3.34269e+13 -2.73278e+08 1773.56 -4.69634e+13 7.70918e+07 -1226.86 3.72944e+13 3.9499e+07 14140.5 ENERGY: 219950 7142.8147 13017.7509 5783.5917 89.7458 -31478.4764 99999999.9999 0.0000 0.0000 8392.8279 99999999.9999 299.6639 99999999.9999 99999999.9999 300.5073 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220000 3.34269e+13 -2.73279e+08 1925.06 -4.69634e+13 7.70911e+07 -991.758 3.72944e+13 3.94988e+07 13770 GPRESSURE: 220000 3.34269e+13 -2.73278e+08 1945.27 -4.69634e+13 7.70911e+07 -962.477 3.72944e+13 3.94987e+07 13823.9 PRESSAVG: 220000 3.34269e+13 -2.73279e+08 2011.64 -4.69634e+13 7.70912e+07 -1441.82 3.72944e+13 3.94996e+07 14002.2 GPRESSAVG: 220000 3.34269e+13 -2.73279e+08 2008.57 -4.69634e+13 7.70912e+07 -1442.53 3.72944e+13 3.94996e+07 14003.3 TIMING: 220000 CPU: 7390.14, 0.0338956/step Wall: 7390.14, 0.0338956/step, 0.291879 hours remaining, 71995 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 7216.8959 13099.0303 5791.8074 90.5277 -31490.5614 99999999.9999 0.0000 0.0000 8400.7119 99999999.9999 299.9454 99999999.9999 99999999.9999 300.4202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 PRESSURE: 220050 3.34269e+13 -2.73279e+08 1971.3 -4.69634e+13 7.70916e+07 -1643.87 3.72944e+13 3.94995e+07 14796.5 GPRESSURE: 220050 3.34269e+13 -2.73279e+08 1932.48 -4.69634e+13 7.70916e+07 -1605.58 3.72944e+13 3.94995e+07 14785.8 PRESSAVG: 220050 3.34269e+13 -2.73279e+08 1981.02 -4.69634e+13 7.70914e+07 -1506.96 3.72944e+13 3.95001e+07 14966.4 GPRESSAVG: 220050 3.34269e+13 -2.73279e+08 1981.15 -4.69634e+13 7.70913e+07 -1504.93 3.72944e+13 3.95001e+07 14964.1 ENERGY: 220050 7170.9975 13000.7633 5734.7406 94.1198 -31445.6792 99999999.9999 0.0000 0.0000 8515.3397 99999999.9999 304.0382 99999999.9999 99999999.9999 300.0781 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220100 3.34269e+13 -2.73278e+08 2059.29 -4.69634e+13 7.70924e+07 -1987.05 3.72944e+13 3.94986e+07 14593.3 GPRESSURE: 220100 3.34269e+13 -2.73278e+08 2094.8 -4.69634e+13 7.70925e+07 -1988.59 3.72944e+13 3.94986e+07 14594.4 PRESSAVG: 220100 3.34269e+13 -2.73279e+08 1885.08 -4.69634e+13 7.70917e+07 -1301.37 3.72944e+13 3.94991e+07 14081.1 GPRESSAVG: 220100 3.34269e+13 -2.73279e+08 1885.3 -4.69634e+13 7.70917e+07 -1302.8 3.72944e+13 3.94991e+07 14073 ENERGY: 220100 7202.5734 13189.7721 5822.2206 89.1888 -31484.8298 99999999.9999 0.0000 0.0000 8337.6499 99999999.9999 297.6938 99999999.9999 99999999.9999 299.9671 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220150 3.34269e+13 -2.73278e+08 1869.92 -4.69634e+13 7.70911e+07 -1356.91 3.72944e+13 3.95013e+07 13541.6 GPRESSURE: 220150 3.34269e+13 -2.73278e+08 1831.6 -4.69634e+13 7.70911e+07 -1337.77 3.72944e+13 3.95013e+07 13573.4 PRESSAVG: 220150 3.34269e+13 -2.73279e+08 1946.83 -4.69634e+13 7.70917e+07 -1207.6 3.72944e+13 3.94997e+07 14143.7 GPRESSAVG: 220150 3.34269e+13 -2.73279e+08 1944.85 -4.69634e+13 7.70917e+07 -1209.47 3.72944e+13 3.94997e+07 14142.7 ENERGY: 220150 7181.4500 13069.7368 5812.6211 95.7224 -31478.4407 99999999.9999 0.0000 0.0000 8448.4423 99999999.9999 301.6496 99999999.9999 99999999.9999 300.7572 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220200 3.34269e+13 -2.73278e+08 1340.1 -4.69634e+13 7.70912e+07 -838.382 3.72944e+13 3.94989e+07 13479.5 GPRESSURE: 220200 3.34269e+13 -2.73278e+08 1361.26 -4.69634e+13 7.70912e+07 -832.934 3.72944e+13 3.94989e+07 13428.7 PRESSAVG: 220200 3.34269e+13 -2.73279e+08 1837.02 -4.69634e+13 7.70914e+07 -1148.79 3.72944e+13 3.94993e+07 14517.2 GPRESSAVG: 220200 3.34269e+13 -2.73279e+08 1838.36 -4.69634e+13 7.70913e+07 -1144.97 3.72944e+13 3.94993e+07 14510.5 ENERGY: 220200 7184.8667 13055.1829 5793.1521 76.4662 -31450.5990 99999999.9999 0.0000 0.0000 8450.2923 99999999.9999 301.7157 99999999.9999 99999999.9999 299.9458 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220250 3.34269e+13 -2.73279e+08 1701.2 -4.69634e+13 7.70909e+07 -1246.33 3.72944e+13 3.94993e+07 14258.8 GPRESSURE: 220250 3.34269e+13 -2.73279e+08 1701.61 -4.69634e+13 7.70909e+07 -1257.65 3.72944e+13 3.94993e+07 14284.7 PRESSAVG: 220250 3.34269e+13 -2.73278e+08 1838.42 -4.69634e+13 7.70915e+07 -1198.34 3.72944e+13 3.94995e+07 14045.7 GPRESSAVG: 220250 3.34269e+13 -2.73278e+08 1838.58 -4.69634e+13 7.70915e+07 -1198.28 3.72944e+13 3.94995e+07 14043.7 ENERGY: 220250 7137.2404 13026.2243 5847.1506 86.3940 -31453.3095 99999999.9999 0.0000 0.0000 8373.2928 99999999.9999 298.9664 99999999.9999 99999999.9999 299.9828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220300 3.34269e+13 -2.73279e+08 1623.19 -4.69634e+13 7.70915e+07 -1541.49 3.72944e+13 3.94993e+07 14988.5 GPRESSURE: 220300 3.34269e+13 -2.73279e+08 1643.29 -4.69634e+13 7.70915e+07 -1594.55 3.72944e+13 3.94993e+07 14940.4 PRESSAVG: 220300 3.34269e+13 -2.73279e+08 1770.58 -4.69634e+13 7.7092e+07 -1296.08 3.72944e+13 3.94992e+07 14360.8 GPRESSAVG: 220300 3.34269e+13 -2.73279e+08 1770.34 -4.69634e+13 7.7092e+07 -1301.9 3.72944e+13 3.94992e+07 14356.3 ENERGY: 220300 7185.3911 13080.4001 5828.4817 84.5492 -31506.6029 99999999.9999 0.0000 0.0000 8312.1368 99999999.9999 296.7829 99999999.9999 99999999.9999 298.6909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220350 3.34269e+13 -2.73278e+08 2556.64 -4.69634e+13 7.70924e+07 -1299.11 3.72944e+13 3.94989e+07 14073 GPRESSURE: 220350 3.34269e+13 -2.73278e+08 2544.77 -4.69634e+13 7.70924e+07 -1305.96 3.72944e+13 3.94989e+07 14100.5 PRESSAVG: 220350 3.34269e+13 -2.73279e+08 1977.09 -4.69634e+13 7.70919e+07 -1285.82 3.72944e+13 3.94994e+07 14121.5 GPRESSAVG: 220350 3.34269e+13 -2.73279e+08 1980.29 -4.69634e+13 7.70919e+07 -1283.5 3.72944e+13 3.94994e+07 14117 ENERGY: 220350 7153.8433 13006.1780 5798.9507 92.8788 -31517.3850 99999999.9999 0.0000 0.0000 8416.5866 99999999.9999 300.5122 99999999.9999 99999999.9999 299.2614 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7429.63 LOAD: AVG 3.02413 MAX 3.27462 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.98174 LDB: TIME 7429.63 LOAD: AVG 3.02413 MAX 3.08179 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.98174 PRESSURE: 220400 3.34269e+13 -2.73279e+08 1988.99 -4.69634e+13 7.70918e+07 -1747.74 3.72944e+13 3.94991e+07 13795.1 GPRESSURE: 220400 3.34269e+13 -2.73279e+08 2025.74 -4.69634e+13 7.70918e+07 -1802.59 3.72944e+13 3.94991e+07 13810.6 PRESSAVG: 220400 3.34269e+13 -2.73279e+08 2396.84 -4.69634e+13 7.70913e+07 -1178.83 3.72944e+13 3.94993e+07 13991.2 GPRESSAVG: 220400 3.34269e+13 -2.73279e+08 2397.59 -4.69634e+13 7.70913e+07 -1182.23 3.72944e+13 3.94993e+07 13989.4 ENERGY: 220400 7201.7622 12990.8932 5835.4154 95.0440 -31488.2221 99999999.9999 0.0000 0.0000 8412.1109 99999999.9999 300.3524 99999999.9999 99999999.9999 298.6877 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220450 3.34269e+13 -2.73278e+08 1835.68 -4.69634e+13 7.70917e+07 -2066.68 3.72944e+13 3.94995e+07 13878.8 GPRESSURE: 220450 3.34269e+13 -2.73278e+08 1838.21 -4.69634e+13 7.70917e+07 -2027.1 3.72944e+13 3.94994e+07 13906.3 PRESSAVG: 220450 3.34269e+13 -2.73278e+08 1645.27 -4.69634e+13 7.70916e+07 -1236.73 3.72944e+13 3.94992e+07 14531.1 GPRESSAVG: 220450 3.34269e+13 -2.73278e+08 1640.24 -4.69634e+13 7.70916e+07 -1233.82 3.72944e+13 3.94992e+07 14525.7 ENERGY: 220450 7201.2689 12953.9389 5884.2290 88.8388 -31465.0936 99999999.9999 0.0000 0.0000 8351.0021 99999999.9999 298.1705 99999999.9999 99999999.9999 298.2091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220500 3.34269e+13 -2.73279e+08 1898.08 -4.69634e+13 7.7092e+07 -1179.95 3.72944e+13 3.94995e+07 15173.7 GPRESSURE: 220500 3.34269e+13 -2.73279e+08 1903.56 -4.69634e+13 7.70919e+07 -1236.47 3.72944e+13 3.94994e+07 15242.4 PRESSAVG: 220500 3.34269e+13 -2.73279e+08 1809.51 -4.69634e+13 7.70918e+07 -1154.83 3.72944e+13 3.94993e+07 14342.6 GPRESSAVG: 220500 3.34269e+13 -2.73278e+08 1813.05 -4.69634e+13 7.70918e+07 -1159.9 3.72944e+13 3.94993e+07 14337.7 TIMING: 220500 CPU: 7407.06, 0.0338365/step Wall: 7407.06, 0.0338364/step, 0.28667 hours remaining, 71823 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220500 7245.4067 13036.2654 5764.0049 86.5486 -31457.6226 99999999.9999 0.0000 0.0000 8412.2041 99999999.9999 300.3557 99999999.9999 99999999.9999 298.6653 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220550 3.34269e+13 -2.73279e+08 2077.51 -4.69634e+13 7.70911e+07 -1473.57 3.72944e+13 3.94977e+07 13763.5 GPRESSURE: 220550 3.34269e+13 -2.73279e+08 2004.16 -4.69634e+13 7.70911e+07 -1531.06 3.72944e+13 3.94976e+07 13783.5 PRESSAVG: 220550 3.34269e+13 -2.73279e+08 1675.04 -4.69634e+13 7.70917e+07 -1404.7 3.72944e+13 3.94996e+07 14267.8 GPRESSAVG: 220550 3.34269e+13 -2.73279e+08 1672.31 -4.69634e+13 7.70917e+07 -1406.85 3.72944e+13 3.94996e+07 14267.9 ENERGY: 220550 7185.4703 12949.8319 5795.8535 89.3703 -31478.0429 99999999.9999 0.0000 0.0000 8495.3092 99999999.9999 303.3230 99999999.9999 99999999.9999 299.2899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220600 3.34269e+13 -2.73279e+08 2227.76 -4.69634e+13 7.7091e+07 -1454.05 3.72944e+13 3.94993e+07 14443.2 GPRESSURE: 220600 3.34269e+13 -2.73279e+08 2249.48 -4.69634e+13 7.70909e+07 -1447.45 3.72944e+13 3.94993e+07 14421.6 PRESSAVG: 220600 3.34269e+13 -2.73279e+08 2057.4 -4.69634e+13 7.70912e+07 -1241.77 3.72944e+13 3.94995e+07 14658.2 GPRESSAVG: 220600 3.34269e+13 -2.73279e+08 2059.47 -4.69634e+13 7.70912e+07 -1238.57 3.72944e+13 3.94995e+07 14651 ENERGY: 220600 7218.6267 13000.5200 5838.0448 102.6053 -31472.6795 99999999.9999 0.0000 0.0000 8320.2605 99999999.9999 297.0729 99999999.9999 99999999.9999 299.2212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220650 3.34269e+13 -2.73278e+08 1777.81 -4.69634e+13 7.7091e+07 -1632.79 3.72944e+13 3.94983e+07 14327 GPRESSURE: 220650 3.34269e+13 -2.73278e+08 1798.48 -4.69634e+13 7.7091e+07 -1656.22 3.72944e+13 3.94984e+07 14296.8 PRESSAVG: 220650 3.34269e+13 -2.73278e+08 2010.39 -4.69634e+13 7.70913e+07 -1563.84 3.72944e+13 3.94986e+07 14378 GPRESSAVG: 220650 3.34269e+13 -2.73278e+08 2011.41 -4.69634e+13 7.70913e+07 -1562.95 3.72944e+13 3.94986e+07 14373.7 ENERGY: 220650 7235.0369 12963.4578 5819.0382 101.9691 -31487.7325 99999999.9999 0.0000 0.0000 8321.3629 99999999.9999 297.1123 99999999.9999 99999999.9999 297.8216 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220700 3.34269e+13 -2.73279e+08 1544.43 -4.69634e+13 7.70922e+07 -1072.29 3.72944e+13 3.94988e+07 13919.7 GPRESSURE: 220700 3.34269e+13 -2.73279e+08 1501.84 -4.69634e+13 7.70921e+07 -1143.5 3.72944e+13 3.94987e+07 13956.3 PRESSAVG: 220700 3.34269e+13 -2.73279e+08 2101.76 -4.69634e+13 7.70917e+07 -1231.56 3.72944e+13 3.95e+07 14299.5 GPRESSAVG: 220700 3.34269e+13 -2.73279e+08 2100.16 -4.69634e+13 7.70917e+07 -1234.06 3.72944e+13 3.95e+07 14294.4 ENERGY: 220700 7170.2526 13029.4650 5816.1934 94.2477 -31460.3026 99999999.9999 0.0000 0.0000 8317.0965 99999999.9999 296.9599 99999999.9999 99999999.9999 296.7272 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220750 3.34269e+13 -2.73279e+08 1990.36 -4.69634e+13 7.70912e+07 -1240.1 3.72944e+13 3.9497e+07 15020.1 GPRESSURE: 220750 3.34269e+13 -2.73279e+08 1946.52 -4.69634e+13 7.70913e+07 -1251.57 3.72944e+13 3.94969e+07 14968.2 PRESSAVG: 220750 3.34269e+13 -2.73279e+08 1997.74 -4.69634e+13 7.70916e+07 -1236.69 3.72944e+13 3.9499e+07 14179 GPRESSAVG: 220750 3.34269e+13 -2.73279e+08 1995.11 -4.69634e+13 7.70916e+07 -1239.13 3.72944e+13 3.9499e+07 14178 ENERGY: 220750 7202.8801 12963.4585 5797.4913 103.9532 -31487.5179 99999999.9999 0.0000 0.0000 8331.0986 99999999.9999 297.4599 99999999.9999 99999999.9999 297.5874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220800 3.34269e+13 -2.73279e+08 2349.13 -4.69634e+13 7.70907e+07 -1657.78 3.72944e+13 3.95009e+07 13727.8 GPRESSURE: 220800 3.34269e+13 -2.73279e+08 2447.7 -4.69634e+13 7.70907e+07 -1691.06 3.72944e+13 3.9501e+07 13741.5 PRESSAVG: 220800 3.34269e+13 -2.73279e+08 1936.34 -4.69634e+13 7.70914e+07 -1362.1 3.72944e+13 3.94991e+07 14504.2 GPRESSAVG: 220800 3.34269e+13 -2.73279e+08 1939.98 -4.69634e+13 7.70914e+07 -1358.37 3.72944e+13 3.94991e+07 14502.1 ENERGY: 220800 7216.6348 12930.5076 5802.2511 93.3629 -31465.4682 99999999.9999 0.0000 0.0000 8388.6696 99999999.9999 299.5154 99999999.9999 99999999.9999 298.8181 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220850 3.34269e+13 -2.73278e+08 1395.53 -4.69634e+13 7.70919e+07 -1940.46 3.72944e+13 3.95006e+07 14226.4 GPRESSURE: 220850 3.34269e+13 -2.73278e+08 1376.05 -4.69634e+13 7.70919e+07 -1924.57 3.72944e+13 3.95006e+07 14339.3 PRESSAVG: 220850 3.34269e+13 -2.73279e+08 1498.09 -4.69634e+13 7.70915e+07 -1386.4 3.72944e+13 3.94995e+07 14217.2 GPRESSAVG: 220850 3.34269e+13 -2.73279e+08 1499.63 -4.69634e+13 7.70915e+07 -1387.26 3.72944e+13 3.94995e+07 14218.2 ENERGY: 220850 7181.8658 12991.6426 5850.6967 87.6092 -31472.7422 99999999.9999 0.0000 0.0000 8355.1202 99999999.9999 298.3176 99999999.9999 99999999.9999 298.4869 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220900 3.34269e+13 -2.73279e+08 2479.54 -4.69634e+13 7.70916e+07 -1669.35 3.72944e+13 3.94998e+07 15483.4 GPRESSURE: 220900 3.34269e+13 -2.73279e+08 2517.71 -4.69634e+13 7.70916e+07 -1646.68 3.72944e+13 3.94997e+07 15367.8 PRESSAVG: 220900 3.34269e+13 -2.73279e+08 2196.66 -4.69634e+13 7.70918e+07 -1315.13 3.72944e+13 3.94994e+07 14512.9 GPRESSAVG: 220900 3.34269e+13 -2.73279e+08 2197.81 -4.69634e+13 7.70918e+07 -1311.12 3.72944e+13 3.94994e+07 14506.5 ENERGY: 220900 7247.0846 13011.0104 5852.7836 92.2902 -31464.7097 99999999.9999 0.0000 0.0000 8346.8076 99999999.9999 298.0208 99999999.9999 99999999.9999 298.0171 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 220950 3.34269e+13 -2.73279e+08 1513.35 -4.69634e+13 7.70923e+07 -1301.39 3.72944e+13 3.94977e+07 13716.1 GPRESSURE: 220950 3.34269e+13 -2.73279e+08 1464.74 -4.69634e+13 7.70923e+07 -1329.4 3.72944e+13 3.94977e+07 13657.3 PRESSAVG: 220950 3.34269e+13 -2.73278e+08 1635.09 -4.69634e+13 7.70916e+07 -1367.5 3.72944e+13 3.94992e+07 14341.2 GPRESSAVG: 220950 3.34269e+13 -2.73278e+08 1632.02 -4.69634e+13 7.70916e+07 -1369.56 3.72944e+13 3.94992e+07 14333.5 ENERGY: 220950 7211.2999 12971.3763 5818.0065 95.3405 -31471.4760 99999999.9999 0.0000 0.0000 8465.1853 99999999.9999 302.2474 99999999.9999 99999999.9999 299.9088 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221000 3.34269e+13 -2.73278e+08 2092.18 -4.69634e+13 7.70917e+07 -1698.97 3.72944e+13 3.95e+07 14295.5 GPRESSURE: 221000 3.34269e+13 -2.73278e+08 2011.16 -4.69634e+13 7.70917e+07 -1601.97 3.72944e+13 3.95001e+07 14332 PRESSAVG: 221000 3.34269e+13 -2.73279e+08 1854.71 -4.69634e+13 7.70916e+07 -1258.06 3.72944e+13 3.94993e+07 14320 GPRESSAVG: 221000 3.34269e+13 -2.73279e+08 1857.48 -4.69634e+13 7.70916e+07 -1253.11 3.72944e+13 3.94993e+07 14319.6 TIMING: 221000 CPU: 7423.98, 0.0338371/step Wall: 7423.98, 0.0338371/step, 0.281976 hours remaining, 71927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 221000 7216.9459 13106.0150 5804.7766 95.7354 -31459.8525 99999999.9999 0.0000 0.0000 8322.7229 99999999.9999 297.1608 99999999.9999 99999999.9999 298.9428 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 WRITING COORDINATES TO DCD FILE AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221050 3.34269e+13 -2.73278e+08 1436.29 -4.69634e+13 7.70911e+07 -1475.55 3.72944e+13 3.94993e+07 14557.3 GPRESSURE: 221050 3.34269e+13 -2.73278e+08 1427.66 -4.69634e+13 7.70911e+07 -1433.26 3.72944e+13 3.94993e+07 14518.7 PRESSAVG: 221050 3.34269e+13 -2.73279e+08 2021.7 -4.69634e+13 7.70915e+07 -1334.87 3.72944e+13 3.94994e+07 14196.1 GPRESSAVG: 221050 3.34269e+13 -2.73279e+08 2021.36 -4.69634e+13 7.70915e+07 -1332.03 3.72944e+13 3.94994e+07 14192.9 ENERGY: 221050 7233.2977 13073.1775 5776.0446 108.8843 -31484.8039 99999999.9999 0.0000 0.0000 8359.8555 99999999.9999 298.4866 99999999.9999 99999999.9999 299.9201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221100 3.34269e+13 -2.73278e+08 2496.24 -4.69634e+13 7.70902e+07 -414.556 3.72944e+13 3.94984e+07 12891.7 GPRESSURE: 221100 3.34269e+13 -2.73278e+08 2512.6 -4.69634e+13 7.70903e+07 -375.025 3.72944e+13 3.94984e+07 12916.5 PRESSAVG: 221100 3.34269e+13 -2.73278e+08 1800.08 -4.69634e+13 7.70915e+07 -1199.92 3.72944e+13 3.94994e+07 14183.1 GPRESSAVG: 221100 3.34269e+13 -2.73278e+08 1797.28 -4.69634e+13 7.70915e+07 -1200.52 3.72944e+13 3.94994e+07 14181.4 ENERGY: 221100 7218.5431 13037.4714 5801.7658 91.6774 -31459.3762 99999999.9999 0.0000 0.0000 8403.9036 99999999.9999 300.0594 99999999.9999 99999999.9999 299.3407 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221150 3.34269e+13 -2.73278e+08 2147.81 -4.69634e+13 7.70907e+07 -718.609 3.72944e+13 3.94984e+07 14937.5 GPRESSURE: 221150 3.34269e+13 -2.73278e+08 2198.32 -4.69634e+13 7.70907e+07 -772.535 3.72944e+13 3.94984e+07 14961.1 PRESSAVG: 221150 3.34269e+13 -2.73279e+08 1771.46 -4.69634e+13 7.70915e+07 -958.633 3.72944e+13 3.94996e+07 14278.6 GPRESSAVG: 221150 3.34269e+13 -2.73279e+08 1775.66 -4.69634e+13 7.70915e+07 -960.859 3.72944e+13 3.94996e+07 14276.5 ENERGY: 221150 7243.4744 13095.5930 5793.0227 93.8117 -31426.7368 99999999.9999 0.0000 0.0000 8385.3698 99999999.9999 299.3976 99999999.9999 99999999.9999 300.5682 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221200 3.34269e+13 -2.73279e+08 1789.15 -4.69634e+13 7.70909e+07 -1764.76 3.72944e+13 3.94998e+07 14936 GPRESSURE: 221200 3.34269e+13 -2.73279e+08 1721.37 -4.69634e+13 7.70909e+07 -1662.36 3.72944e+13 3.94998e+07 14940.3 PRESSAVG: 221200 3.34269e+13 -2.73279e+08 1956.29 -4.69634e+13 7.70912e+07 -1313.95 3.72944e+13 3.94999e+07 14495.2 GPRESSAVG: 221200 3.34269e+13 -2.73279e+08 1951.98 -4.69634e+13 7.70912e+07 -1312.55 3.72944e+13 3.94999e+07 14490.5 ENERGY: 221200 7205.4859 12963.4398 5788.9582 92.5270 -31464.2415 99999999.9999 0.0000 0.0000 8509.6265 99999999.9999 303.8342 99999999.9999 99999999.9999 301.8100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221250 3.34269e+13 -2.73279e+08 1837.9 -4.69634e+13 7.70919e+07 -1875.46 3.72944e+13 3.94994e+07 14226.3 GPRESSURE: 221250 3.34269e+13 -2.73279e+08 1865.81 -4.69634e+13 7.7092e+07 -1860.81 3.72944e+13 3.94994e+07 14205.5 PRESSAVG: 221250 3.34269e+13 -2.73278e+08 1931.75 -4.69634e+13 7.70917e+07 -1532.98 3.72944e+13 3.94992e+07 14241.3 GPRESSAVG: 221250 3.34269e+13 -2.73278e+08 1937.56 -4.69634e+13 7.70917e+07 -1535.26 3.72944e+13 3.94992e+07 14238 ENERGY: 221250 7210.2538 13083.9631 5813.8608 102.8453 -31483.9875 99999999.9999 0.0000 0.0000 8447.5979 99999999.9999 301.6195 99999999.9999 99999999.9999 300.7795 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221300 3.34269e+13 -2.7328e+08 1449.65 -4.69634e+13 7.70918e+07 -1458.17 3.72944e+13 3.94994e+07 15235.8 GPRESSURE: 221300 3.34269e+13 -2.7328e+08 1377.16 -4.69634e+13 7.70917e+07 -1429.39 3.72944e+13 3.94995e+07 15209.9 PRESSAVG: 221300 3.34269e+13 -2.73279e+08 1815.16 -4.69634e+13 7.70916e+07 -1392.64 3.72944e+13 3.94996e+07 14298.4 GPRESSAVG: 221300 3.34269e+13 -2.73279e+08 1810.34 -4.69634e+13 7.70916e+07 -1386.88 3.72944e+13 3.94996e+07 14294.8 ENERGY: 221300 7182.4670 13118.7819 5828.6337 99.8059 -31466.7866 99999999.9999 0.0000 0.0000 8411.0922 99999999.9999 300.3160 99999999.9999 99999999.9999 300.7857 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221350 3.34269e+13 -2.73278e+08 2470.83 -4.69634e+13 7.70914e+07 -2547.06 3.72944e+13 3.94995e+07 13747.2 GPRESSURE: 221350 3.34269e+13 -2.73278e+08 2362.79 -4.69634e+13 7.70915e+07 -2551.99 3.72944e+13 3.94994e+07 13762.4 PRESSAVG: 221350 3.34269e+13 -2.73279e+08 2031.16 -4.69634e+13 7.70911e+07 -1265.8 3.72944e+13 3.94994e+07 14489.5 GPRESSAVG: 221350 3.34269e+13 -2.73279e+08 2025.54 -4.69634e+13 7.70911e+07 -1265.19 3.72944e+13 3.94994e+07 14481.7 ENERGY: 221350 7219.5253 13009.1255 5813.6901 93.0193 -31463.2050 99999999.9999 0.0000 0.0000 8448.2542 99999999.9999 301.6429 99999999.9999 99999999.9999 301.2160 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221400 3.34269e+13 -2.73279e+08 1184.16 -4.69634e+13 7.70916e+07 -730.539 3.72944e+13 3.94989e+07 14907.4 GPRESSURE: 221400 3.34269e+13 -2.73279e+08 1209.54 -4.69634e+13 7.70917e+07 -688.598 3.72944e+13 3.9499e+07 14865.1 PRESSAVG: 221400 3.34269e+13 -2.73279e+08 1881.84 -4.69634e+13 7.70915e+07 -1387.55 3.72944e+13 3.94991e+07 14161.9 GPRESSAVG: 221400 3.34269e+13 -2.73279e+08 1882.13 -4.69634e+13 7.70915e+07 -1387.94 3.72944e+13 3.94991e+07 14157.8 ENERGY: 221400 7209.6663 13046.3654 5808.2811 98.0425 -31458.2384 99999999.9999 0.0000 0.0000 8351.6393 99999999.9999 298.1933 99999999.9999 99999999.9999 299.3328 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221450 3.34269e+13 -2.73278e+08 1905.91 -4.69634e+13 7.70919e+07 -1125.28 3.72944e+13 3.94976e+07 13522.8 GPRESSURE: 221450 3.34269e+13 -2.73279e+08 1918.64 -4.69634e+13 7.70919e+07 -1188.67 3.72944e+13 3.94977e+07 13490.9 PRESSAVG: 221450 3.34269e+13 -2.73279e+08 1909.67 -4.69634e+13 7.7092e+07 -1445.69 3.72944e+13 3.94994e+07 14421.7 GPRESSAVG: 221450 3.34269e+13 -2.73279e+08 1916.24 -4.69634e+13 7.7092e+07 -1448.12 3.72944e+13 3.94994e+07 14420.5 ENERGY: 221450 7203.0101 13079.2897 5817.3404 83.1279 -31441.8848 99999999.9999 0.0000 0.0000 8400.1011 99999999.9999 299.9236 99999999.9999 99999999.9999 299.4668 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221500 3.34269e+13 -2.73279e+08 1535.68 -4.69634e+13 7.70911e+07 -1253.14 3.72944e+13 3.94996e+07 14838.9 GPRESSURE: 221500 3.34269e+13 -2.73279e+08 1495.69 -4.69634e+13 7.70912e+07 -1246.5 3.72944e+13 3.94996e+07 14784 PRESSAVG: 221500 3.34269e+13 -2.73279e+08 1973.34 -4.69634e+13 7.70916e+07 -971.481 3.72944e+13 3.94997e+07 14148.6 GPRESSAVG: 221500 3.34269e+13 -2.73279e+08 1968.27 -4.69634e+13 7.70916e+07 -969.157 3.72944e+13 3.94997e+07 14147.1 TIMING: 221500 CPU: 7441.02, 0.0340847/step Wall: 7441.02, 0.0340847/step, 0.279305 hours remaining, 71736 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 221500 7188.8507 12998.8655 5830.0392 95.5792 -31445.2889 99999999.9999 0.0000 0.0000 8455.7504 99999999.9999 301.9105 99999999.9999 99999999.9999 300.8999 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221550 3.34269e+13 -2.73279e+08 1707.57 -4.69634e+13 7.70914e+07 -1322.58 3.72944e+13 3.94992e+07 14032.7 GPRESSURE: 221550 3.34269e+13 -2.73279e+08 1719.86 -4.69634e+13 7.70914e+07 -1280.02 3.72944e+13 3.94992e+07 13974.9 PRESSAVG: 221550 3.34269e+13 -2.73279e+08 1714.37 -4.69634e+13 7.70914e+07 -1208.02 3.72944e+13 3.94996e+07 14488.4 GPRESSAVG: 221550 3.34269e+13 -2.73279e+08 1720.81 -4.69634e+13 7.70914e+07 -1208.63 3.72944e+13 3.94996e+07 14488.4 ENERGY: 221550 7158.9135 12988.2100 5836.5835 100.1081 -31438.0163 99999999.9999 0.0000 0.0000 8466.3868 99999999.9999 302.2903 99999999.9999 99999999.9999 301.4414 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221600 3.34269e+13 -2.73279e+08 1797.82 -4.69634e+13 7.70921e+07 -1888.66 3.72944e+13 3.94994e+07 14950.8 GPRESSURE: 221600 3.34269e+13 -2.73279e+08 1768.93 -4.69634e+13 7.70921e+07 -1888.08 3.72944e+13 3.94993e+07 14931.5 PRESSAVG: 221600 3.34269e+13 -2.73279e+08 1804.05 -4.69634e+13 7.70912e+07 -1386.3 3.72944e+13 3.94996e+07 14416.9 GPRESSAVG: 221600 3.34269e+13 -2.73279e+08 1800.9 -4.69634e+13 7.70912e+07 -1385.56 3.72944e+13 3.94996e+07 14408.1 ENERGY: 221600 7196.4316 13084.7569 5830.7722 99.5033 -31482.0909 99999999.9999 0.0000 0.0000 8374.4690 99999999.9999 299.0084 99999999.9999 99999999.9999 300.5271 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221650 3.34269e+13 -2.73278e+08 1950.29 -4.69634e+13 7.70919e+07 -1327.98 3.72944e+13 3.94993e+07 12679.4 GPRESSURE: 221650 3.34269e+13 -2.73278e+08 2011.83 -4.69634e+13 7.70919e+07 -1421.41 3.72944e+13 3.94992e+07 12697.6 PRESSAVG: 221650 3.34269e+13 -2.73278e+08 1769.95 -4.69634e+13 7.70917e+07 -1449.86 3.72944e+13 3.94988e+07 14266.2 GPRESSAVG: 221650 3.34269e+13 -2.73278e+08 1770 -4.69634e+13 7.70917e+07 -1455.01 3.72944e+13 3.94988e+07 14266.2 ENERGY: 221650 7171.3953 12937.8464 5817.6400 93.8926 -31457.5181 99999999.9999 0.0000 0.0000 8554.0483 99999999.9999 305.4202 99999999.9999 99999999.9999 300.2483 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221700 3.34269e+13 -2.73278e+08 1756.82 -4.69634e+13 7.70921e+07 -1442.78 3.72944e+13 3.95001e+07 14422.8 GPRESSURE: 221700 3.34269e+13 -2.73278e+08 1657.65 -4.69634e+13 7.7092e+07 -1402.07 3.72944e+13 3.95002e+07 14407.4 PRESSAVG: 221700 3.34269e+13 -2.73279e+08 1789.7 -4.69634e+13 7.70919e+07 -1189.81 3.72944e+13 3.94993e+07 13976.7 GPRESSAVG: 221700 3.34269e+13 -2.73279e+08 1786.5 -4.69634e+13 7.70919e+07 -1188.37 3.72944e+13 3.94993e+07 13970.6 ENERGY: 221700 7182.9630 12970.3487 5842.3270 86.0762 -31453.9771 99999999.9999 0.0000 0.0000 8435.6579 99999999.9999 301.1931 99999999.9999 99999999.9999 298.6619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221750 3.34269e+13 -2.73278e+08 1178.5 -4.69634e+13 7.70912e+07 -1269.26 3.72944e+13 3.95001e+07 12720.7 GPRESSURE: 221750 3.34269e+13 -2.73278e+08 1217.93 -4.69634e+13 7.70912e+07 -1234.85 3.72944e+13 3.95001e+07 12682.6 PRESSAVG: 221750 3.34269e+13 -2.73278e+08 2135.73 -4.69634e+13 7.70914e+07 -929.859 3.72944e+13 3.94992e+07 14511.3 GPRESSAVG: 221750 3.34269e+13 -2.73278e+08 2134.69 -4.69634e+13 7.70914e+07 -926.731 3.72944e+13 3.94992e+07 14504.5 ENERGY: 221750 7212.3910 13005.8880 5827.6658 91.9665 -31474.3852 99999999.9999 0.0000 0.0000 8436.9830 99999999.9999 301.2405 99999999.9999 99999999.9999 300.4227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221800 3.34269e+13 -2.73279e+08 1939.26 -4.69634e+13 7.70909e+07 -511.954 3.72944e+13 3.9499e+07 14687.9 GPRESSURE: 221800 3.34269e+13 -2.73279e+08 1983.21 -4.69634e+13 7.70909e+07 -575.377 3.72944e+13 3.94988e+07 14690.9 PRESSAVG: 221800 3.34269e+13 -2.73278e+08 1754.4 -4.69634e+13 7.70917e+07 -975.29 3.72944e+13 3.94989e+07 14081.6 GPRESSAVG: 221800 3.34269e+13 -2.73278e+08 1751.75 -4.69634e+13 7.70917e+07 -975.079 3.72944e+13 3.94989e+07 14078.2 ENERGY: 221800 7204.4832 13043.7231 5796.6101 89.8370 -31468.5781 99999999.9999 0.0000 0.0000 8385.0170 99999999.9999 299.3850 99999999.9999 99999999.9999 299.3340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221850 3.34269e+13 -2.73279e+08 2215.63 -4.69634e+13 7.70916e+07 -1350.1 3.72944e+13 3.94984e+07 15337.6 GPRESSURE: 221850 3.34269e+13 -2.73279e+08 2295.99 -4.69634e+13 7.70916e+07 -1325.58 3.72944e+13 3.94984e+07 15317.2 PRESSAVG: 221850 3.34269e+13 -2.73279e+08 1922.28 -4.69634e+13 7.70918e+07 -992.891 3.72944e+13 3.9499e+07 14623.9 GPRESSAVG: 221850 3.34269e+13 -2.73279e+08 1923.54 -4.69634e+13 7.70918e+07 -994.798 3.72944e+13 3.9499e+07 14621 ENERGY: 221850 7194.9067 13025.6468 5805.4784 102.1859 -31472.3155 99999999.9999 0.0000 0.0000 8295.7140 99999999.9999 296.1965 99999999.9999 99999999.9999 298.3630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221900 3.34269e+13 -2.73279e+08 2129.37 -4.69634e+13 7.70916e+07 -1248.73 3.72944e+13 3.94981e+07 14263.4 GPRESSURE: 221900 3.34269e+13 -2.73279e+08 2203.5 -4.69634e+13 7.70916e+07 -1212.14 3.72944e+13 3.94981e+07 14253.2 PRESSAVG: 221900 3.34269e+13 -2.73279e+08 1895.65 -4.69634e+13 7.70917e+07 -1164.22 3.72944e+13 3.94997e+07 14032.6 GPRESSAVG: 221900 3.34269e+13 -2.73279e+08 1899.13 -4.69634e+13 7.70917e+07 -1157.57 3.72944e+13 3.94997e+07 14028.3 ENERGY: 221900 7222.4823 12970.8113 5802.9460 88.5765 -31466.2673 99999999.9999 0.0000 0.0000 8320.6574 99999999.9999 297.0871 99999999.9999 99999999.9999 298.3188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 221950 3.34269e+13 -2.73279e+08 1787.11 -4.69634e+13 7.70918e+07 -920.458 3.72944e+13 3.95004e+07 14719.1 GPRESSURE: 221950 3.34269e+13 -2.73279e+08 1811.61 -4.69634e+13 7.70918e+07 -978.125 3.72944e+13 3.95004e+07 14707.2 PRESSAVG: 221950 3.34269e+13 -2.73279e+08 2134.89 -4.69634e+13 7.70914e+07 -1486.29 3.72944e+13 3.94994e+07 14498.3 GPRESSAVG: 221950 3.34269e+13 -2.73279e+08 2133.53 -4.69634e+13 7.70914e+07 -1487.09 3.72944e+13 3.94994e+07 14492.5 ENERGY: 221950 7251.1063 13074.9283 5817.9633 99.3834 -31471.3227 99999999.9999 0.0000 0.0000 8383.2106 99999999.9999 299.3205 99999999.9999 99999999.9999 299.3670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222000 3.34269e+13 -2.73278e+08 2180.08 -4.69634e+13 7.7093e+07 -1209.17 3.72944e+13 3.95001e+07 13534.3 GPRESSURE: 222000 3.34269e+13 -2.73278e+08 2167.61 -4.69634e+13 7.7093e+07 -1260.42 3.72944e+13 3.95002e+07 13616 PRESSAVG: 222000 3.34269e+13 -2.73278e+08 1670.12 -4.69634e+13 7.70915e+07 -1510.06 3.72944e+13 3.94995e+07 13981.2 GPRESSAVG: 222000 3.34269e+13 -2.73278e+08 1671.8 -4.69634e+13 7.70915e+07 -1512.63 3.72944e+13 3.94995e+07 13984.9 TIMING: 222000 CPU: 7458, 0.0339635/step Wall: 7458, 0.0339635/step, 0.273595 hours remaining, 71914 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222000 7199.5697 13015.4835 5805.9064 96.0685 -31506.5393 99999999.9999 0.0000 0.0000 8451.5411 99999999.9999 301.7602 99999999.9999 99999999.9999 300.3308 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 WRITING COORDINATES TO DCD FILE AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 222050 3.34269e+13 -2.73279e+08 2598.04 -4.69634e+13 7.7092e+07 -564.721 3.72944e+13 3.95002e+07 15422.5 GPRESSURE: 222050 3.34269e+13 -2.73279e+08 2586.2 -4.69634e+13 7.70919e+07 -513.751 3.72944e+13 3.95003e+07 15416.6 PRESSAVG: 222050 3.34269e+13 -2.73278e+08 1870.35 -4.69634e+13 7.70917e+07 -1025.89 3.72944e+13 3.94992e+07 14495.1 GPRESSAVG: 222050 3.34269e+13 -2.73278e+08 1866.14 -4.69634e+13 7.70917e+07 -1027.7 3.72944e+13 3.94992e+07 14489.6 ENERGY: 222050 7182.1513 13105.1566 5838.8202 93.4730 -31468.6598 99999999.9999 0.0000 0.0000 8313.1572 99999999.9999 296.8193 99999999.9999 99999999.9999 298.7607 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222100 3.34269e+13 -2.73279e+08 1604.89 -4.69634e+13 7.70912e+07 -1342.97 3.72944e+13 3.95002e+07 14261 GPRESSURE: 222100 3.34269e+13 -2.73279e+08 1609.54 -4.69634e+13 7.70913e+07 -1341.9 3.72944e+13 3.95002e+07 14282.1 PRESSAVG: 222100 3.34269e+13 -2.73279e+08 1897.6 -4.69634e+13 7.70918e+07 -1231.6 3.72944e+13 3.94994e+07 14186 GPRESSAVG: 222100 3.34269e+13 -2.73279e+08 1902.12 -4.69634e+13 7.70918e+07 -1229.15 3.72944e+13 3.94995e+07 14186.5 ENERGY: 222100 7151.6478 12998.5124 5805.6626 95.0300 -31503.6417 99999999.9999 0.0000 0.0000 8461.3104 99999999.9999 302.1091 99999999.9999 99999999.9999 299.8889 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222150 3.34269e+13 -2.73279e+08 1292.43 -4.69634e+13 7.70911e+07 -931.385 3.72944e+13 3.94985e+07 14525.2 GPRESSURE: 222150 3.34269e+13 -2.73279e+08 1230.48 -4.69634e+13 7.70911e+07 -945.071 3.72944e+13 3.94985e+07 14513.8 PRESSAVG: 222150 3.34269e+13 -2.73279e+08 1555.62 -4.69634e+13 7.70917e+07 -1409 3.72944e+13 3.95e+07 14320.3 GPRESSAVG: 222150 3.34269e+13 -2.73279e+08 1548.28 -4.69634e+13 7.70917e+07 -1411.22 3.72944e+13 3.95e+07 14311.4 ENERGY: 222150 7170.8567 13036.9034 5762.8059 92.5266 -31467.1735 99999999.9999 0.0000 0.0000 8396.0763 99999999.9999 299.7799 99999999.9999 99999999.9999 299.6043 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222200 3.34269e+13 -2.73279e+08 3079.87 -4.69634e+13 7.70919e+07 -1192.15 3.72944e+13 3.94986e+07 13678.8 GPRESSURE: 222200 3.34269e+13 -2.73279e+08 3030.12 -4.69634e+13 7.70918e+07 -1267.33 3.72944e+13 3.94985e+07 13786.4 PRESSAVG: 222200 3.34269e+13 -2.73279e+08 2233.45 -4.69634e+13 7.70915e+07 -1463.72 3.72944e+13 3.94993e+07 13968.3 GPRESSAVG: 222200 3.34269e+13 -2.73279e+08 2238.45 -4.69634e+13 7.70915e+07 -1466.69 3.72944e+13 3.94993e+07 13964.9 ENERGY: 222200 7148.2726 13122.6574 5815.6865 82.1095 -31468.6489 99999999.9999 0.0000 0.0000 8341.8254 99999999.9999 297.8429 99999999.9999 99999999.9999 299.6237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222250 3.34269e+13 -2.73279e+08 1717.93 -4.69634e+13 7.70923e+07 -1460.65 3.72944e+13 3.94978e+07 14613.2 GPRESSURE: 222250 3.34269e+13 -2.73279e+08 1666.13 -4.69634e+13 7.70923e+07 -1417.45 3.72944e+13 3.94978e+07 14553.4 PRESSAVG: 222250 3.34269e+13 -2.73278e+08 1956.49 -4.69634e+13 7.7092e+07 -1187.05 3.72944e+13 3.94997e+07 14665.8 GPRESSAVG: 222250 3.34269e+13 -2.73278e+08 1955.77 -4.69634e+13 7.7092e+07 -1186.64 3.72944e+13 3.94997e+07 14665 ENERGY: 222250 7186.7704 12978.5061 5826.9829 92.6927 -31453.8434 99999999.9999 0.0000 0.0000 8405.2457 99999999.9999 300.1073 99999999.9999 99999999.9999 299.2683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222300 3.34269e+13 -2.73278e+08 1497.16 -4.69634e+13 7.70913e+07 -1523.42 3.72944e+13 3.94999e+07 13947.1 GPRESSURE: 222300 3.34269e+13 -2.73279e+08 1499.79 -4.69634e+13 7.70914e+07 -1472.72 3.72944e+13 3.94998e+07 14014.8 PRESSAVG: 222300 3.34269e+13 -2.73279e+08 1792.41 -4.69634e+13 7.70918e+07 -1102.45 3.72944e+13 3.94992e+07 13905.6 GPRESSAVG: 222300 3.34269e+13 -2.73279e+08 1794.28 -4.69634e+13 7.70918e+07 -1096.9 3.72944e+13 3.94992e+07 13900.1 ENERGY: 222300 7196.8566 13083.4472 5787.7585 99.3856 -31473.0477 99999999.9999 0.0000 0.0000 8371.0560 99999999.9999 298.8865 99999999.9999 99999999.9999 299.0612 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222350 3.34269e+13 -2.73279e+08 1967.56 -4.69634e+13 7.70927e+07 -1314.08 3.72944e+13 3.94985e+07 13986.3 GPRESSURE: 222350 3.34269e+13 -2.73279e+08 1944.96 -4.69634e+13 7.70927e+07 -1266.99 3.72944e+13 3.94984e+07 14022.3 PRESSAVG: 222350 3.34269e+13 -2.73279e+08 2071.07 -4.69634e+13 7.70916e+07 -1228.58 3.72944e+13 3.94995e+07 14560.3 GPRESSAVG: 222350 3.34269e+13 -2.73279e+08 2070.98 -4.69634e+13 7.70916e+07 -1235.37 3.72944e+13 3.94995e+07 14557.5 ENERGY: 222350 7184.6180 13012.1278 5793.1906 87.3575 -31469.7285 99999999.9999 0.0000 0.0000 8437.9347 99999999.9999 301.2744 99999999.9999 99999999.9999 298.5728 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222400 3.34269e+13 -2.73279e+08 1054.11 -4.69634e+13 7.70917e+07 -1506.33 3.72944e+13 3.95008e+07 13875.7 GPRESSURE: 222400 3.34269e+13 -2.73279e+08 1032.28 -4.69634e+13 7.70918e+07 -1544.34 3.72944e+13 3.95009e+07 13882.1 PRESSAVG: 222400 3.34269e+13 -2.73279e+08 1795.69 -4.69634e+13 7.70913e+07 -1597.67 3.72944e+13 3.94996e+07 14284.6 GPRESSAVG: 222400 3.34269e+13 -2.73279e+08 1791.99 -4.69634e+13 7.70913e+07 -1597.89 3.72944e+13 3.94996e+07 14281.7 ENERGY: 222400 7129.5895 12937.3233 5852.0195 96.8278 -31498.1709 99999999.9999 0.0000 0.0000 8423.8608 99999999.9999 300.7719 99999999.9999 99999999.9999 299.2707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222450 3.34269e+13 -2.73279e+08 1758.31 -4.69634e+13 7.70916e+07 -858.874 3.72944e+13 3.94993e+07 14685.1 GPRESSURE: 222450 3.34269e+13 -2.73279e+08 1812.63 -4.69634e+13 7.70915e+07 -872.285 3.72944e+13 3.94993e+07 14745.7 PRESSAVG: 222450 3.34269e+13 -2.73279e+08 1649.1 -4.69634e+13 7.70915e+07 -1145.23 3.72944e+13 3.9499e+07 13993.7 GPRESSAVG: 222450 3.34269e+13 -2.73279e+08 1652.92 -4.69634e+13 7.70915e+07 -1143.74 3.72944e+13 3.9499e+07 13992.3 ENERGY: 222450 7194.9027 13088.3094 5768.3034 92.9579 -31475.0517 99999999.9999 0.0000 0.0000 8385.7727 99999999.9999 299.4120 99999999.9999 99999999.9999 299.0964 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222500 3.34269e+13 -2.73279e+08 2079.23 -4.69634e+13 7.70918e+07 -898.377 3.72944e+13 3.94985e+07 14177.3 GPRESSURE: 222500 3.34269e+13 -2.73279e+08 2025.72 -4.69634e+13 7.70918e+07 -957.691 3.72944e+13 3.94984e+07 14132.7 PRESSAVG: 222500 3.34269e+13 -2.73279e+08 1923.36 -4.69634e+13 7.70915e+07 -1191.09 3.72944e+13 3.94993e+07 14432.7 GPRESSAVG: 222500 3.34269e+13 -2.73279e+08 1922.34 -4.69634e+13 7.70915e+07 -1189.69 3.72944e+13 3.94994e+07 14428.4 TIMING: 222500 CPU: 7474.9, 0.0337929/step Wall: 7474.9, 0.0337929/step, 0.267527 hours remaining, 71846 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222500 7232.1144 12974.6840 5765.2957 92.1567 -31457.9521 99999999.9999 0.0000 0.0000 8461.0833 99999999.9999 302.1009 99999999.9999 99999999.9999 299.6668 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222550 3.34269e+13 -2.73279e+08 2051.1 -4.69634e+13 7.70911e+07 -1525.38 3.72944e+13 3.94988e+07 14155.7 GPRESSURE: 222550 3.34269e+13 -2.73279e+08 2024.91 -4.69634e+13 7.70911e+07 -1511.38 3.72944e+13 3.94989e+07 14141.2 PRESSAVG: 222550 3.34269e+13 -2.73279e+08 2025.34 -4.69634e+13 7.70918e+07 -1321.61 3.72944e+13 3.94991e+07 14031 GPRESSAVG: 222550 3.34269e+13 -2.73279e+08 2025.71 -4.69634e+13 7.70918e+07 -1320.58 3.72944e+13 3.94991e+07 14031.4 ENERGY: 222550 7195.1666 13084.4329 5799.7266 95.8361 -31470.6088 99999999.9999 0.0000 0.0000 8349.3797 99999999.9999 298.1126 99999999.9999 99999999.9999 300.3049 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222600 3.34269e+13 -2.73279e+08 1757.1 -4.69634e+13 7.70915e+07 -1207.14 3.72944e+13 3.94977e+07 14930.1 GPRESSURE: 222600 3.34269e+13 -2.73279e+08 1830.35 -4.69634e+13 7.70915e+07 -1221.09 3.72944e+13 3.94976e+07 14953.5 PRESSAVG: 222600 3.34269e+13 -2.73279e+08 1780.62 -4.69634e+13 7.70914e+07 -1376.84 3.72944e+13 3.94992e+07 14365.5 GPRESSAVG: 222600 3.34269e+13 -2.73279e+08 1784.23 -4.69634e+13 7.70914e+07 -1380.83 3.72944e+13 3.94992e+07 14359 ENERGY: 222600 7226.5275 13022.0757 5782.6513 100.7762 -31476.6491 99999999.9999 0.0000 0.0000 8459.1886 99999999.9999 302.0333 99999999.9999 99999999.9999 299.0518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222650 3.34269e+13 -2.73279e+08 1157.05 -4.69634e+13 7.70919e+07 -1781.11 3.72944e+13 3.95e+07 13662.5 GPRESSURE: 222650 3.34269e+13 -2.73279e+08 1060.86 -4.69634e+13 7.70919e+07 -1822.73 3.72944e+13 3.94999e+07 13606 PRESSAVG: 222650 3.34269e+13 -2.73279e+08 1779.18 -4.69634e+13 7.70917e+07 -1350.17 3.72944e+13 3.94989e+07 14281.1 GPRESSAVG: 222650 3.34269e+13 -2.73279e+08 1776.46 -4.69634e+13 7.70917e+07 -1349.66 3.72944e+13 3.94989e+07 14277.9 ENERGY: 222650 7217.1160 13053.2650 5792.9950 89.5224 -31482.1765 99999999.9999 0.0000 0.0000 8334.6033 99999999.9999 297.5850 99999999.9999 99999999.9999 299.0107 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222700 3.34269e+13 -2.73278e+08 1845.29 -4.69634e+13 7.70909e+07 -1296.5 3.72944e+13 3.94986e+07 14875 GPRESSURE: 222700 3.34269e+13 -2.73278e+08 1825.93 -4.69634e+13 7.70909e+07 -1269.46 3.72944e+13 3.94986e+07 14904.7 PRESSAVG: 222700 3.34269e+13 -2.73278e+08 1789.41 -4.69634e+13 7.70914e+07 -1145.67 3.72944e+13 3.94994e+07 14515.3 GPRESSAVG: 222700 3.34269e+13 -2.73278e+08 1787.11 -4.69634e+13 7.70914e+07 -1144.5 3.72944e+13 3.94994e+07 14513 ENERGY: 222700 7176.0035 13020.6791 5778.8130 91.6887 -31505.4349 99999999.9999 0.0000 0.0000 8407.2203 99999999.9999 300.1778 99999999.9999 99999999.9999 298.9634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222750 3.34269e+13 -2.73279e+08 2143.01 -4.69634e+13 7.70909e+07 -1629.3 3.72944e+13 3.94998e+07 13666.2 GPRESSURE: 222750 3.34269e+13 -2.73279e+08 2161.11 -4.69634e+13 7.70909e+07 -1598.38 3.72944e+13 3.94999e+07 13725.3 PRESSAVG: 222750 3.34269e+13 -2.73279e+08 2087.36 -4.69634e+13 7.70914e+07 -1307.4 3.72944e+13 3.94997e+07 14339.8 GPRESSAVG: 222750 3.34269e+13 -2.73279e+08 2089.79 -4.69634e+13 7.70914e+07 -1308.55 3.72944e+13 3.94997e+07 14338.9 ENERGY: 222750 7249.9892 13063.6855 5839.5176 78.1027 -31515.0633 99999999.9999 0.0000 0.0000 8354.5772 99999999.9999 298.2982 99999999.9999 99999999.9999 298.7256 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222800 3.34269e+13 -2.73279e+08 2122.91 -4.69634e+13 7.70908e+07 -231.772 3.72944e+13 3.94994e+07 13181.4 GPRESSURE: 222800 3.34269e+13 -2.73279e+08 2138.52 -4.69634e+13 7.70908e+07 -192.156 3.72944e+13 3.94993e+07 13181.5 PRESSAVG: 222800 3.34269e+13 -2.73279e+08 2130.75 -4.69634e+13 7.70916e+07 -1298.63 3.72944e+13 3.94995e+07 14157.2 GPRESSAVG: 222800 3.34269e+13 -2.73279e+08 2130.95 -4.69634e+13 7.70916e+07 -1296.2 3.72944e+13 3.94995e+07 14154.7 ENERGY: 222800 7188.5213 13084.9310 5788.6082 97.1408 -31466.3229 99999999.9999 0.0000 0.0000 8307.9108 99999999.9999 296.6320 99999999.9999 99999999.9999 299.1880 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222850 3.34269e+13 -2.73279e+08 2311.36 -4.69634e+13 7.70919e+07 -1157.43 3.72944e+13 3.94994e+07 14648.7 GPRESSURE: 222850 3.34269e+13 -2.73279e+08 2295.55 -4.69634e+13 7.70919e+07 -1113.16 3.72944e+13 3.94995e+07 14634.5 PRESSAVG: 222850 3.34269e+13 -2.73279e+08 2081.15 -4.69634e+13 7.70916e+07 -1087.98 3.72944e+13 3.94994e+07 14312.1 GPRESSAVG: 222850 3.34269e+13 -2.73279e+08 2081.13 -4.69634e+13 7.70916e+07 -1086.7 3.72944e+13 3.94994e+07 14310.2 ENERGY: 222850 7240.7466 13080.4828 5803.8374 90.7092 -31482.4869 99999999.9999 0.0000 0.0000 8329.2558 99999999.9999 297.3941 99999999.9999 99999999.9999 298.1699 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222900 3.34269e+13 -2.73279e+08 2253.17 -4.69634e+13 7.70929e+07 -1179.23 3.72944e+13 3.95003e+07 14189.8 GPRESSURE: 222900 3.34269e+13 -2.73279e+08 2216.05 -4.69634e+13 7.70928e+07 -1185.3 3.72944e+13 3.95003e+07 14238.1 PRESSAVG: 222900 3.34269e+13 -2.73279e+08 2080.41 -4.69634e+13 7.70917e+07 -1468.1 3.72944e+13 3.9499e+07 14155.4 GPRESSAVG: 222900 3.34269e+13 -2.73279e+08 2079.4 -4.69634e+13 7.70917e+07 -1469.14 3.72944e+13 3.9499e+07 14152.4 ENERGY: 222900 7224.7827 13097.5609 5798.0756 93.5876 -31478.0931 99999999.9999 0.0000 0.0000 8374.6845 99999999.9999 299.0161 99999999.9999 99999999.9999 299.9086 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 222950 3.34269e+13 -2.73278e+08 1888.73 -4.69634e+13 7.70916e+07 -1306.17 3.72944e+13 3.94978e+07 14336.2 GPRESSURE: 222950 3.34269e+13 -2.73278e+08 1969.83 -4.69634e+13 7.70916e+07 -1276.36 3.72944e+13 3.94979e+07 14344.7 PRESSAVG: 222950 3.34269e+13 -2.73278e+08 1659.54 -4.69634e+13 7.70914e+07 -1204.57 3.72944e+13 3.94998e+07 14575 GPRESSAVG: 222950 3.34269e+13 -2.73278e+08 1662.91 -4.69634e+13 7.70914e+07 -1204.66 3.72944e+13 3.94998e+07 14570.5 ENERGY: 222950 7162.8079 12973.4708 5789.6360 104.1903 -31467.1867 99999999.9999 0.0000 0.0000 8394.9120 99999999.9999 299.7383 99999999.9999 99999999.9999 299.2251 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 223000 3.34269e+13 -2.73278e+08 2672.02 -4.69634e+13 7.70914e+07 -795.093 3.72944e+13 3.95001e+07 14292.9 GPRESSURE: 223000 3.34269e+13 -2.73278e+08 2628.23 -4.69634e+13 7.70915e+07 -845.632 3.72944e+13 3.95001e+07 14294.9 PRESSAVG: 223000 3.34269e+13 -2.73279e+08 2103.55 -4.69634e+13 7.70918e+07 -1177.16 3.72944e+13 3.94994e+07 14422 GPRESSAVG: 223000 3.34269e+13 -2.73279e+08 2104.55 -4.69634e+13 7.70918e+07 -1178.4 3.72944e+13 3.94995e+07 14422.6 TIMING: 223000 CPU: 7491.86, 0.0339131/step Wall: 7491.86, 0.0339131/step, 0.263768 hours remaining, 72017 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 223000 7224.3602 13028.9818 5781.2520 91.0429 -31458.2753 99999999.9999 0.0000 0.0000 8374.7887 99999999.9999 299.0198 99999999.9999 99999999.9999 299.0909 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 PRESSURE: 223050 3.34269e+13 -2.73278e+08 1533.23 -4.69634e+13 7.70905e+07 -1116.93 3.72944e+13 3.94993e+07 14888.2 GPRESSURE: 223050 3.34269e+13 -2.73278e+08 1544.64 -4.69634e+13 7.70904e+07 -1166.4 3.72944e+13 3.94993e+07 14861.3 PRESSAVG: 223050 3.34269e+13 -2.73278e+08 1830.79 -4.69634e+13 7.70915e+07 -1095.47 3.72944e+13 3.94997e+07 14258.3 GPRESSAVG: 223050 3.34269e+13 -2.73278e+08 1830.13 -4.69634e+13 7.70915e+07 -1100.6 3.72944e+13 3.94997e+07 14255.5 ENERGY: 223050 7229.4854 13055.2746 5729.7497 90.4591 -31457.6769 99999999.9999 0.0000 0.0000 8434.7464 99999999.9999 301.1606 99999999.9999 99999999.9999 299.5175 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223100 3.34269e+13 -2.73279e+08 1913.81 -4.69634e+13 7.70917e+07 -1269.57 3.72944e+13 3.95007e+07 13672.5 GPRESSURE: 223100 3.34269e+13 -2.73279e+08 1871.57 -4.69634e+13 7.70917e+07 -1256.52 3.72944e+13 3.95006e+07 13678.8 PRESSAVG: 223100 3.34269e+13 -2.73279e+08 1850.65 -4.69634e+13 7.70917e+07 -1259.42 3.72944e+13 3.94991e+07 14039 GPRESSAVG: 223100 3.34269e+13 -2.73279e+08 1846.69 -4.69634e+13 7.70917e+07 -1256.57 3.72944e+13 3.94992e+07 14031.7 ENERGY: 223100 7212.6929 13098.6240 5788.8028 91.0265 -31465.4283 99999999.9999 0.0000 0.0000 8396.4559 99999999.9999 299.7934 99999999.9999 99999999.9999 301.6735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223150 3.34269e+13 -2.73278e+08 2188.23 -4.69634e+13 7.70909e+07 -1214.93 3.72944e+13 3.94992e+07 13696.4 GPRESSURE: 223150 3.34269e+13 -2.73278e+08 2202.96 -4.69634e+13 7.70909e+07 -1262.19 3.72944e+13 3.94991e+07 13721.7 PRESSAVG: 223150 3.34269e+13 -2.73279e+08 2049.92 -4.69634e+13 7.70913e+07 -1652.74 3.72944e+13 3.94994e+07 14316.6 GPRESSAVG: 223150 3.34269e+13 -2.73279e+08 2054.42 -4.69634e+13 7.70913e+07 -1646.43 3.72944e+13 3.94994e+07 14316.4 ENERGY: 223150 7195.0097 13110.3561 5760.1562 98.6308 -31483.2301 99999999.9999 0.0000 0.0000 8428.1994 99999999.9999 300.9268 99999999.9999 99999999.9999 301.2539 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223200 3.34269e+13 -2.73278e+08 1802 -4.69634e+13 7.70917e+07 -851.415 3.72944e+13 3.95e+07 15355.1 GPRESSURE: 223200 3.34269e+13 -2.73278e+08 1888.64 -4.69634e+13 7.70918e+07 -815.956 3.72944e+13 3.94999e+07 15313 PRESSAVG: 223200 3.34269e+13 -2.73279e+08 2263.42 -4.69634e+13 7.70919e+07 -1197.13 3.72944e+13 3.94991e+07 14307.3 GPRESSAVG: 223200 3.34269e+13 -2.73279e+08 2262.68 -4.69634e+13 7.70919e+07 -1200.47 3.72944e+13 3.94991e+07 14305.8 ENERGY: 223200 7230.6621 13153.6974 5763.9917 102.9855 -31481.8786 99999999.9999 0.0000 0.0000 8455.5076 99999999.9999 301.9019 99999999.9999 99999999.9999 301.4849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223250 3.34269e+13 -2.73278e+08 1199.43 -4.69634e+13 7.70914e+07 -1002.22 3.72944e+13 3.9498e+07 13187.8 GPRESSURE: 223250 3.34269e+13 -2.73278e+08 1309.43 -4.69634e+13 7.70914e+07 -958.568 3.72944e+13 3.94981e+07 13147.7 PRESSAVG: 223250 3.34269e+13 -2.73279e+08 1517.35 -4.69634e+13 7.7092e+07 -880.287 3.72944e+13 3.94989e+07 14067.7 GPRESSAVG: 223250 3.34269e+13 -2.73279e+08 1519.12 -4.69634e+13 7.7092e+07 -883.279 3.72944e+13 3.9499e+07 14060.9 ENERGY: 223250 7230.1300 13084.9307 5773.9459 92.2773 -31473.0821 99999999.9999 0.0000 0.0000 8481.6029 99999999.9999 302.8336 99999999.9999 99999999.9999 302.5934 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223300 3.34269e+13 -2.73278e+08 1744.45 -4.69634e+13 7.70907e+07 -1219.85 3.72944e+13 3.94992e+07 14770 GPRESSURE: 223300 3.34269e+13 -2.73278e+08 1759.08 -4.69634e+13 7.70907e+07 -1228.99 3.72944e+13 3.94991e+07 14729.2 PRESSAVG: 223300 3.34269e+13 -2.73279e+08 1607.73 -4.69634e+13 7.70916e+07 -1478 3.72944e+13 3.94992e+07 14451.7 GPRESSAVG: 223300 3.34269e+13 -2.73279e+08 1609.92 -4.69634e+13 7.70916e+07 -1476.03 3.72944e+13 3.94992e+07 14447.7 ENERGY: 223300 7177.2007 13121.0035 5777.2770 93.6885 -31454.4076 99999999.9999 0.0000 0.0000 8500.5240 99999999.9999 303.5092 99999999.9999 99999999.9999 303.2698 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223350 3.34269e+13 -2.73279e+08 1461.79 -4.69634e+13 7.70908e+07 -1360.42 3.72944e+13 3.94993e+07 13998.1 GPRESSURE: 223350 3.34269e+13 -2.73279e+08 1412.6 -4.69634e+13 7.70908e+07 -1368.91 3.72944e+13 3.94994e+07 14006.1 PRESSAVG: 223350 3.34269e+13 -2.73279e+08 1903.97 -4.69634e+13 7.70916e+07 -1315.87 3.72944e+13 3.94993e+07 14284.7 GPRESSAVG: 223350 3.34269e+13 -2.73279e+08 1901.04 -4.69634e+13 7.70916e+07 -1312.69 3.72944e+13 3.94993e+07 14284 ENERGY: 223350 7163.8257 13152.2339 5762.7638 101.2345 -31434.9123 99999999.9999 0.0000 0.0000 8524.3592 99999999.9999 304.3602 99999999.9999 99999999.9999 302.6747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223400 3.34269e+13 -2.73279e+08 1506.22 -4.69634e+13 7.70918e+07 -1707.57 3.72944e+13 3.94996e+07 14594.5 GPRESSURE: 223400 3.34269e+13 -2.73279e+08 1545.32 -4.69634e+13 7.70918e+07 -1731.82 3.72944e+13 3.94995e+07 14496.5 PRESSAVG: 223400 3.34269e+13 -2.73279e+08 1753.66 -4.69634e+13 7.70916e+07 -1180.37 3.72944e+13 3.94996e+07 14207.7 GPRESSAVG: 223400 3.34269e+13 -2.73279e+08 1754.93 -4.69634e+13 7.70916e+07 -1183.6 3.72944e+13 3.94996e+07 14199.3 ENERGY: 223400 7216.1190 13125.5842 5807.7377 102.3903 -31469.2864 99999999.9999 0.0000 0.0000 8466.5890 99999999.9999 302.2975 99999999.9999 99999999.9999 304.4669 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223450 3.34269e+13 -2.73279e+08 1785.48 -4.69634e+13 7.7092e+07 -1467.59 3.72944e+13 3.94977e+07 14573.2 GPRESSURE: 223450 3.34269e+13 -2.73279e+08 1810.34 -4.69634e+13 7.7092e+07 -1451.32 3.72944e+13 3.94977e+07 14508.2 PRESSAVG: 223450 3.34269e+13 -2.73279e+08 1874.39 -4.69634e+13 7.70915e+07 -1174.62 3.72944e+13 3.94989e+07 14721.3 GPRESSAVG: 223450 3.34269e+13 -2.73279e+08 1874.19 -4.69634e+13 7.70915e+07 -1174.08 3.72944e+13 3.94989e+07 14715.9 ENERGY: 223450 7203.4413 12990.9851 5766.5698 88.6497 -31459.9887 99999999.9999 0.0000 0.0000 8579.6523 99999999.9999 306.3344 99999999.9999 99999999.9999 303.1486 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223500 3.34269e+13 -2.73279e+08 2151.04 -4.69634e+13 7.70924e+07 -1453.76 3.72944e+13 3.95006e+07 13676.6 GPRESSURE: 223500 3.34269e+13 -2.73278e+08 2112.59 -4.69634e+13 7.70923e+07 -1415.12 3.72944e+13 3.95005e+07 13761.8 PRESSAVG: 223500 3.34269e+13 -2.73279e+08 2031.29 -4.69634e+13 7.70913e+07 -1267.25 3.72944e+13 3.94994e+07 13977.3 GPRESSAVG: 223500 3.34269e+13 -2.73279e+08 2033.3 -4.69634e+13 7.70913e+07 -1263.38 3.72944e+13 3.94994e+07 13978.5 TIMING: 223500 CPU: 7508.78, 0.033857/step Wall: 7508.78, 0.033857/step, 0.25863 hours remaining, 71836 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 223500 7183.1134 13058.2035 5775.3342 93.1237 -31468.2653 99999999.9999 0.0000 0.0000 8518.6357 99999999.9999 304.1558 99999999.9999 99999999.9999 301.5935 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223550 3.34269e+13 -2.73279e+08 1968.47 -4.69634e+13 7.70921e+07 -1391.18 3.72944e+13 3.94974e+07 14691.3 GPRESSURE: 223550 3.34269e+13 -2.73279e+08 1949.07 -4.69634e+13 7.70921e+07 -1431.29 3.72944e+13 3.94974e+07 14667.5 PRESSAVG: 223550 3.34269e+13 -2.73279e+08 1821.93 -4.69634e+13 7.70916e+07 -1277.42 3.72944e+13 3.94995e+07 14027.6 GPRESSAVG: 223550 3.34269e+13 -2.73279e+08 1821.4 -4.69634e+13 7.70916e+07 -1279.03 3.72944e+13 3.94996e+07 14023.6 ENERGY: 223550 7210.9331 12914.4507 5747.6727 91.4311 -31471.9703 99999999.9999 0.0000 0.0000 8619.6121 99999999.9999 307.7612 99999999.9999 99999999.9999 302.8874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223600 3.34269e+13 -2.73279e+08 1136.12 -4.69634e+13 7.70906e+07 -1159.67 3.72944e+13 3.95008e+07 13094.1 GPRESSURE: 223600 3.34269e+13 -2.73279e+08 1193.06 -4.69634e+13 7.70906e+07 -1108.06 3.72944e+13 3.9501e+07 13068.1 PRESSAVG: 223600 3.34269e+13 -2.73279e+08 2016.27 -4.69634e+13 7.70919e+07 -1467.94 3.72944e+13 3.94994e+07 14633.5 GPRESSAVG: 223600 3.34269e+13 -2.73279e+08 2017.14 -4.69634e+13 7.70919e+07 -1462.29 3.72944e+13 3.94994e+07 14626.9 ENERGY: 223600 7195.0076 13154.7409 5828.6149 90.0539 -31462.5406 99999999.9999 0.0000 0.0000 8358.8002 99999999.9999 298.4490 99999999.9999 99999999.9999 300.2040 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223650 3.34269e+13 -2.7328e+08 2217.32 -4.69634e+13 7.70925e+07 -639.259 3.72944e+13 3.94996e+07 14537.1 GPRESSURE: 223650 3.34269e+13 -2.7328e+08 2282.81 -4.69634e+13 7.70925e+07 -709.321 3.72944e+13 3.94996e+07 14621.5 PRESSAVG: 223650 3.34269e+13 -2.73279e+08 1719.07 -4.69634e+13 7.70916e+07 -1242.21 3.72944e+13 3.94997e+07 14392.9 GPRESSAVG: 223650 3.34269e+13 -2.73279e+08 1716.75 -4.69634e+13 7.70916e+07 -1246.97 3.72944e+13 3.94997e+07 14392.6 ENERGY: 223650 7144.6145 13021.0158 5796.8582 85.5030 -31462.7884 99999999.9999 0.0000 0.0000 8482.1845 99999999.9999 302.8544 99999999.9999 99999999.9999 301.6872 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223700 3.34269e+13 -2.73279e+08 2662.56 -4.69634e+13 7.70914e+07 -824.833 3.72944e+13 3.94998e+07 14855.6 GPRESSURE: 223700 3.34269e+13 -2.73279e+08 2659.94 -4.69634e+13 7.70914e+07 -823.623 3.72944e+13 3.94999e+07 14785.5 PRESSAVG: 223700 3.34269e+13 -2.73279e+08 1992.22 -4.69634e+13 7.7092e+07 -1077.35 3.72944e+13 3.94994e+07 13979.7 GPRESSAVG: 223700 3.34269e+13 -2.73279e+08 1994.99 -4.69634e+13 7.7092e+07 -1076.83 3.72944e+13 3.94994e+07 13977.9 ENERGY: 223700 7180.4339 13089.8216 5806.4204 93.3405 -31455.0869 99999999.9999 0.0000 0.0000 8438.2750 99999999.9999 301.2866 99999999.9999 99999999.9999 301.6283 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223750 3.34269e+13 -2.73277e+08 1679.74 -4.69634e+13 7.70922e+07 -1006.98 3.72944e+13 3.95009e+07 14381.1 GPRESSURE: 223750 3.34269e+13 -2.73278e+08 1683.34 -4.69634e+13 7.70922e+07 -993.062 3.72944e+13 3.9501e+07 14350.5 PRESSAVG: 223750 3.34269e+13 -2.73278e+08 2150.19 -4.69634e+13 7.70915e+07 -850.914 3.72944e+13 3.94993e+07 14407.1 GPRESSAVG: 223750 3.34269e+13 -2.73278e+08 2146.29 -4.69634e+13 7.70915e+07 -850.908 3.72944e+13 3.94993e+07 14400.7 ENERGY: 223750 7195.9206 13101.6866 5824.9987 95.9384 -31478.1203 99999999.9999 0.0000 0.0000 8418.0220 99999999.9999 300.5635 99999999.9999 99999999.9999 301.1796 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223800 3.34269e+13 -2.73279e+08 1355.98 -4.69634e+13 7.70904e+07 -1915.46 3.72944e+13 3.94986e+07 13415.8 GPRESSURE: 223800 3.34269e+13 -2.73279e+08 1398.22 -4.69634e+13 7.70904e+07 -1885.88 3.72944e+13 3.94986e+07 13530.7 PRESSAVG: 223800 3.34269e+13 -2.73279e+08 1825.14 -4.69634e+13 7.7091e+07 -1512.63 3.72944e+13 3.94996e+07 14088.8 GPRESSAVG: 223800 3.34269e+13 -2.73279e+08 1825.05 -4.69634e+13 7.7091e+07 -1513.76 3.72944e+13 3.94996e+07 14087.8 ENERGY: 223800 7224.0419 13170.8367 5820.0745 88.6731 -31474.7746 99999999.9999 0.0000 0.0000 8368.1718 99999999.9999 298.7836 99999999.9999 99999999.9999 301.2176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223850 3.34269e+13 -2.73279e+08 2255.27 -4.69634e+13 7.70911e+07 -913.172 3.72944e+13 3.94991e+07 14895.2 GPRESSURE: 223850 3.34269e+13 -2.73279e+08 2362.95 -4.69634e+13 7.70912e+07 -942.212 3.72944e+13 3.94991e+07 14827 PRESSAVG: 223850 3.34269e+13 -2.73279e+08 1948.77 -4.69634e+13 7.70912e+07 -1590.31 3.72944e+13 3.94994e+07 14410.2 GPRESSAVG: 223850 3.34269e+13 -2.73279e+08 1950.06 -4.69634e+13 7.70912e+07 -1589.34 3.72944e+13 3.94994e+07 14409.1 ENERGY: 223850 7236.9772 13158.0158 5803.6797 91.9506 -31491.6519 99999999.9999 0.0000 0.0000 8325.8799 99999999.9999 297.2735 99999999.9999 99999999.9999 299.7073 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223900 3.34269e+13 -2.73278e+08 2666.13 -4.69634e+13 7.70913e+07 -1196.73 3.72944e+13 3.94986e+07 14996.5 GPRESSURE: 223900 3.34269e+13 -2.73278e+08 2656.77 -4.69634e+13 7.70912e+07 -1179.19 3.72944e+13 3.94986e+07 14977.2 PRESSAVG: 223900 3.34269e+13 -2.73279e+08 2142.8 -4.69634e+13 7.70915e+07 -1462.89 3.72944e+13 3.94993e+07 14148.6 GPRESSAVG: 223900 3.34269e+13 -2.73279e+08 2138.65 -4.69634e+13 7.70915e+07 -1465.54 3.72944e+13 3.94993e+07 14144.2 ENERGY: 223900 7210.1514 13123.7736 5818.3635 97.4309 -31461.7037 99999999.9999 0.0000 0.0000 8370.2267 99999999.9999 298.8569 99999999.9999 99999999.9999 300.7436 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 223950 3.34269e+13 -2.73278e+08 1845.86 -4.69634e+13 7.70918e+07 -1347.21 3.72944e+13 3.94995e+07 14074.5 GPRESSURE: 223950 3.34269e+13 -2.73278e+08 1906.48 -4.69634e+13 7.70917e+07 -1309.93 3.72944e+13 3.94994e+07 14098.3 PRESSAVG: 223950 3.34269e+13 -2.73279e+08 1873 -4.69634e+13 7.70916e+07 -1027.52 3.72944e+13 3.9499e+07 14495.6 GPRESSAVG: 223950 3.34269e+13 -2.73279e+08 1876.44 -4.69634e+13 7.70916e+07 -1024.04 3.72944e+13 3.9499e+07 14492.7 ENERGY: 223950 7220.6368 13123.3905 5819.4926 99.5017 -31493.7349 99999999.9999 0.0000 0.0000 8345.2902 99999999.9999 297.9666 99999999.9999 99999999.9999 300.1132 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224000 3.34269e+13 -2.73278e+08 1659.4 -4.69634e+13 7.70919e+07 -1268.03 3.72944e+13 3.95001e+07 12700.1 GPRESSURE: 224000 3.34269e+13 -2.73278e+08 1714.1 -4.69634e+13 7.7092e+07 -1251.09 3.72944e+13 3.95e+07 12702.5 PRESSAVG: 224000 3.34269e+13 -2.73278e+08 1683.66 -4.69634e+13 7.70917e+07 -1156.58 3.72944e+13 3.94994e+07 14084 GPRESSAVG: 224000 3.34269e+13 -2.73278e+08 1681.69 -4.69634e+13 7.70917e+07 -1160.17 3.72944e+13 3.94994e+07 14085.3 TIMING: 224000 CPU: 7525.7, 0.0338412/step Wall: 7525.7, 0.0338412/step, 0.253809 hours remaining, 71890 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224000 7179.3655 13100.8734 5830.6847 95.8808 -31491.8166 99999999.9999 0.0000 0.0000 8410.5667 99999999.9999 300.2973 99999999.9999 99999999.9999 300.1303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 WRITING COORDINATES TO DCD FILE AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 224050 3.34269e+13 -2.7328e+08 1661.62 -4.69634e+13 7.70915e+07 -744.446 3.72944e+13 3.94999e+07 14895.8 GPRESSURE: 224050 3.34269e+13 -2.7328e+08 1560.46 -4.69634e+13 7.70915e+07 -716.039 3.72944e+13 3.95e+07 14867.4 PRESSAVG: 224050 3.34269e+13 -2.73279e+08 2073.74 -4.69634e+13 7.70915e+07 -976.105 3.72944e+13 3.94993e+07 14080.4 GPRESSAVG: 224050 3.34269e+13 -2.73279e+08 2070.76 -4.69634e+13 7.70915e+07 -977.713 3.72944e+13 3.94993e+07 14073.6 ENERGY: 224050 7213.4613 13065.6488 5828.0926 96.7469 -31509.7175 99999999.9999 0.0000 0.0000 8436.1817 99999999.9999 301.2118 99999999.9999 99999999.9999 301.4359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224100 3.34269e+13 -2.7328e+08 1833.03 -4.69634e+13 7.70913e+07 -1155.81 3.72944e+13 3.94986e+07 13136.5 GPRESSURE: 224100 3.34269e+13 -2.7328e+08 1779.74 -4.69634e+13 7.70912e+07 -1201.16 3.72944e+13 3.94986e+07 13160.4 PRESSAVG: 224100 3.34269e+13 -2.73279e+08 1864.29 -4.69634e+13 7.70915e+07 -1383.28 3.72944e+13 3.94995e+07 13975 GPRESSAVG: 224100 3.34269e+13 -2.73279e+08 1866.96 -4.69634e+13 7.70914e+07 -1381.74 3.72944e+13 3.94995e+07 13971.6 ENERGY: 224100 7209.4913 13061.4789 5834.9648 90.8411 -31473.2917 99999999.9999 0.0000 0.0000 8440.7141 99999999.9999 301.3737 99999999.9999 99999999.9999 301.2413 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224150 3.34269e+13 -2.73279e+08 1812.91 -4.69634e+13 7.70911e+07 -1730.48 3.72944e+13 3.94993e+07 14903.3 GPRESSURE: 224150 3.34269e+13 -2.73279e+08 1891.3 -4.69634e+13 7.70912e+07 -1714.73 3.72944e+13 3.94993e+07 14965.4 PRESSAVG: 224150 3.34269e+13 -2.73279e+08 1871.98 -4.69634e+13 7.70913e+07 -1566.65 3.72944e+13 3.94994e+07 14455.4 GPRESSAVG: 224150 3.34269e+13 -2.73279e+08 1872.31 -4.69634e+13 7.70913e+07 -1568.57 3.72944e+13 3.94994e+07 14452.3 ENERGY: 224150 7220.9986 13122.2389 5801.0340 95.2739 -31483.8711 99999999.9999 0.0000 0.0000 8411.6141 99999999.9999 300.3347 99999999.9999 99999999.9999 302.0683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224200 3.34269e+13 -2.73279e+08 1136.02 -4.69634e+13 7.70921e+07 -782.511 3.72944e+13 3.94987e+07 14479.2 GPRESSURE: 224200 3.34269e+13 -2.73279e+08 1188.91 -4.69634e+13 7.70921e+07 -762.787 3.72944e+13 3.94988e+07 14488.8 PRESSAVG: 224200 3.34269e+13 -2.73279e+08 1752.66 -4.69634e+13 7.70919e+07 -1355.45 3.72944e+13 3.94994e+07 14418.7 GPRESSAVG: 224200 3.34269e+13 -2.73279e+08 1750.41 -4.69634e+13 7.70919e+07 -1353.9 3.72944e+13 3.94994e+07 14414.3 ENERGY: 224200 7204.3313 13024.7450 5865.4720 89.5729 -31440.8660 99999999.9999 0.0000 0.0000 8443.4303 99999999.9999 301.4707 99999999.9999 99999999.9999 300.8066 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224250 3.34269e+13 -2.73279e+08 2117.68 -4.69634e+13 7.70912e+07 -1277.36 3.72944e+13 3.94989e+07 14709.4 GPRESSURE: 224250 3.34269e+13 -2.73279e+08 2126.32 -4.69634e+13 7.70912e+07 -1246.88 3.72944e+13 3.9499e+07 14748.5 PRESSAVG: 224250 3.34269e+13 -2.73278e+08 1706.6 -4.69634e+13 7.70919e+07 -1254.2 3.72944e+13 3.94994e+07 13980.9 GPRESSAVG: 224250 3.34269e+13 -2.73278e+08 1708.78 -4.69634e+13 7.70919e+07 -1255.3 3.72944e+13 3.94994e+07 13975.9 ENERGY: 224250 7196.5149 13041.2571 5802.1859 107.2197 -31490.0566 99999999.9999 0.0000 0.0000 8542.7733 99999999.9999 305.0177 99999999.9999 99999999.9999 302.7197 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224300 3.34269e+13 -2.73279e+08 2240.75 -4.69634e+13 7.7093e+07 -1325.99 3.72944e+13 3.94975e+07 13620.4 GPRESSURE: 224300 3.34269e+13 -2.73279e+08 2234.13 -4.69634e+13 7.7093e+07 -1337.18 3.72944e+13 3.94976e+07 13631.2 PRESSAVG: 224300 3.34269e+13 -2.73279e+08 2044.84 -4.69634e+13 7.70916e+07 -1014.91 3.72944e+13 3.94987e+07 14288.9 GPRESSAVG: 224300 3.34269e+13 -2.73279e+08 2042.15 -4.69634e+13 7.70916e+07 -1015.93 3.72944e+13 3.94987e+07 14284.6 ENERGY: 224300 7174.3863 13085.4297 5833.2402 95.4107 -31493.8460 99999999.9999 0.0000 0.0000 8497.5999 99999999.9999 303.4048 99999999.9999 99999999.9999 302.3547 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224350 3.34269e+13 -2.73279e+08 1948.88 -4.69634e+13 7.70924e+07 -624.555 3.72944e+13 3.94999e+07 14309.8 GPRESSURE: 224350 3.34269e+13 -2.73279e+08 1971.62 -4.69634e+13 7.70925e+07 -613.771 3.72944e+13 3.94999e+07 14316.2 PRESSAVG: 224350 3.34269e+13 -2.73279e+08 1673.94 -4.69634e+13 7.70918e+07 -1343.93 3.72944e+13 3.94997e+07 14121.2 GPRESSAVG: 224350 3.34269e+13 -2.73279e+08 1681.35 -4.69634e+13 7.70918e+07 -1336.61 3.72944e+13 3.94997e+07 14118.3 ENERGY: 224350 7165.0017 13069.7623 5798.1966 79.8382 -31468.7931 99999999.9999 0.0000 0.0000 8477.7046 99999999.9999 302.6944 99999999.9999 99999999.9999 301.9284 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7565.41 LOAD: AVG 3.04128 MAX 3.26992 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.994876 LDB: TIME 7565.41 LOAD: AVG 3.04128 MAX 3.10209 PROXIES: TOTAL 476 MAXPE 14 MAXPATCH 8 Refine 0.994876 PRESSURE: 224400 3.34269e+13 -2.73279e+08 1650.77 -4.69634e+13 7.70919e+07 -2092.02 3.72944e+13 3.95007e+07 14385 GPRESSURE: 224400 3.34269e+13 -2.73279e+08 1718.01 -4.69634e+13 7.70918e+07 -2041.4 3.72944e+13 3.95007e+07 14395.1 PRESSAVG: 224400 3.34269e+13 -2.73278e+08 1903.25 -4.69634e+13 7.70917e+07 -1471.92 3.72944e+13 3.94995e+07 14596.6 GPRESSAVG: 224400 3.34269e+13 -2.73278e+08 1902.98 -4.69634e+13 7.70917e+07 -1473.07 3.72944e+13 3.94995e+07 14592.7 ENERGY: 224400 7185.2597 13071.4331 5794.8381 80.5587 -31473.6088 99999999.9999 0.0000 0.0000 8463.3613 99999999.9999 302.1823 99999999.9999 99999999.9999 301.3927 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224450 3.34269e+13 -2.73279e+08 1588.28 -4.69634e+13 7.70917e+07 -1217.16 3.72944e+13 3.94984e+07 14193.9 GPRESSURE: 224450 3.34269e+13 -2.73279e+08 1569.89 -4.69634e+13 7.70916e+07 -1203.55 3.72944e+13 3.94985e+07 14240.5 PRESSAVG: 224450 3.34269e+13 -2.73279e+08 2043.37 -4.69634e+13 7.70914e+07 -1175.13 3.72944e+13 3.94997e+07 14197.7 GPRESSAVG: 224450 3.34269e+13 -2.73279e+08 2038.62 -4.69634e+13 7.70914e+07 -1173.97 3.72944e+13 3.94997e+07 14192.8 ENERGY: 224450 7221.6692 12961.7956 5845.3614 86.6951 -31483.7187 99999999.9999 0.0000 0.0000 8498.0354 99999999.9999 303.4203 99999999.9999 99999999.9999 300.5278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224500 3.34269e+13 -2.73278e+08 1629 -4.69634e+13 7.70914e+07 -677.088 3.72944e+13 3.95001e+07 14826.7 GPRESSURE: 224500 3.34269e+13 -2.73278e+08 1683.76 -4.69634e+13 7.70914e+07 -640.59 3.72944e+13 3.95e+07 14892.2 PRESSAVG: 224500 3.34269e+13 -2.73278e+08 1960.99 -4.69634e+13 7.70917e+07 -1341.19 3.72944e+13 3.94992e+07 14613.8 GPRESSAVG: 224500 3.34269e+13 -2.73278e+08 1961.5 -4.69634e+13 7.70917e+07 -1345.5 3.72944e+13 3.94992e+07 14613.6 TIMING: 224500 CPU: 7542.82, 0.0342276/step Wall: 7542.82, 0.0342276/step, 0.251953 hours remaining, 71689 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224500 7138.9367 13014.7114 5830.6738 94.1159 -31464.6888 99999999.9999 0.0000 0.0000 8539.5876 99999999.9999 304.9039 99999999.9999 99999999.9999 301.5641 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224550 3.34269e+13 -2.73279e+08 2340.71 -4.69634e+13 7.70921e+07 -1122.8 3.72944e+13 3.94987e+07 13525.8 GPRESSURE: 224550 3.34269e+13 -2.73278e+08 2293.49 -4.69634e+13 7.70922e+07 -1126.96 3.72944e+13 3.94988e+07 13498.7 PRESSAVG: 224550 3.34269e+13 -2.73279e+08 2162.18 -4.69634e+13 7.70919e+07 -1230.61 3.72944e+13 3.94989e+07 13949.6 GPRESSAVG: 224550 3.34269e+13 -2.73279e+08 2162.05 -4.69634e+13 7.70919e+07 -1224.72 3.72944e+13 3.94989e+07 13942.6 ENERGY: 224550 7187.5129 13103.4427 5818.7194 83.7690 -31475.1484 99999999.9999 0.0000 0.0000 8373.5547 99999999.9999 298.9758 99999999.9999 99999999.9999 301.1670 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224600 3.34269e+13 -2.73278e+08 1037.01 -4.69634e+13 7.70921e+07 -720.273 3.72944e+13 3.94996e+07 14060.7 GPRESSURE: 224600 3.34269e+13 -2.73278e+08 1064.91 -4.69634e+13 7.7092e+07 -747.608 3.72944e+13 3.94997e+07 14097.2 PRESSAVG: 224600 3.34269e+13 -2.73279e+08 1917.59 -4.69634e+13 7.70916e+07 -1175.28 3.72944e+13 3.94993e+07 14324.6 GPRESSAVG: 224600 3.34269e+13 -2.73279e+08 1921.5 -4.69634e+13 7.70916e+07 -1177.72 3.72944e+13 3.94993e+07 14319.9 ENERGY: 224600 7239.4111 13068.9470 5735.0871 95.2074 -31485.4915 99999999.9999 0.0000 0.0000 8506.4579 99999999.9999 303.7210 99999999.9999 99999999.9999 301.3690 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224650 3.34269e+13 -2.73278e+08 1707.38 -4.69634e+13 7.70916e+07 -1394.18 3.72944e+13 3.95006e+07 13469.6 GPRESSURE: 224650 3.34269e+13 -2.73278e+08 1701.98 -4.69634e+13 7.70917e+07 -1337.22 3.72944e+13 3.95006e+07 13493 PRESSAVG: 224650 3.34269e+13 -2.73279e+08 1566.86 -4.69634e+13 7.70919e+07 -1253.76 3.72944e+13 3.94996e+07 14128.5 GPRESSAVG: 224650 3.34269e+13 -2.73279e+08 1558.76 -4.69634e+13 7.70919e+07 -1249.49 3.72944e+13 3.94996e+07 14130.7 ENERGY: 224650 7213.8855 13006.3980 5772.9643 106.7616 -31496.4948 99999999.9999 0.0000 0.0000 8387.0398 99999999.9999 299.4572 99999999.9999 99999999.9999 301.3438 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224700 3.34269e+13 -2.73278e+08 1505.4 -4.69634e+13 7.70907e+07 -1157.37 3.72944e+13 3.94982e+07 14373.1 GPRESSURE: 224700 3.34269e+13 -2.73278e+08 1502.65 -4.69634e+13 7.70907e+07 -1188.94 3.72944e+13 3.94982e+07 14422.9 PRESSAVG: 224700 3.34269e+13 -2.73279e+08 1643 -4.69634e+13 7.70916e+07 -1226.21 3.72944e+13 3.94996e+07 14300.1 GPRESSAVG: 224700 3.34269e+13 -2.73279e+08 1650.91 -4.69634e+13 7.70916e+07 -1228.56 3.72944e+13 3.94996e+07 14296.2 ENERGY: 224700 7213.3118 13096.0858 5769.7415 99.1375 -31500.0854 99999999.9999 0.0000 0.0000 8315.0824 99999999.9999 296.8880 99999999.9999 99999999.9999 298.7031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224750 3.34269e+13 -2.73279e+08 2840.15 -4.69634e+13 7.70911e+07 -1216.35 3.72944e+13 3.94997e+07 13911.8 GPRESSURE: 224750 3.34269e+13 -2.73279e+08 2731.92 -4.69634e+13 7.7091e+07 -1201.07 3.72944e+13 3.94997e+07 13925.9 PRESSAVG: 224750 3.34269e+13 -2.73279e+08 2096.42 -4.69634e+13 7.70915e+07 -1244.82 3.72944e+13 3.94994e+07 14638.1 GPRESSAVG: 224750 3.34269e+13 -2.73279e+08 2091.05 -4.69634e+13 7.70915e+07 -1246.22 3.72944e+13 3.94994e+07 14633.9 ENERGY: 224750 7211.2141 13033.8774 5739.3035 93.0910 -31466.9441 99999999.9999 0.0000 0.0000 8295.5433 99999999.9999 296.1904 99999999.9999 99999999.9999 298.3241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224800 3.34269e+13 -2.73279e+08 1185.1 -4.69634e+13 7.70913e+07 -2224.94 3.72944e+13 3.9499e+07 13673 GPRESSURE: 224800 3.34269e+13 -2.73279e+08 1117.89 -4.69634e+13 7.70913e+07 -2227.19 3.72944e+13 3.9499e+07 13639.4 PRESSAVG: 224800 3.34269e+13 -2.73279e+08 2120.84 -4.69634e+13 7.70916e+07 -1530.59 3.72944e+13 3.94991e+07 14368.6 GPRESSAVG: 224800 3.34269e+13 -2.73279e+08 2121.44 -4.69634e+13 7.70916e+07 -1528.92 3.72944e+13 3.94991e+07 14361.5 ENERGY: 224800 7109.7061 13032.2827 5822.6151 87.5518 -31478.5537 99999999.9999 0.0000 0.0000 8400.3544 99999999.9999 299.9326 99999999.9999 99999999.9999 297.4868 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224850 3.34269e+13 -2.73279e+08 2100.28 -4.69634e+13 7.70921e+07 -786.648 3.72944e+13 3.94989e+07 14407.6 GPRESSURE: 224850 3.34269e+13 -2.73279e+08 2047.54 -4.69634e+13 7.70921e+07 -782.578 3.72944e+13 3.94989e+07 14451.9 PRESSAVG: 224850 3.34269e+13 -2.73278e+08 1989.64 -4.69634e+13 7.70918e+07 -1268.29 3.72944e+13 3.94995e+07 14335.3 GPRESSAVG: 224850 3.34269e+13 -2.73278e+08 1989.43 -4.69634e+13 7.70918e+07 -1270.62 3.72944e+13 3.94995e+07 14333.6 ENERGY: 224850 7159.1120 13034.3104 5825.0037 94.8903 -31522.7043 99999999.9999 0.0000 0.0000 8313.6909 99999999.9999 296.8383 99999999.9999 99999999.9999 297.6932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224900 3.34269e+13 -2.73279e+08 2335.16 -4.69634e+13 7.70913e+07 -772.311 3.72944e+13 3.94996e+07 14163.8 GPRESSURE: 224900 3.34269e+13 -2.73279e+08 2384.23 -4.69634e+13 7.70914e+07 -725.903 3.72944e+13 3.94996e+07 14105.3 PRESSAVG: 224900 3.34269e+13 -2.73279e+08 1974.4 -4.69634e+13 7.70919e+07 -1206 3.72944e+13 3.94992e+07 14159.4 GPRESSAVG: 224900 3.34269e+13 -2.73279e+08 1977.38 -4.69634e+13 7.70919e+07 -1202 3.72944e+13 3.94992e+07 14156.3 ENERGY: 224900 7190.6041 12948.1619 5843.9430 78.1548 -31481.1960 99999999.9999 0.0000 0.0000 8355.9501 99999999.9999 298.3472 99999999.9999 99999999.9999 297.6068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 224950 3.34269e+13 -2.73279e+08 1506.15 -4.69634e+13 7.70914e+07 -1499.59 3.72944e+13 3.9499e+07 14717 GPRESSURE: 224950 3.34269e+13 -2.73279e+08 1501 -4.69634e+13 7.70913e+07 -1543.17 3.72944e+13 3.9499e+07 14768.6 PRESSAVG: 224950 3.34269e+13 -2.73279e+08 1774.03 -4.69634e+13 7.70919e+07 -1111.41 3.72944e+13 3.94991e+07 14352.1 GPRESSAVG: 224950 3.34269e+13 -2.73279e+08 1775.08 -4.69634e+13 7.70919e+07 -1113.63 3.72944e+13 3.94991e+07 14349 ENERGY: 224950 7152.3714 13045.4416 5778.1664 97.4023 -31480.6462 99999999.9999 0.0000 0.0000 8326.9520 99999999.9999 297.3118 99999999.9999 99999999.9999 297.6948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225000 3.34269e+13 -2.73279e+08 1999.35 -4.69634e+13 7.70919e+07 -1258.27 3.72944e+13 3.94995e+07 14275.1 GPRESSURE: 225000 3.34269e+13 -2.73279e+08 2004.56 -4.69634e+13 7.70919e+07 -1263.98 3.72944e+13 3.94996e+07 14256 PRESSAVG: 225000 3.34269e+13 -2.73279e+08 1973.99 -4.69634e+13 7.70915e+07 -1388.06 3.72944e+13 3.94992e+07 14326.2 GPRESSAVG: 225000 3.34269e+13 -2.73279e+08 1972.31 -4.69634e+13 7.70915e+07 -1384.9 3.72944e+13 3.94992e+07 14324.2 TIMING: 225000 CPU: 7559.57, 0.0334978/step Wall: 7559.57, 0.0334978/step, 0.241929 hours remaining, 71849 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 225000 7136.9893 13122.7834 5781.6882 79.8830 -31429.1903 99999999.9999 0.0000 0.0000 8280.7991 99999999.9999 295.6639 99999999.9999 99999999.9999 298.3674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225050 3.34269e+13 -2.73278e+08 2102.18 -4.69634e+13 7.70918e+07 -1451.07 3.72944e+13 3.94993e+07 14086.8 GPRESSURE: 225050 3.34269e+13 -2.73278e+08 2101.99 -4.69634e+13 7.70918e+07 -1505.03 3.72944e+13 3.94994e+07 14044.9 PRESSAVG: 225050 3.34269e+13 -2.73279e+08 1867.84 -4.69634e+13 7.70917e+07 -1285.06 3.72944e+13 3.94996e+07 14473.3 GPRESSAVG: 225050 3.34269e+13 -2.73279e+08 1871.11 -4.69634e+13 7.70917e+07 -1287.24 3.72944e+13 3.94996e+07 14469.4 ENERGY: 225050 7166.3401 13072.8971 5802.5603 86.8997 -31472.1033 99999999.9999 0.0000 0.0000 8369.1326 99999999.9999 298.8179 99999999.9999 99999999.9999 298.5861 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225100 3.34269e+13 -2.73279e+08 1415.22 -4.69634e+13 7.70909e+07 -997.267 3.72944e+13 3.94989e+07 13372.7 GPRESSURE: 225100 3.34269e+13 -2.73279e+08 1403.05 -4.69634e+13 7.70909e+07 -993.615 3.72944e+13 3.94989e+07 13365 PRESSAVG: 225100 3.34269e+13 -2.73279e+08 1781.92 -4.69634e+13 7.70913e+07 -925.067 3.72944e+13 3.94991e+07 13807.7 GPRESSAVG: 225100 3.34269e+13 -2.73279e+08 1780.57 -4.69634e+13 7.70913e+07 -926.834 3.72944e+13 3.94991e+07 13799.8 ENERGY: 225100 7174.7322 13084.5742 5760.9632 88.4990 -31495.5730 99999999.9999 0.0000 0.0000 8378.7315 99999999.9999 299.1606 99999999.9999 99999999.9999 299.2101 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225150 3.34269e+13 -2.73279e+08 2063.78 -4.69634e+13 7.70913e+07 -1130.17 3.72944e+13 3.94982e+07 14707.2 GPRESSURE: 225150 3.34269e+13 -2.73278e+08 2060.16 -4.69634e+13 7.70913e+07 -1143.22 3.72944e+13 3.94983e+07 14737.8 PRESSAVG: 225150 3.34269e+13 -2.73279e+08 1504.44 -4.69634e+13 7.70916e+07 -1240.82 3.72944e+13 3.9499e+07 14332.3 GPRESSAVG: 225150 3.34269e+13 -2.73279e+08 1504.36 -4.69634e+13 7.70916e+07 -1239.22 3.72944e+13 3.9499e+07 14332.9 ENERGY: 225150 7176.0486 13036.6153 5808.3091 92.9542 -31513.9828 99999999.9999 0.0000 0.0000 8402.2655 99999999.9999 300.0009 99999999.9999 99999999.9999 299.1475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225200 3.34269e+13 -2.73278e+08 2144.16 -4.69634e+13 7.70918e+07 -1182.32 3.72944e+13 3.94987e+07 14634.9 GPRESSURE: 225200 3.34269e+13 -2.73278e+08 2172.95 -4.69634e+13 7.70918e+07 -1125.79 3.72944e+13 3.94987e+07 14644.6 PRESSAVG: 225200 3.34269e+13 -2.73278e+08 1990.52 -4.69634e+13 7.70911e+07 -1300.53 3.72944e+13 3.94991e+07 14433 GPRESSAVG: 225200 3.34269e+13 -2.73278e+08 1996.39 -4.69634e+13 7.70911e+07 -1297.86 3.72944e+13 3.94991e+07 14429.5 ENERGY: 225200 7173.7836 13166.2130 5805.6317 92.1026 -31496.4025 99999999.9999 0.0000 0.0000 8272.8559 99999999.9999 295.3803 99999999.9999 99999999.9999 298.1524 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225250 3.34269e+13 -2.73279e+08 2100.09 -4.69634e+13 7.7092e+07 -1229.54 3.72944e+13 3.94984e+07 13662 GPRESSURE: 225250 3.34269e+13 -2.73279e+08 2061.63 -4.69634e+13 7.7092e+07 -1190.93 3.72944e+13 3.94984e+07 13709.6 PRESSAVG: 225250 3.34269e+13 -2.73279e+08 2228.06 -4.69634e+13 7.70917e+07 -1362.88 3.72944e+13 3.94988e+07 14102.3 GPRESSAVG: 225250 3.34269e+13 -2.73279e+08 2222.82 -4.69634e+13 7.70917e+07 -1363.99 3.72944e+13 3.94988e+07 14098.5 ENERGY: 225250 7160.3332 12971.7877 5780.1403 88.4172 -31492.5571 99999999.9999 0.0000 0.0000 8449.5460 99999999.9999 301.6890 99999999.9999 99999999.9999 298.3911 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225300 3.34269e+13 -2.73278e+08 1771.15 -4.69634e+13 7.70923e+07 -1039.58 3.72944e+13 3.9501e+07 13935.8 GPRESSURE: 225300 3.34269e+13 -2.73278e+08 1808.12 -4.69634e+13 7.70924e+07 -1141.89 3.72944e+13 3.9501e+07 13956.5 PRESSAVG: 225300 3.34269e+13 -2.73278e+08 1969.73 -4.69634e+13 7.70917e+07 -1228.45 3.72944e+13 3.94991e+07 14224.3 GPRESSAVG: 225300 3.34269e+13 -2.73278e+08 1970.06 -4.69634e+13 7.70917e+07 -1231.59 3.72944e+13 3.94991e+07 14224.3 ENERGY: 225300 7140.4672 13049.5702 5757.3007 93.5436 -31478.6956 99999999.9999 0.0000 0.0000 8325.7102 99999999.9999 297.2675 99999999.9999 99999999.9999 298.9919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225350 3.34269e+13 -2.73278e+08 1906.29 -4.69634e+13 7.7091e+07 -1610.9 3.72944e+13 3.95007e+07 13842.3 GPRESSURE: 225350 3.34269e+13 -2.73278e+08 1899.93 -4.69634e+13 7.7091e+07 -1567.71 3.72944e+13 3.95007e+07 13812 PRESSAVG: 225350 3.34269e+13 -2.73279e+08 1778.8 -4.69634e+13 7.70915e+07 -1263.45 3.72944e+13 3.94994e+07 14360.9 GPRESSAVG: 225350 3.34269e+13 -2.73279e+08 1783.13 -4.69634e+13 7.70915e+07 -1261.01 3.72944e+13 3.94994e+07 14354.7 ENERGY: 225350 7157.5870 13102.4558 5780.6371 99.7637 -31479.2509 99999999.9999 0.0000 0.0000 8274.9920 99999999.9999 295.4566 99999999.9999 99999999.9999 298.1501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225400 3.34269e+13 -2.73279e+08 2148.8 -4.69634e+13 7.70913e+07 -1346.22 3.72944e+13 3.94997e+07 15296.6 GPRESSURE: 225400 3.34269e+13 -2.73279e+08 2011.99 -4.69634e+13 7.70912e+07 -1322.12 3.72944e+13 3.94997e+07 15267.6 PRESSAVG: 225400 3.34269e+13 -2.73279e+08 1957.6 -4.69634e+13 7.70913e+07 -1273.52 3.72944e+13 3.95e+07 14678.1 GPRESSAVG: 225400 3.34269e+13 -2.73279e+08 1949.11 -4.69634e+13 7.70913e+07 -1271.82 3.72944e+13 3.95e+07 14676.5 ENERGY: 225400 7213.9760 12959.3387 5788.2509 85.6197 -31496.4314 99999999.9999 0.0000 0.0000 8348.6454 99999999.9999 298.0864 99999999.9999 99999999.9999 296.7159 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225450 3.34269e+13 -2.73279e+08 2258.47 -4.69634e+13 7.70919e+07 -1548.05 3.72944e+13 3.9499e+07 13688.7 GPRESSURE: 225450 3.34269e+13 -2.73279e+08 2248.25 -4.69634e+13 7.70919e+07 -1527.31 3.72944e+13 3.9499e+07 13622.9 PRESSAVG: 225450 3.34269e+13 -2.73279e+08 2283.33 -4.69634e+13 7.70917e+07 -1330.85 3.72944e+13 3.94994e+07 14255.8 GPRESSAVG: 225450 3.34269e+13 -2.73279e+08 2284.89 -4.69634e+13 7.70917e+07 -1331.33 3.72944e+13 3.94994e+07 14250 ENERGY: 225450 7156.9695 13085.9857 5755.6339 96.3680 -31505.7623 99999999.9999 0.0000 0.0000 8361.7850 99999999.9999 298.5555 99999999.9999 99999999.9999 298.4107 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225500 3.34269e+13 -2.73279e+08 2022.43 -4.69634e+13 7.70918e+07 -1111.77 3.72944e+13 3.9498e+07 14623.9 GPRESSURE: 225500 3.34269e+13 -2.73279e+08 2052.32 -4.69634e+13 7.70918e+07 -1055.18 3.72944e+13 3.9498e+07 14568.9 PRESSAVG: 225500 3.34269e+13 -2.73279e+08 1965.49 -4.69634e+13 7.70918e+07 -1214.85 3.72944e+13 3.94992e+07 14382.6 GPRESSAVG: 225500 3.34269e+13 -2.73279e+08 1966.15 -4.69634e+13 7.70918e+07 -1213.23 3.72944e+13 3.94992e+07 14377.8 TIMING: 225500 CPU: 7576.42, 0.0337135/step Wall: 7576.42, 0.0337135/step, 0.238804 hours remaining, 71724 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 225500 7233.4425 13096.1543 5781.7507 99.1043 -31499.0506 99999999.9999 0.0000 0.0000 8361.3402 99999999.9999 298.5396 99999999.9999 99999999.9999 299.7281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225550 3.34269e+13 -2.73279e+08 1355.6 -4.69634e+13 7.70918e+07 -951.05 3.72944e+13 3.94993e+07 15496.2 GPRESSURE: 225550 3.34269e+13 -2.73279e+08 1346.47 -4.69634e+13 7.70919e+07 -1016.18 3.72944e+13 3.94993e+07 15426.8 PRESSAVG: 225550 3.34269e+13 -2.73278e+08 1880.54 -4.69634e+13 7.70915e+07 -1158.6 3.72944e+13 3.94998e+07 14178 GPRESSAVG: 225550 3.34269e+13 -2.73278e+08 1877.34 -4.69634e+13 7.70914e+07 -1165.2 3.72944e+13 3.94998e+07 14177.2 ENERGY: 225550 7206.2458 13050.7999 5754.6009 92.3767 -31480.7646 99999999.9999 0.0000 0.0000 8427.2514 99999999.9999 300.8930 99999999.9999 99999999.9999 299.6224 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225600 3.34269e+13 -2.73279e+08 2255.77 -4.69634e+13 7.70917e+07 -1729.46 3.72944e+13 3.94988e+07 13729.5 GPRESSURE: 225600 3.34269e+13 -2.73279e+08 2263.06 -4.69634e+13 7.70917e+07 -1721.82 3.72944e+13 3.94988e+07 13742.1 PRESSAVG: 225600 3.34269e+13 -2.73279e+08 2016.72 -4.69634e+13 7.70916e+07 -1246.72 3.72944e+13 3.94994e+07 14125.8 GPRESSAVG: 225600 3.34269e+13 -2.73279e+08 2019.32 -4.69634e+13 7.70916e+07 -1243.98 3.72944e+13 3.94994e+07 14119.5 ENERGY: 225600 7222.8782 12986.5041 5831.7090 93.3925 -31463.4212 99999999.9999 0.0000 0.0000 8324.0569 99999999.9999 297.2085 99999999.9999 99999999.9999 299.6771 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225650 3.34269e+13 -2.73279e+08 2268.41 -4.69634e+13 7.7091e+07 -1000.56 3.72944e+13 3.95008e+07 13852.5 GPRESSURE: 225650 3.34269e+13 -2.73279e+08 2304.89 -4.69634e+13 7.7091e+07 -1039.62 3.72944e+13 3.95007e+07 13867.1 PRESSAVG: 225650 3.34269e+13 -2.73279e+08 1953.56 -4.69634e+13 7.70914e+07 -1407.32 3.72944e+13 3.94995e+07 14447.8 GPRESSAVG: 225650 3.34269e+13 -2.73279e+08 1952.92 -4.69634e+13 7.70914e+07 -1409.22 3.72944e+13 3.94995e+07 14448.9 ENERGY: 225650 7186.1631 12917.5226 5788.5911 95.3880 -31500.1605 99999999.9999 0.0000 0.0000 8465.4960 99999999.9999 302.2585 99999999.9999 99999999.9999 297.5971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225700 3.34269e+13 -2.73279e+08 1286.06 -4.69634e+13 7.70908e+07 -187.801 3.72944e+13 3.95004e+07 14508.8 GPRESSURE: 225700 3.34269e+13 -2.73279e+08 1253.21 -4.69634e+13 7.70909e+07 -159.303 3.72944e+13 3.95003e+07 14449.2 PRESSAVG: 225700 3.34269e+13 -2.73279e+08 1765.96 -4.69634e+13 7.70915e+07 -842.656 3.72944e+13 3.94992e+07 14227.8 GPRESSAVG: 225700 3.34269e+13 -2.73279e+08 1771.25 -4.69634e+13 7.70915e+07 -840.626 3.72944e+13 3.94992e+07 14220.2 ENERGY: 225700 7215.4757 13068.4672 5833.6083 97.6588 -31496.1747 99999999.9999 0.0000 0.0000 8311.7275 99999999.9999 296.7682 99999999.9999 99999999.9999 298.8969 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225750 3.34269e+13 -2.73279e+08 1410.17 -4.69634e+13 7.7092e+07 -1694.38 3.72944e+13 3.95012e+07 13347.4 GPRESSURE: 225750 3.34269e+13 -2.73279e+08 1362.29 -4.69634e+13 7.7092e+07 -1669.72 3.72944e+13 3.95011e+07 13309.4 PRESSAVG: 225750 3.34269e+13 -2.73279e+08 2044.46 -4.69634e+13 7.70912e+07 -1435.41 3.72944e+13 3.94994e+07 14231.7 GPRESSAVG: 225750 3.34269e+13 -2.73279e+08 2037.98 -4.69634e+13 7.70912e+07 -1434.58 3.72944e+13 3.94994e+07 14232.6 ENERGY: 225750 7155.9051 13021.0697 5821.6513 93.6914 -31480.8721 99999999.9999 0.0000 0.0000 8419.5615 99999999.9999 300.6184 99999999.9999 99999999.9999 299.1148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225800 3.34269e+13 -2.7328e+08 1932.04 -4.69634e+13 7.70918e+07 -1885.18 3.72944e+13 3.9499e+07 12992.3 GPRESSURE: 225800 3.34269e+13 -2.7328e+08 1908.82 -4.69634e+13 7.70917e+07 -1899.02 3.72944e+13 3.94989e+07 12960.5 PRESSAVG: 225800 3.34269e+13 -2.73279e+08 1560.52 -4.69634e+13 7.70917e+07 -1604.65 3.72944e+13 3.94995e+07 14274.9 GPRESSAVG: 225800 3.34269e+13 -2.73279e+08 1563.11 -4.69634e+13 7.70917e+07 -1605.78 3.72944e+13 3.94995e+07 14266.2 ENERGY: 225800 7188.4914 12995.8151 5799.5366 84.1006 -31484.9907 99999999.9999 0.0000 0.0000 8346.7018 99999999.9999 298.0170 99999999.9999 99999999.9999 299.2580 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225850 3.34269e+13 -2.73279e+08 1780.69 -4.69634e+13 7.70909e+07 -1036.5 3.72944e+13 3.94984e+07 14962.7 GPRESSURE: 225850 3.34269e+13 -2.73279e+08 1734.28 -4.69634e+13 7.70909e+07 -979.808 3.72944e+13 3.94985e+07 15000.8 PRESSAVG: 225850 3.34269e+13 -2.73279e+08 1771.64 -4.69634e+13 7.70913e+07 -1369.56 3.72944e+13 3.94991e+07 14006.1 GPRESSAVG: 225850 3.34269e+13 -2.73279e+08 1769.11 -4.69634e+13 7.70913e+07 -1369.05 3.72944e+13 3.94991e+07 14006.8 ENERGY: 225850 7167.0063 12961.6472 5834.4036 100.6714 -31513.0356 99999999.9999 0.0000 0.0000 8424.1331 99999999.9999 300.7817 99999999.9999 99999999.9999 300.0044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225900 3.34269e+13 -2.7328e+08 2072.26 -4.69634e+13 7.70909e+07 -1091.31 3.72944e+13 3.94978e+07 15781.2 GPRESSURE: 225900 3.34269e+13 -2.7328e+08 2104.06 -4.69634e+13 7.70909e+07 -1024.92 3.72944e+13 3.94978e+07 15769.8 PRESSAVG: 225900 3.34269e+13 -2.73279e+08 1851 -4.69634e+13 7.70919e+07 -1214.06 3.72944e+13 3.94996e+07 14196.5 GPRESSAVG: 225900 3.34269e+13 -2.73279e+08 1853.78 -4.69634e+13 7.70919e+07 -1212.94 3.72944e+13 3.94996e+07 14194.9 ENERGY: 225900 7172.3668 13087.4420 5858.6552 101.6584 -31521.3013 99999999.9999 0.0000 0.0000 8313.3537 99999999.9999 296.8263 99999999.9999 99999999.9999 297.6146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 225950 3.34269e+13 -2.73278e+08 2141.09 -4.69634e+13 7.70918e+07 -1109.64 3.72944e+13 3.94991e+07 14763.9 GPRESSURE: 225950 3.34269e+13 -2.73278e+08 2153.98 -4.69634e+13 7.70918e+07 -1139.63 3.72944e+13 3.94991e+07 14813.7 PRESSAVG: 225950 3.34269e+13 -2.73279e+08 1954.44 -4.69634e+13 7.70918e+07 -1155.03 3.72944e+13 3.94995e+07 14095.4 GPRESSAVG: 225950 3.34269e+13 -2.73279e+08 1953.67 -4.69634e+13 7.70918e+07 -1158.71 3.72944e+13 3.94995e+07 14086.8 ENERGY: 225950 7169.1904 12979.2168 5823.3954 99.8745 -31503.9813 99999999.9999 0.0000 0.0000 8437.2097 99999999.9999 301.2485 99999999.9999 99999999.9999 299.7622 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226000 3.34269e+13 -2.73279e+08 2192.73 -4.69634e+13 7.70919e+07 -1044.51 3.72944e+13 3.95e+07 13969.1 GPRESSURE: 226000 3.34269e+13 -2.73279e+08 2228.49 -4.69634e+13 7.70919e+07 -1019.69 3.72944e+13 3.95e+07 13983.7 PRESSAVG: 226000 3.34269e+13 -2.73278e+08 2017.45 -4.69634e+13 7.70917e+07 -1332.14 3.72944e+13 3.94991e+07 14421 GPRESSAVG: 226000 3.34269e+13 -2.73278e+08 2018.51 -4.69634e+13 7.70917e+07 -1330.26 3.72944e+13 3.94991e+07 14419 TIMING: 226000 CPU: 7593.22, 0.0335909/step Wall: 7593.22, 0.0335909/step, 0.23327 hours remaining, 71850 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226000 7205.0948 13026.9760 5803.5173 93.1493 -31495.5625 99999999.9999 0.0000 0.0000 8433.3964 99999999.9999 301.1124 99999999.9999 99999999.9999 300.2287 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 WRITING COORDINATES TO DCD FILE AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226050 3.34269e+13 -2.73279e+08 1336.52 -4.69634e+13 7.70905e+07 -1457.81 3.72944e+13 3.95001e+07 14556.3 GPRESSURE: 226050 3.34269e+13 -2.73279e+08 1295.29 -4.69634e+13 7.70905e+07 -1527.57 3.72944e+13 3.95001e+07 14534.7 PRESSAVG: 226050 3.34269e+13 -2.73279e+08 1966.12 -4.69634e+13 7.70913e+07 -1506.34 3.72944e+13 3.94997e+07 14534.8 GPRESSAVG: 226050 3.34269e+13 -2.73279e+08 1967.98 -4.69634e+13 7.70913e+07 -1507.13 3.72944e+13 3.94997e+07 14530.1 ENERGY: 226050 7204.2770 12980.2569 5805.2696 82.1949 -31499.9970 99999999.9999 0.0000 0.0000 8402.9040 99999999.9999 300.0237 99999999.9999 99999999.9999 300.0161 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226100 3.34269e+13 -2.73278e+08 2384.89 -4.69634e+13 7.7091e+07 -1047.62 3.72944e+13 3.95e+07 14228.5 GPRESSURE: 226100 3.34269e+13 -2.73278e+08 2400.47 -4.69634e+13 7.7091e+07 -1020.86 3.72944e+13 3.95e+07 14317.7 PRESSAVG: 226100 3.34269e+13 -2.73279e+08 1837.84 -4.69634e+13 7.70915e+07 -1244.42 3.72944e+13 3.9499e+07 14155.4 GPRESSAVG: 226100 3.34269e+13 -2.73279e+08 1834.55 -4.69634e+13 7.70915e+07 -1242.92 3.72944e+13 3.9499e+07 14147 ENERGY: 226100 7166.2415 13039.7692 5801.0079 91.9778 -31477.0126 99999999.9999 0.0000 0.0000 8325.4183 99999999.9999 297.2571 99999999.9999 99999999.9999 299.0905 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226150 3.34269e+13 -2.73279e+08 2614.25 -4.69634e+13 7.70918e+07 -1242.75 3.72944e+13 3.95005e+07 13977.9 GPRESSURE: 226150 3.34269e+13 -2.73279e+08 2578.9 -4.69634e+13 7.70919e+07 -1212.64 3.72944e+13 3.95005e+07 13967.5 PRESSAVG: 226150 3.34269e+13 -2.73278e+08 1882.55 -4.69634e+13 7.70917e+07 -1504.78 3.72944e+13 3.94995e+07 14473.4 GPRESSAVG: 226150 3.34269e+13 -2.73278e+08 1884.54 -4.69634e+13 7.70917e+07 -1499.75 3.72944e+13 3.94995e+07 14470.4 ENERGY: 226150 7150.7616 12926.6638 5792.4655 91.6703 -31483.8816 99999999.9999 0.0000 0.0000 8339.1743 99999999.9999 297.7482 99999999.9999 99999999.9999 298.1241 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226200 3.34269e+13 -2.73279e+08 1858.61 -4.69634e+13 7.70914e+07 -1451.47 3.72944e+13 3.95e+07 14745.6 GPRESSURE: 226200 3.34269e+13 -2.73279e+08 1851.74 -4.69634e+13 7.70914e+07 -1407.11 3.72944e+13 3.95e+07 14729.8 PRESSAVG: 226200 3.34269e+13 -2.73279e+08 1980.44 -4.69634e+13 7.70915e+07 -1392.2 3.72944e+13 3.94997e+07 14120.1 GPRESSAVG: 226200 3.34269e+13 -2.73279e+08 1974.08 -4.69634e+13 7.70915e+07 -1386.33 3.72944e+13 3.94997e+07 14116.1 ENERGY: 226200 7188.2784 12948.8336 5823.7933 84.1832 -31513.1505 99999999.9999 0.0000 0.0000 8380.4677 99999999.9999 299.2226 99999999.9999 99999999.9999 297.8388 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226250 3.34269e+13 -2.73279e+08 2096.71 -4.69634e+13 7.70909e+07 -1292.6 3.72944e+13 3.94997e+07 15109 GPRESSURE: 226250 3.34269e+13 -2.73279e+08 2113.82 -4.69634e+13 7.70909e+07 -1247.15 3.72944e+13 3.94997e+07 15078.3 PRESSAVG: 226250 3.34269e+13 -2.73279e+08 1927.19 -4.69634e+13 7.70917e+07 -1285.71 3.72944e+13 3.94992e+07 14213.1 GPRESSAVG: 226250 3.34269e+13 -2.73279e+08 1931.84 -4.69634e+13 7.70917e+07 -1287.67 3.72944e+13 3.94992e+07 14210.6 ENERGY: 226250 7223.0865 12888.3430 5779.7402 92.2962 -31508.6963 99999999.9999 0.0000 0.0000 8376.8740 99999999.9999 299.0943 99999999.9999 99999999.9999 297.0340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226300 3.34269e+13 -2.73278e+08 2097.55 -4.69634e+13 7.70912e+07 -1251.07 3.72944e+13 3.9499e+07 13601.1 GPRESSURE: 226300 3.34269e+13 -2.73278e+08 2074.26 -4.69634e+13 7.70912e+07 -1226.37 3.72944e+13 3.9499e+07 13577.4 PRESSAVG: 226300 3.34269e+13 -2.73279e+08 1644.74 -4.69634e+13 7.70916e+07 -1158.99 3.72944e+13 3.94997e+07 14168.9 GPRESSAVG: 226300 3.34269e+13 -2.73279e+08 1642.54 -4.69634e+13 7.70916e+07 -1160.47 3.72944e+13 3.94997e+07 14168 ENERGY: 226300 7246.2663 12984.6993 5780.8654 85.9890 -31501.2515 99999999.9999 0.0000 0.0000 8347.7648 99999999.9999 298.0549 99999999.9999 99999999.9999 297.5933 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226350 3.34269e+13 -2.73279e+08 1509.84 -4.69634e+13 7.70914e+07 -1292.33 3.72944e+13 3.94989e+07 13476.3 GPRESSURE: 226350 3.34269e+13 -2.73279e+08 1492.91 -4.69634e+13 7.70914e+07 -1330.37 3.72944e+13 3.94988e+07 13491.7 PRESSAVG: 226350 3.34269e+13 -2.73278e+08 1792.2 -4.69634e+13 7.70916e+07 -1221.27 3.72944e+13 3.94991e+07 14367.5 GPRESSAVG: 226350 3.34269e+13 -2.73278e+08 1788.52 -4.69634e+13 7.70916e+07 -1222.91 3.72944e+13 3.94991e+07 14362.1 ENERGY: 226350 7192.5033 13051.3622 5795.1483 94.5780 -31502.5037 99999999.9999 0.0000 0.0000 8301.3381 99999999.9999 296.3973 99999999.9999 99999999.9999 297.3618 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226400 3.34269e+13 -2.73278e+08 2336.37 -4.69634e+13 7.70914e+07 -1639.22 3.72944e+13 3.95e+07 13641.7 GPRESSURE: 226400 3.34269e+13 -2.73278e+08 2336 -4.69634e+13 7.70914e+07 -1572.29 3.72944e+13 3.95e+07 13646.9 PRESSAVG: 226400 3.34269e+13 -2.73278e+08 1932.7 -4.69634e+13 7.70916e+07 -1279.92 3.72944e+13 3.94993e+07 13869.2 GPRESSAVG: 226400 3.34269e+13 -2.73278e+08 1935.05 -4.69634e+13 7.70916e+07 -1279.53 3.72944e+13 3.94993e+07 13868 ENERGY: 226400 7173.2085 12908.4863 5750.8141 90.5509 -31436.7574 99999999.9999 0.0000 0.0000 8402.1087 99999999.9999 299.9953 99999999.9999 99999999.9999 298.3239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226450 3.34269e+13 -2.73279e+08 1895.84 -4.69634e+13 7.70916e+07 -1179.91 3.72944e+13 3.94997e+07 14629.8 GPRESSURE: 226450 3.34269e+13 -2.73279e+08 1863.99 -4.69634e+13 7.70916e+07 -1156.45 3.72944e+13 3.94997e+07 14609.5 PRESSAVG: 226450 3.34269e+13 -2.73279e+08 1940.4 -4.69634e+13 7.70916e+07 -1161.88 3.72944e+13 3.94993e+07 14347.6 GPRESSAVG: 226450 3.34269e+13 -2.73279e+08 1937.73 -4.69634e+13 7.70916e+07 -1163.29 3.72944e+13 3.94993e+07 14340.6 ENERGY: 226450 7165.9621 13024.5550 5826.2204 90.0115 -31463.6569 99999999.9999 0.0000 0.0000 8290.6746 99999999.9999 296.0165 99999999.9999 99999999.9999 298.1210 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226500 3.34269e+13 -2.73279e+08 2404.49 -4.69634e+13 7.70907e+07 -1956.89 3.72944e+13 3.94991e+07 14747.2 GPRESSURE: 226500 3.34269e+13 -2.73279e+08 2368.56 -4.69634e+13 7.70908e+07 -1989.28 3.72944e+13 3.94992e+07 14819 PRESSAVG: 226500 3.34269e+13 -2.73279e+08 1923.23 -4.69634e+13 7.70914e+07 -1320.69 3.72944e+13 3.94995e+07 14278.6 GPRESSAVG: 226500 3.34269e+13 -2.73279e+08 1921.15 -4.69634e+13 7.70914e+07 -1319.38 3.72944e+13 3.94995e+07 14278.1 TIMING: 226500 CPU: 7609.99, 0.0335354/step Wall: 7609.99, 0.0335354/step, 0.228227 hours remaining, 71758 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226500 7141.1228 12949.9114 5801.8609 99.9856 -31467.5438 99999999.9999 0.0000 0.0000 8363.9868 99999999.9999 298.6341 99999999.9999 99999999.9999 295.7695 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226550 3.34269e+13 -2.73278e+08 1537.88 -4.69634e+13 7.70922e+07 -1332.82 3.72944e+13 3.94991e+07 14420.9 GPRESSURE: 226550 3.34269e+13 -2.73278e+08 1594.08 -4.69634e+13 7.70922e+07 -1337.21 3.72944e+13 3.9499e+07 14397 PRESSAVG: 226550 3.34269e+13 -2.73279e+08 1735.63 -4.69634e+13 7.70912e+07 -1291.5 3.72944e+13 3.94992e+07 14252.9 GPRESSAVG: 226550 3.34269e+13 -2.73279e+08 1733.79 -4.69634e+13 7.70912e+07 -1289.18 3.72944e+13 3.94992e+07 14250.4 ENERGY: 226550 7162.3908 13020.5886 5760.0654 91.5912 -31491.5691 99999999.9999 0.0000 0.0000 8372.6244 99999999.9999 298.9425 99999999.9999 99999999.9999 298.2913 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226600 3.34269e+13 -2.7328e+08 1877.78 -4.69634e+13 7.7092e+07 -1440.47 3.72944e+13 3.94996e+07 13975.9 GPRESSURE: 226600 3.34269e+13 -2.7328e+08 1908.32 -4.69634e+13 7.7092e+07 -1493.31 3.72944e+13 3.94996e+07 13928.4 PRESSAVG: 226600 3.34269e+13 -2.73279e+08 1820.58 -4.69634e+13 7.70917e+07 -1378.01 3.72944e+13 3.94993e+07 14431.9 GPRESSAVG: 226600 3.34269e+13 -2.73279e+08 1825.4 -4.69634e+13 7.70917e+07 -1387.47 3.72944e+13 3.94993e+07 14427.5 ENERGY: 226600 7213.4230 13000.3887 5776.7359 85.6775 -31488.8027 99999999.9999 0.0000 0.0000 8403.2590 99999999.9999 300.0363 99999999.9999 99999999.9999 299.3146 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226650 3.34269e+13 -2.73279e+08 1884.03 -4.69634e+13 7.70919e+07 -1163.23 3.72944e+13 3.94988e+07 14595.1 GPRESSURE: 226650 3.34269e+13 -2.73279e+08 1983.62 -4.69634e+13 7.7092e+07 -1168.54 3.72944e+13 3.94987e+07 14569.1 PRESSAVG: 226650 3.34269e+13 -2.73279e+08 1793.44 -4.69634e+13 7.70918e+07 -1218.55 3.72944e+13 3.94996e+07 14365.8 GPRESSAVG: 226650 3.34269e+13 -2.73279e+08 1793.96 -4.69634e+13 7.70918e+07 -1213.6 3.72944e+13 3.94996e+07 14362.5 ENERGY: 226650 7227.4629 13065.3363 5828.8917 92.5500 -31470.7704 99999999.9999 0.0000 0.0000 8320.1696 99999999.9999 297.0697 99999999.9999 99999999.9999 299.0201 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226700 3.34269e+13 -2.73279e+08 1663.93 -4.69634e+13 7.7091e+07 -1789.01 3.72944e+13 3.94996e+07 14591.6 GPRESSURE: 226700 3.34269e+13 -2.73279e+08 1703.93 -4.69634e+13 7.7091e+07 -1738.37 3.72944e+13 3.94995e+07 14619.1 PRESSAVG: 226700 3.34269e+13 -2.73278e+08 2141.9 -4.69634e+13 7.70918e+07 -1317.7 3.72944e+13 3.94992e+07 14206.3 GPRESSAVG: 226700 3.34269e+13 -2.73278e+08 2138.37 -4.69634e+13 7.70918e+07 -1314.88 3.72944e+13 3.94992e+07 14199.7 ENERGY: 226700 7241.6688 13009.8238 5816.4012 85.7815 -31465.0356 99999999.9999 0.0000 0.0000 8326.3641 99999999.9999 297.2908 99999999.9999 99999999.9999 298.5804 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226750 3.34269e+13 -2.73278e+08 2744.21 -4.69634e+13 7.70918e+07 -1538.04 3.72944e+13 3.94991e+07 14478.1 GPRESSURE: 226750 3.34269e+13 -2.73278e+08 2784.05 -4.69634e+13 7.70918e+07 -1459.98 3.72944e+13 3.94991e+07 14478.8 PRESSAVG: 226750 3.34269e+13 -2.73279e+08 1941.02 -4.69634e+13 7.70916e+07 -1298.45 3.72944e+13 3.94995e+07 14500.9 GPRESSAVG: 226750 3.34269e+13 -2.73279e+08 1941.03 -4.69634e+13 7.70916e+07 -1299.67 3.72944e+13 3.94995e+07 14499.2 ENERGY: 226750 7150.5247 13021.4982 5765.0902 83.2562 -31427.3938 99999999.9999 0.0000 0.0000 8445.1479 99999999.9999 301.5320 99999999.9999 99999999.9999 299.7449 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226800 3.34269e+13 -2.73278e+08 1773.72 -4.69634e+13 7.70907e+07 -730.569 3.72944e+13 3.95006e+07 14871.8 GPRESSURE: 226800 3.34269e+13 -2.73278e+08 1754.42 -4.69634e+13 7.70907e+07 -685.849 3.72944e+13 3.95006e+07 14838.4 PRESSAVG: 226800 3.34269e+13 -2.73279e+08 2161.81 -4.69634e+13 7.70915e+07 -1120.8 3.72944e+13 3.94996e+07 14274.6 GPRESSAVG: 226800 3.34269e+13 -2.73279e+08 2162.38 -4.69634e+13 7.70915e+07 -1116.01 3.72944e+13 3.94996e+07 14270.6 ENERGY: 226800 7131.2348 12979.5125 5794.8106 93.8026 -31478.7946 99999999.9999 0.0000 0.0000 8416.9547 99999999.9999 300.5253 99999999.9999 99999999.9999 299.1365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226850 3.34269e+13 -2.73279e+08 1700.14 -4.69634e+13 7.7092e+07 -604.942 3.72944e+13 3.94986e+07 14206.6 GPRESSURE: 226850 3.34269e+13 -2.73279e+08 1562.13 -4.69634e+13 7.7092e+07 -582.138 3.72944e+13 3.94985e+07 14216.9 PRESSAVG: 226850 3.34269e+13 -2.73279e+08 1838.42 -4.69634e+13 7.70917e+07 -1261.84 3.72944e+13 3.94996e+07 14313.3 GPRESSAVG: 226850 3.34269e+13 -2.73279e+08 1836.9 -4.69634e+13 7.70917e+07 -1262.15 3.72944e+13 3.94996e+07 14310.5 ENERGY: 226850 7182.0445 13043.7250 5760.0839 89.1232 -31497.2189 99999999.9999 0.0000 0.0000 8416.3694 99999999.9999 300.5045 99999999.9999 99999999.9999 299.4847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226900 3.34269e+13 -2.73278e+08 1312.87 -4.69634e+13 7.70912e+07 -1224.05 3.72944e+13 3.95e+07 14687.8 GPRESSURE: 226900 3.34269e+13 -2.73278e+08 1329.43 -4.69634e+13 7.70912e+07 -1187.94 3.72944e+13 3.95e+07 14690.6 PRESSAVG: 226900 3.34269e+13 -2.73278e+08 1920.92 -4.69634e+13 7.70917e+07 -1274.1 3.72944e+13 3.94992e+07 14081.4 GPRESSAVG: 226900 3.34269e+13 -2.73278e+08 1919.29 -4.69634e+13 7.70917e+07 -1276.24 3.72944e+13 3.94992e+07 14078.9 ENERGY: 226900 7220.2080 13058.2283 5791.3652 97.5417 -31500.9056 99999999.9999 0.0000 0.0000 8424.4547 99999999.9999 300.7931 99999999.9999 99999999.9999 300.9792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 226950 3.34269e+13 -2.73278e+08 1246.75 -4.69634e+13 7.70915e+07 -1205.55 3.72944e+13 3.94997e+07 14610 GPRESSURE: 226950 3.34269e+13 -2.73278e+08 1280.6 -4.69634e+13 7.70915e+07 -1186.29 3.72944e+13 3.94998e+07 14625.7 PRESSAVG: 226950 3.34269e+13 -2.73278e+08 1864.19 -4.69634e+13 7.70917e+07 -1350.73 3.72944e+13 3.94996e+07 14119.4 GPRESSAVG: 226950 3.34269e+13 -2.73278e+08 1868.13 -4.69634e+13 7.70917e+07 -1350.46 3.72944e+13 3.94996e+07 14116.8 ENERGY: 226950 7217.5381 13117.6571 5785.1724 109.5073 -31500.9177 99999999.9999 0.0000 0.0000 8325.6890 99999999.9999 297.2667 99999999.9999 99999999.9999 299.4072 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227000 3.34269e+13 -2.73278e+08 2437.76 -4.69634e+13 7.70922e+07 -889.805 3.72944e+13 3.94999e+07 14368.5 GPRESSURE: 227000 3.34269e+13 -2.73278e+08 2409.72 -4.69634e+13 7.70922e+07 -935.138 3.72944e+13 3.94999e+07 14337.4 PRESSAVG: 227000 3.34269e+13 -2.73279e+08 1794.23 -4.69634e+13 7.70918e+07 -1027.65 3.72944e+13 3.9499e+07 14454.4 GPRESSAVG: 227000 3.34269e+13 -2.73279e+08 1790.65 -4.69634e+13 7.70918e+07 -1027.17 3.72944e+13 3.9499e+07 14448.5 TIMING: 227000 CPU: 7626.89, 0.033803/step Wall: 7626.89, 0.033803/step, 0.225353 hours remaining, 71855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 227000 7228.5316 12977.7207 5783.9490 85.0895 -31493.5944 99999999.9999 0.0000 0.0000 8351.9943 99999999.9999 298.2060 99999999.9999 99999999.9999 298.9007 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227050 3.34269e+13 -2.73278e+08 1753.14 -4.69634e+13 7.70913e+07 -1517.62 3.72944e+13 3.94987e+07 14577.7 GPRESSURE: 227050 3.34269e+13 -2.73278e+08 1732.18 -4.69634e+13 7.70912e+07 -1484.25 3.72944e+13 3.94987e+07 14583.4 PRESSAVG: 227050 3.34269e+13 -2.73279e+08 2185.76 -4.69634e+13 7.70917e+07 -1181.63 3.72944e+13 3.94994e+07 14337.5 GPRESSAVG: 227050 3.34269e+13 -2.73279e+08 2185.58 -4.69634e+13 7.70917e+07 -1181.83 3.72944e+13 3.94994e+07 14335.3 ENERGY: 227050 7234.6721 13055.3415 5787.8649 94.5722 -31479.5188 99999999.9999 0.0000 0.0000 8340.9581 99999999.9999 297.8119 99999999.9999 99999999.9999 298.6961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227100 3.34269e+13 -2.73278e+08 1509.55 -4.69634e+13 7.70907e+07 -973.709 3.72944e+13 3.94995e+07 13642.9 GPRESSURE: 227100 3.34269e+13 -2.73278e+08 1555.6 -4.69634e+13 7.70908e+07 -951.905 3.72944e+13 3.94995e+07 13593.3 PRESSAVG: 227100 3.34269e+13 -2.73278e+08 1647.71 -4.69634e+13 7.70915e+07 -1155.85 3.72944e+13 3.9499e+07 14682.2 GPRESSAVG: 227100 3.34269e+13 -2.73278e+08 1647.34 -4.69634e+13 7.70915e+07 -1155.25 3.72944e+13 3.9499e+07 14677.3 ENERGY: 227100 7188.9658 12997.2172 5763.8982 83.1589 -31472.9315 99999999.9999 0.0000 0.0000 8432.4442 99999999.9999 301.0784 99999999.9999 99999999.9999 300.1599 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227150 3.34269e+13 -2.73279e+08 2113.76 -4.69634e+13 7.70918e+07 -1574.5 3.72944e+13 3.94995e+07 13798.6 GPRESSURE: 227150 3.34269e+13 -2.73279e+08 2105.84 -4.69634e+13 7.70918e+07 -1552.19 3.72944e+13 3.94995e+07 13827.9 PRESSAVG: 227150 3.34269e+13 -2.73279e+08 1870.35 -4.69634e+13 7.70913e+07 -1273.62 3.72944e+13 3.94994e+07 14011.7 GPRESSAVG: 227150 3.34269e+13 -2.73279e+08 1872.67 -4.69634e+13 7.70913e+07 -1274.27 3.72944e+13 3.94994e+07 14011.5 ENERGY: 227150 7191.1330 13126.7697 5832.7089 91.7472 -31488.6432 99999999.9999 0.0000 0.0000 8254.2481 99999999.9999 294.7160 99999999.9999 99999999.9999 299.2614 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227200 3.34269e+13 -2.73278e+08 1265.92 -4.69634e+13 7.70921e+07 -2265.64 3.72944e+13 3.95e+07 14553.6 GPRESSURE: 227200 3.34269e+13 -2.73278e+08 1260.97 -4.69634e+13 7.70921e+07 -2324.03 3.72944e+13 3.95e+07 14528.5 PRESSAVG: 227200 3.34269e+13 -2.73278e+08 1767.83 -4.69634e+13 7.70917e+07 -1583.98 3.72944e+13 3.94996e+07 14348.1 GPRESSAVG: 227200 3.34269e+13 -2.73278e+08 1766.75 -4.69634e+13 7.70917e+07 -1585.39 3.72944e+13 3.94996e+07 14345.1 ENERGY: 227200 7198.9795 13099.2484 5777.7681 93.3225 -31446.5204 99999999.9999 0.0000 0.0000 8323.4119 99999999.9999 297.1854 99999999.9999 99999999.9999 299.3083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227250 3.34269e+13 -2.7328e+08 1844.83 -4.69634e+13 7.70918e+07 -968.73 3.72944e+13 3.94997e+07 14445.1 GPRESSURE: 227250 3.34269e+13 -2.7328e+08 1854.94 -4.69634e+13 7.70918e+07 -931.092 3.72944e+13 3.94997e+07 14482.9 PRESSAVG: 227250 3.34269e+13 -2.73279e+08 2326.61 -4.69634e+13 7.70921e+07 -1247.69 3.72944e+13 3.94994e+07 14235.5 GPRESSAVG: 227250 3.34269e+13 -2.73279e+08 2329.72 -4.69634e+13 7.70921e+07 -1248.53 3.72944e+13 3.94994e+07 14230.6 ENERGY: 227250 7238.1528 13084.4550 5755.9886 87.0514 -31490.4714 99999999.9999 0.0000 0.0000 8439.9436 99999999.9999 301.3462 99999999.9999 99999999.9999 301.0517 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227300 3.34269e+13 -2.73279e+08 2496.96 -4.69634e+13 7.70908e+07 -1724.46 3.72944e+13 3.9499e+07 13278.9 GPRESSURE: 227300 3.34269e+13 -2.73279e+08 2553.7 -4.69634e+13 7.70907e+07 -1778.25 3.72944e+13 3.94991e+07 13394 PRESSAVG: 227300 3.34269e+13 -2.73279e+08 1864.77 -4.69634e+13 7.70917e+07 -1084.02 3.72944e+13 3.94994e+07 14458.7 GPRESSAVG: 227300 3.34269e+13 -2.73279e+08 1862.52 -4.69634e+13 7.70917e+07 -1083.98 3.72944e+13 3.94994e+07 14458.7 ENERGY: 227300 7193.0989 13137.3391 5788.2769 89.8154 -31452.8429 99999999.9999 0.0000 0.0000 8360.3146 99999999.9999 298.5030 99999999.9999 99999999.9999 300.0447 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227350 3.34269e+13 -2.73278e+08 1609.28 -4.69634e+13 7.70917e+07 -911.445 3.72944e+13 3.94989e+07 13955.6 GPRESSURE: 227350 3.34269e+13 -2.73278e+08 1611.42 -4.69634e+13 7.70917e+07 -992.373 3.72944e+13 3.9499e+07 14040.8 PRESSAVG: 227350 3.34269e+13 -2.73279e+08 2062.88 -4.69634e+13 7.70919e+07 -1405.63 3.72944e+13 3.94991e+07 14159.3 GPRESSAVG: 227350 3.34269e+13 -2.73279e+08 2064.75 -4.69634e+13 7.70919e+07 -1408.68 3.72944e+13 3.94991e+07 14152.1 ENERGY: 227350 7163.3908 12977.5722 5849.5968 83.4910 -31433.7332 99999999.9999 0.0000 0.0000 8319.6134 99999999.9999 297.0498 99999999.9999 99999999.9999 299.2849 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227400 3.34269e+13 -2.73278e+08 1391.43 -4.69634e+13 7.70915e+07 -1571.19 3.72944e+13 3.95013e+07 13249.7 GPRESSURE: 227400 3.34269e+13 -2.73278e+08 1373.95 -4.69634e+13 7.70915e+07 -1519.02 3.72944e+13 3.95013e+07 13272.6 PRESSAVG: 227400 3.34269e+13 -2.73279e+08 1711.75 -4.69634e+13 7.70918e+07 -1132.59 3.72944e+13 3.94993e+07 13954.3 GPRESSAVG: 227400 3.34269e+13 -2.73279e+08 1711.4 -4.69634e+13 7.70918e+07 -1125.46 3.72944e+13 3.94993e+07 13955.1 ENERGY: 227400 7234.7807 13038.8910 5796.9301 101.3559 -31483.3474 99999999.9999 0.0000 0.0000 8367.6772 99999999.9999 298.7659 99999999.9999 99999999.9999 299.6424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227450 3.34269e+13 -2.73278e+08 1192.76 -4.69634e+13 7.70925e+07 -1208.38 3.72944e+13 3.94992e+07 14994.3 GPRESSURE: 227450 3.34269e+13 -2.73278e+08 1180.41 -4.69634e+13 7.70926e+07 -1231.18 3.72944e+13 3.94992e+07 14961.7 PRESSAVG: 227450 3.34269e+13 -2.73279e+08 1665.54 -4.69634e+13 7.70917e+07 -1333.51 3.72944e+13 3.94993e+07 14277.9 GPRESSAVG: 227450 3.34269e+13 -2.73279e+08 1665.42 -4.69634e+13 7.70917e+07 -1336.74 3.72944e+13 3.94993e+07 14267.5 ENERGY: 227450 7230.1047 13031.3802 5801.1026 99.0279 -31502.4774 99999999.9999 0.0000 0.0000 8459.6807 99999999.9999 302.0509 99999999.9999 99999999.9999 300.4220 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227500 3.34269e+13 -2.73279e+08 2315.52 -4.69634e+13 7.70916e+07 -1507.96 3.72944e+13 3.95002e+07 14571.8 GPRESSURE: 227500 3.34269e+13 -2.73279e+08 2255.47 -4.69634e+13 7.70916e+07 -1547.26 3.72944e+13 3.95001e+07 14675.3 PRESSAVG: 227500 3.34269e+13 -2.73279e+08 1882.96 -4.69634e+13 7.70914e+07 -1009.48 3.72944e+13 3.94995e+07 14191.3 GPRESSAVG: 227500 3.34269e+13 -2.73279e+08 1881.19 -4.69634e+13 7.70914e+07 -1009.57 3.72944e+13 3.94995e+07 14189.1 TIMING: 227500 CPU: 7643.68, 0.0335929/step Wall: 7643.68, 0.0335929/step, 0.219287 hours remaining, 71780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 227500 7198.6676 13164.4847 5799.0723 98.3211 -31483.4607 99999999.9999 0.0000 0.0000 8350.8132 99999999.9999 298.1638 99999999.9999 99999999.9999 300.1963 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227550 3.34269e+13 -2.73278e+08 1889.75 -4.69634e+13 7.70917e+07 -1739.19 3.72944e+13 3.94981e+07 14166.3 GPRESSURE: 227550 3.34269e+13 -2.73278e+08 1911.62 -4.69634e+13 7.70917e+07 -1759.61 3.72944e+13 3.94981e+07 14171.2 PRESSAVG: 227550 3.34269e+13 -2.73279e+08 2018.92 -4.69634e+13 7.70913e+07 -1358.77 3.72944e+13 3.94993e+07 14402.1 GPRESSAVG: 227550 3.34269e+13 -2.73279e+08 2023.56 -4.69634e+13 7.70913e+07 -1355.66 3.72944e+13 3.94993e+07 14398.3 ENERGY: 227550 7180.3552 13149.1684 5779.6361 82.5450 -31468.3271 99999999.9999 0.0000 0.0000 8415.4624 99999999.9999 300.4721 99999999.9999 99999999.9999 300.0309 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227600 3.34269e+13 -2.73278e+08 2313.23 -4.69634e+13 7.70909e+07 -1407.7 3.72944e+13 3.94992e+07 13773.7 GPRESSURE: 227600 3.34269e+13 -2.73278e+08 2335.9 -4.69634e+13 7.70908e+07 -1462.8 3.72944e+13 3.94991e+07 13802 PRESSAVG: 227600 3.34269e+13 -2.73279e+08 2297.32 -4.69634e+13 7.70918e+07 -1320.7 3.72944e+13 3.94995e+07 14346.9 GPRESSAVG: 227600 3.34269e+13 -2.73279e+08 2294.56 -4.69634e+13 7.70918e+07 -1324.63 3.72944e+13 3.94995e+07 14340.2 ENERGY: 227600 7249.4649 13016.4432 5830.1814 100.4862 -31463.3522 99999999.9999 0.0000 0.0000 8328.9301 99999999.9999 297.3825 99999999.9999 99999999.9999 300.4836 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227650 3.34269e+13 -2.73278e+08 2290.81 -4.69634e+13 7.7091e+07 -1922.06 3.72944e+13 3.94993e+07 14449 GPRESSURE: 227650 3.34269e+13 -2.73278e+08 2255.04 -4.69634e+13 7.7091e+07 -1998.13 3.72944e+13 3.94993e+07 14502.5 PRESSAVG: 227650 3.34269e+13 -2.73279e+08 1758.13 -4.69634e+13 7.70915e+07 -1524.72 3.72944e+13 3.94996e+07 14171.3 GPRESSAVG: 227650 3.34269e+13 -2.73279e+08 1756.57 -4.69634e+13 7.70915e+07 -1522.84 3.72944e+13 3.94996e+07 14167.6 ENERGY: 227650 7186.6619 13046.2771 5799.0691 84.9387 -31484.6350 99999999.9999 0.0000 0.0000 8418.3907 99999999.9999 300.5766 99999999.9999 99999999.9999 300.5391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227700 3.34269e+13 -2.73279e+08 1999.33 -4.69634e+13 7.70924e+07 -1737.56 3.72944e+13 3.94999e+07 14706.3 GPRESSURE: 227700 3.34269e+13 -2.73279e+08 1987.77 -4.69634e+13 7.70923e+07 -1706.35 3.72944e+13 3.94999e+07 14754.9 PRESSAVG: 227700 3.34269e+13 -2.73279e+08 1835.26 -4.69634e+13 7.7092e+07 -1366.48 3.72944e+13 3.94993e+07 14195.4 GPRESSAVG: 227700 3.34269e+13 -2.73279e+08 1836.82 -4.69634e+13 7.7092e+07 -1368.85 3.72944e+13 3.94994e+07 14194.4 ENERGY: 227700 7211.9052 13065.1246 5822.3835 93.1212 -31496.7493 99999999.9999 0.0000 0.0000 8291.7787 99999999.9999 296.0560 99999999.9999 99999999.9999 300.1696 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227750 3.34269e+13 -2.73279e+08 1854.97 -4.69634e+13 7.70922e+07 -1110.53 3.72944e+13 3.94989e+07 13942.1 GPRESSURE: 227750 3.34269e+13 -2.73279e+08 1808.79 -4.69634e+13 7.70923e+07 -1109.03 3.72944e+13 3.94989e+07 13947.1 PRESSAVG: 227750 3.34269e+13 -2.73279e+08 1953.6 -4.69634e+13 7.70914e+07 -1212.1 3.72944e+13 3.94996e+07 14499.5 GPRESSAVG: 227750 3.34269e+13 -2.73279e+08 1950.4 -4.69634e+13 7.70914e+07 -1212.1 3.72944e+13 3.94996e+07 14493.5 ENERGY: 227750 7212.2170 13068.4434 5792.7835 87.2310 -31467.8618 99999999.9999 0.0000 0.0000 8409.5182 99999999.9999 300.2598 99999999.9999 99999999.9999 299.9811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227800 3.34269e+13 -2.73279e+08 631.147 -4.69634e+13 7.70915e+07 -1607.04 3.72944e+13 3.94999e+07 14231.1 GPRESSURE: 227800 3.34269e+13 -2.73279e+08 677.185 -4.69634e+13 7.70915e+07 -1690.91 3.72944e+13 3.94999e+07 14289.6 PRESSAVG: 227800 3.34269e+13 -2.73278e+08 1975.61 -4.69634e+13 7.70911e+07 -1332.01 3.72944e+13 3.94998e+07 14436 GPRESSAVG: 227800 3.34269e+13 -2.73278e+08 1974.02 -4.69634e+13 7.70911e+07 -1335.37 3.72944e+13 3.94998e+07 14432.5 ENERGY: 227800 7232.7554 13100.8396 5786.1352 82.1296 -31471.9627 99999999.9999 0.0000 0.0000 8417.4346 99999999.9999 300.5425 99999999.9999 99999999.9999 301.6452 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227850 3.34269e+13 -2.73278e+08 2756.39 -4.69634e+13 7.70915e+07 -1789.56 3.72944e+13 3.94983e+07 14280.8 GPRESSURE: 227850 3.34269e+13 -2.73278e+08 2759.82 -4.69634e+13 7.70916e+07 -1858.89 3.72944e+13 3.94982e+07 14322.1 PRESSAVG: 227850 3.34269e+13 -2.73278e+08 1728.04 -4.69634e+13 7.70916e+07 -1142.61 3.72944e+13 3.9499e+07 14258.1 GPRESSAVG: 227850 3.34269e+13 -2.73278e+08 1727.63 -4.69634e+13 7.70916e+07 -1138.32 3.72944e+13 3.9499e+07 14256.6 ENERGY: 227850 7214.3247 13192.8587 5802.1785 90.7197 -31475.6790 99999999.9999 0.0000 0.0000 8307.9015 99999999.9999 296.6316 99999999.9999 99999999.9999 300.9604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227900 3.34269e+13 -2.73279e+08 1531.62 -4.69634e+13 7.70913e+07 -987.908 3.72944e+13 3.94994e+07 14318.1 GPRESSURE: 227900 3.34269e+13 -2.73279e+08 1555.33 -4.69634e+13 7.70912e+07 -1021.1 3.72944e+13 3.94995e+07 14328.3 PRESSAVG: 227900 3.34269e+13 -2.73279e+08 2093.56 -4.69634e+13 7.70914e+07 -1740.4 3.72944e+13 3.9499e+07 14527.4 GPRESSAVG: 227900 3.34269e+13 -2.73279e+08 2095.65 -4.69634e+13 7.70914e+07 -1735.98 3.72944e+13 3.9499e+07 14523 ENERGY: 227900 7153.3202 13057.2925 5820.4644 81.4179 -31498.8313 99999999.9999 0.0000 0.0000 8421.6775 99999999.9999 300.6940 99999999.9999 99999999.9999 301.0777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 227950 3.34269e+13 -2.73279e+08 728.149 -4.69634e+13 7.70912e+07 -1365.02 3.72944e+13 3.95001e+07 14742.6 GPRESSURE: 227950 3.34269e+13 -2.73279e+08 772.644 -4.69634e+13 7.70911e+07 -1354.42 3.72944e+13 3.95001e+07 14707.1 PRESSAVG: 227950 3.34269e+13 -2.73279e+08 2011.99 -4.69634e+13 7.70916e+07 -862.981 3.72944e+13 3.94997e+07 14398 GPRESSAVG: 227950 3.34269e+13 -2.73279e+08 2014.63 -4.69634e+13 7.70916e+07 -864.255 3.72944e+13 3.94997e+07 14394 ENERGY: 227950 7161.6453 13055.2184 5841.8040 91.4418 -31475.0187 99999999.9999 0.0000 0.0000 8408.2261 99999999.9999 300.2137 99999999.9999 99999999.9999 300.1706 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 228000 3.34269e+13 -2.73278e+08 1682.16 -4.69634e+13 7.70916e+07 -551.726 3.72944e+13 3.94992e+07 13652.4 GPRESSURE: 228000 3.34269e+13 -2.73279e+08 1721.24 -4.69634e+13 7.70916e+07 -569.411 3.72944e+13 3.94992e+07 13653.7 PRESSAVG: 228000 3.34269e+13 -2.73279e+08 1957.55 -4.69634e+13 7.70915e+07 -1054.14 3.72944e+13 3.94989e+07 14355.6 GPRESSAVG: 228000 3.34269e+13 -2.73279e+08 1956.6 -4.69634e+13 7.70915e+07 -1055.36 3.72944e+13 3.94989e+07 14354.6 TIMING: 228000 CPU: 7660.55, 0.0337281/step Wall: 7660.55, 0.0337281/step, 0.215485 hours remaining, 71802 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228000 7212.3411 12987.6995 5822.1366 74.3485 -31493.6130 99999999.9999 0.0000 0.0000 8420.7263 99999999.9999 300.6600 99999999.9999 99999999.9999 300.0095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 PRESSURE: 228050 3.34269e+13 -2.73279e+08 1504.19 -4.69634e+13 7.70915e+07 -1155.52 3.72944e+13 3.9499e+07 13788.8 GPRESSURE: 228050 3.34269e+13 -2.73279e+08 1503.74 -4.69634e+13 7.70915e+07 -1193.91 3.72944e+13 3.9499e+07 13808.5 PRESSAVG: 228050 3.34269e+13 -2.73278e+08 1881.93 -4.69634e+13 7.70916e+07 -1321.76 3.72944e+13 3.94992e+07 14084.9 GPRESSAVG: 228050 3.34269e+13 -2.73278e+08 1882.79 -4.69634e+13 7.70916e+07 -1321.98 3.72944e+13 3.94992e+07 14079.9 ENERGY: 228050 7162.9658 13022.9502 5796.6105 85.4071 -31521.9439 99999999.9999 0.0000 0.0000 8482.8106 99999999.9999 302.8767 99999999.9999 99999999.9999 301.6459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228100 3.34269e+13 -2.73279e+08 2400.2 -4.69634e+13 7.70916e+07 -1100.44 3.72944e+13 3.94987e+07 15166.6 GPRESSURE: 228100 3.34269e+13 -2.73279e+08 2433.06 -4.69634e+13 7.70916e+07 -1190.58 3.72944e+13 3.94987e+07 15167 PRESSAVG: 228100 3.34269e+13 -2.73278e+08 2134.17 -4.69634e+13 7.70916e+07 -1194.18 3.72944e+13 3.94989e+07 14742.7 GPRESSAVG: 228100 3.34269e+13 -2.73278e+08 2128.67 -4.69634e+13 7.70916e+07 -1194.57 3.72944e+13 3.94989e+07 14740 ENERGY: 228100 7201.6380 13142.1969 5783.9736 90.4256 -31491.1599 99999999.9999 0.0000 0.0000 8379.8847 99999999.9999 299.2018 99999999.9999 99999999.9999 301.6383 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228150 3.34269e+13 -2.73279e+08 1798.9 -4.69634e+13 7.70913e+07 -1458.16 3.72944e+13 3.95006e+07 14981.2 GPRESSURE: 228150 3.34269e+13 -2.73279e+08 1817.47 -4.69634e+13 7.70912e+07 -1508.5 3.72944e+13 3.95006e+07 15015.4 PRESSAVG: 228150 3.34269e+13 -2.73279e+08 1862.45 -4.69634e+13 7.70915e+07 -1374.82 3.72944e+13 3.94994e+07 13820.2 GPRESSAVG: 228150 3.34269e+13 -2.73279e+08 1869.73 -4.69634e+13 7.70915e+07 -1381.16 3.72944e+13 3.94994e+07 13818.6 ENERGY: 228150 7150.4171 13106.1734 5777.7656 99.8476 -31511.3311 99999999.9999 0.0000 0.0000 8460.4480 99999999.9999 302.0783 99999999.9999 99999999.9999 300.3091 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228200 3.34269e+13 -2.73278e+08 2095.76 -4.69634e+13 7.70913e+07 -1835.78 3.72944e+13 3.94998e+07 14151.3 GPRESSURE: 228200 3.34269e+13 -2.73279e+08 2063.35 -4.69634e+13 7.70914e+07 -1749.39 3.72944e+13 3.94999e+07 14114.1 PRESSAVG: 228200 3.34269e+13 -2.73278e+08 2170.45 -4.69634e+13 7.70917e+07 -1249.96 3.72944e+13 3.94996e+07 14511.5 GPRESSAVG: 228200 3.34269e+13 -2.73278e+08 2166.28 -4.69634e+13 7.70917e+07 -1248.28 3.72944e+13 3.94996e+07 14511.2 ENERGY: 228200 7141.0881 13060.7612 5825.5208 100.8347 -31466.0811 99999999.9999 0.0000 0.0000 8485.0514 99999999.9999 302.9567 99999999.9999 99999999.9999 301.6205 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228250 3.34269e+13 -2.73279e+08 1231.33 -4.69634e+13 7.70925e+07 -1330.01 3.72944e+13 3.95e+07 13938.4 GPRESSURE: 228250 3.34269e+13 -2.73279e+08 1232.46 -4.69634e+13 7.70925e+07 -1305.75 3.72944e+13 3.95e+07 13941.9 PRESSAVG: 228250 3.34269e+13 -2.73279e+08 1731.59 -4.69634e+13 7.70918e+07 -1222.93 3.72944e+13 3.94994e+07 14274.3 GPRESSAVG: 228250 3.34269e+13 -2.73279e+08 1733.35 -4.69634e+13 7.70918e+07 -1215.81 3.72944e+13 3.94994e+07 14270.5 ENERGY: 228250 7195.4437 13008.3147 5832.9980 93.2796 -31498.5172 99999999.9999 0.0000 0.0000 8443.3028 99999999.9999 301.4661 99999999.9999 99999999.9999 301.9429 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228300 3.34269e+13 -2.73278e+08 1875.38 -4.69634e+13 7.7092e+07 -1371.39 3.72944e+13 3.94981e+07 13556.4 GPRESSURE: 228300 3.34269e+13 -2.73278e+08 1898.65 -4.69634e+13 7.70919e+07 -1351.51 3.72944e+13 3.9498e+07 13615.5 PRESSAVG: 228300 3.34269e+13 -2.73278e+08 1951.24 -4.69634e+13 7.70917e+07 -1389.17 3.72944e+13 3.9499e+07 13942.7 GPRESSAVG: 228300 3.34269e+13 -2.73278e+08 1951.49 -4.69634e+13 7.70917e+07 -1396.95 3.72944e+13 3.9499e+07 13943.8 ENERGY: 228300 7214.2899 13088.2638 5806.1375 95.5304 -31484.1001 99999999.9999 0.0000 0.0000 8433.4063 99999999.9999 301.1127 99999999.9999 99999999.9999 300.3768 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228350 3.34269e+13 -2.73279e+08 1396.31 -4.69634e+13 7.70918e+07 -956.848 3.72944e+13 3.94989e+07 14522.3 GPRESSURE: 228350 3.34269e+13 -2.73279e+08 1468.06 -4.69634e+13 7.70918e+07 -938.998 3.72944e+13 3.94989e+07 14520.9 PRESSAVG: 228350 3.34269e+13 -2.73279e+08 1860.37 -4.69634e+13 7.70918e+07 -1548.19 3.72944e+13 3.94993e+07 14105.1 GPRESSAVG: 228350 3.34269e+13 -2.73279e+08 1856.41 -4.69634e+13 7.70918e+07 -1544 3.72944e+13 3.94993e+07 14098.9 ENERGY: 228350 7180.5259 13019.2189 5842.6671 87.9795 -31506.7426 99999999.9999 0.0000 0.0000 8412.2930 99999999.9999 300.3589 99999999.9999 99999999.9999 300.2237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7699.99 LOAD: AVG 3.04363 MAX 3.30488 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.997716 LDB: TIME 7699.99 LOAD: AVG 3.04363 MAX 3.10407 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.997716 PRESSURE: 228400 3.34269e+13 -2.73278e+08 2133.92 -4.69634e+13 7.70914e+07 -1119.44 3.72944e+13 3.94991e+07 14300.1 GPRESSURE: 228400 3.34269e+13 -2.73278e+08 2107.27 -4.69634e+13 7.70914e+07 -1073.98 3.72944e+13 3.94991e+07 14305.7 PRESSAVG: 228400 3.34269e+13 -2.73279e+08 2020.06 -4.69634e+13 7.70914e+07 -1001.05 3.72944e+13 3.94993e+07 14455.4 GPRESSAVG: 228400 3.34269e+13 -2.73279e+08 2024.16 -4.69634e+13 7.70914e+07 -999.562 3.72944e+13 3.94993e+07 14451.5 ENERGY: 228400 7215.9976 12993.4414 5838.3626 91.5863 -31527.6368 99999999.9999 0.0000 0.0000 8438.3902 99999999.9999 301.2907 99999999.9999 99999999.9999 299.6068 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228450 3.34269e+13 -2.73279e+08 1739.01 -4.69634e+13 7.70928e+07 -437.823 3.72944e+13 3.94995e+07 14110.5 GPRESSURE: 228450 3.34269e+13 -2.73279e+08 1791.7 -4.69634e+13 7.70927e+07 -486.086 3.72944e+13 3.94995e+07 14182.1 PRESSAVG: 228450 3.34269e+13 -2.73278e+08 1730.62 -4.69634e+13 7.70918e+07 -1232.57 3.72944e+13 3.94999e+07 14457.5 GPRESSAVG: 228450 3.34269e+13 -2.73278e+08 1727.05 -4.69634e+13 7.70918e+07 -1232.73 3.72944e+13 3.94998e+07 14458.6 ENERGY: 228450 7119.5542 13041.5060 5808.6529 87.3856 -31466.0455 99999999.9999 0.0000 0.0000 8375.4855 99999999.9999 299.0447 99999999.9999 99999999.9999 300.0238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228500 3.34269e+13 -2.7328e+08 2647.18 -4.69634e+13 7.70914e+07 -1567.89 3.72944e+13 3.94997e+07 14783.2 GPRESSURE: 228500 3.34269e+13 -2.7328e+08 2651.82 -4.69634e+13 7.70914e+07 -1593.61 3.72944e+13 3.94998e+07 14791.5 PRESSAVG: 228500 3.34269e+13 -2.73279e+08 2304.27 -4.69634e+13 7.70914e+07 -1293.87 3.72944e+13 3.94988e+07 13941.5 GPRESSAVG: 228500 3.34269e+13 -2.73279e+08 2308.18 -4.69634e+13 7.70914e+07 -1294.96 3.72944e+13 3.94988e+07 13934.5 TIMING: 228500 CPU: 7677.37, 0.0336363/step Wall: 7677.37, 0.0336363/step, 0.210227 hours remaining, 71709 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228500 7197.4929 12951.3270 5798.0815 98.5203 -31501.7223 99999999.9999 0.0000 0.0000 8372.8376 99999999.9999 298.9502 99999999.9999 99999999.9999 299.7063 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228550 3.34269e+13 -2.73279e+08 1713.06 -4.69634e+13 7.70924e+07 -1422.69 3.72944e+13 3.9499e+07 13180.9 GPRESSURE: 228550 3.34269e+13 -2.73279e+08 1781.45 -4.69634e+13 7.70924e+07 -1467.42 3.72944e+13 3.94991e+07 13176 PRESSAVG: 228550 3.34269e+13 -2.73279e+08 1922.43 -4.69634e+13 7.70914e+07 -1375.23 3.72944e+13 3.94997e+07 14185.8 GPRESSAVG: 228550 3.34269e+13 -2.73279e+08 1926.68 -4.69634e+13 7.70914e+07 -1376.82 3.72944e+13 3.94997e+07 14182.7 ENERGY: 228550 7226.5098 12925.9223 5819.2320 83.8814 -31496.2885 99999999.9999 0.0000 0.0000 8385.6365 99999999.9999 299.4071 99999999.9999 99999999.9999 298.7010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228600 3.34269e+13 -2.73279e+08 2045.04 -4.69634e+13 7.70916e+07 -816.972 3.72944e+13 3.94989e+07 14155.5 GPRESSURE: 228600 3.34269e+13 -2.73279e+08 1989.06 -4.69634e+13 7.70916e+07 -898.374 3.72944e+13 3.94989e+07 14252.7 PRESSAVG: 228600 3.34269e+13 -2.73278e+08 1779.27 -4.69634e+13 7.70919e+07 -1252.81 3.72944e+13 3.94994e+07 14654.4 GPRESSAVG: 228600 3.34269e+13 -2.73278e+08 1776.58 -4.69634e+13 7.70919e+07 -1253.58 3.72944e+13 3.94994e+07 14651.5 ENERGY: 228600 7210.6972 13002.7905 5805.5042 95.3927 -31423.2312 99999999.9999 0.0000 0.0000 8373.5230 99999999.9999 298.9746 99999999.9999 99999999.9999 299.3597 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228650 3.34269e+13 -2.73278e+08 2268.87 -4.69634e+13 7.70909e+07 -1197.87 3.72944e+13 3.94997e+07 16022.2 GPRESSURE: 228650 3.34269e+13 -2.73278e+08 2245.16 -4.69634e+13 7.70909e+07 -1152.49 3.72944e+13 3.94997e+07 15958.6 PRESSAVG: 228650 3.34269e+13 -2.73279e+08 1950.05 -4.69634e+13 7.70917e+07 -984.934 3.72944e+13 3.9499e+07 14348.3 GPRESSAVG: 228650 3.34269e+13 -2.73279e+08 1948.85 -4.69634e+13 7.70917e+07 -986.945 3.72944e+13 3.9499e+07 14345.7 ENERGY: 228650 7194.9595 13010.0784 5841.7609 90.0816 -31478.6711 99999999.9999 0.0000 0.0000 8430.9540 99999999.9999 301.0252 99999999.9999 99999999.9999 300.1107 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228700 3.34269e+13 -2.73278e+08 1617.02 -4.69634e+13 7.70916e+07 -1205.34 3.72944e+13 3.94988e+07 14449.2 GPRESSURE: 228700 3.34269e+13 -2.73278e+08 1516.28 -4.69634e+13 7.70916e+07 -1159.52 3.72944e+13 3.94987e+07 14454.8 PRESSAVG: 228700 3.34269e+13 -2.73278e+08 2181.19 -4.69634e+13 7.70916e+07 -1361.78 3.72944e+13 3.94992e+07 14223.3 GPRESSAVG: 228700 3.34269e+13 -2.73278e+08 2184.57 -4.69634e+13 7.70916e+07 -1357.9 3.72944e+13 3.94992e+07 14216.5 ENERGY: 228700 7196.6729 13121.3549 5806.8436 95.7542 -31480.0916 99999999.9999 0.0000 0.0000 8407.8573 99999999.9999 300.2005 99999999.9999 99999999.9999 301.8101 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228750 3.34269e+13 -2.73279e+08 2189.2 -4.69634e+13 7.7091e+07 -1030.3 3.72944e+13 3.95007e+07 14815.3 GPRESSURE: 228750 3.34269e+13 -2.73279e+08 2272.57 -4.69634e+13 7.7091e+07 -1022.23 3.72944e+13 3.95007e+07 14839 PRESSAVG: 228750 3.34269e+13 -2.73279e+08 2031.51 -4.69634e+13 7.70911e+07 -1319.48 3.72944e+13 3.94996e+07 14353 GPRESSAVG: 228750 3.34269e+13 -2.73279e+08 2026.12 -4.69634e+13 7.70911e+07 -1323.07 3.72944e+13 3.94996e+07 14348.3 ENERGY: 228750 7165.0400 13075.3789 5838.7704 100.0117 -31466.9494 99999999.9999 0.0000 0.0000 8389.1713 99999999.9999 299.5333 99999999.9999 99999999.9999 300.4820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228800 3.34269e+13 -2.73278e+08 1736.59 -4.69634e+13 7.7092e+07 -1948.41 3.72944e+13 3.94997e+07 15051.2 GPRESSURE: 228800 3.34269e+13 -2.73278e+08 1773.1 -4.69634e+13 7.7092e+07 -1873.83 3.72944e+13 3.94998e+07 15074.9 PRESSAVG: 228800 3.34269e+13 -2.73279e+08 2025.77 -4.69634e+13 7.70918e+07 -1598.53 3.72944e+13 3.94993e+07 14226.3 GPRESSAVG: 228800 3.34269e+13 -2.73279e+08 2032.89 -4.69634e+13 7.70918e+07 -1594.63 3.72944e+13 3.94993e+07 14219.8 ENERGY: 228800 7166.4521 13010.1103 5817.6547 89.1407 -31479.2665 99999999.9999 0.0000 0.0000 8523.1061 99999999.9999 304.3155 99999999.9999 99999999.9999 300.8084 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228850 3.34269e+13 -2.73279e+08 2029.39 -4.69634e+13 7.70922e+07 -987.777 3.72944e+13 3.9498e+07 14079.1 GPRESSURE: 228850 3.34269e+13 -2.73279e+08 2012.25 -4.69634e+13 7.70922e+07 -1037.93 3.72944e+13 3.9498e+07 14093.2 PRESSAVG: 228850 3.34269e+13 -2.73278e+08 1660.47 -4.69634e+13 7.70916e+07 -1271.79 3.72944e+13 3.94995e+07 14472.1 GPRESSAVG: 228850 3.34269e+13 -2.73278e+08 1657.29 -4.69634e+13 7.70916e+07 -1274.35 3.72944e+13 3.94995e+07 14466.9 ENERGY: 228850 7205.0758 13106.7714 5763.5969 99.0776 -31453.8909 99999999.9999 0.0000 0.0000 8394.5236 99999999.9999 299.7245 99999999.9999 99999999.9999 300.5371 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228900 3.34269e+13 -2.73279e+08 2613.92 -4.69634e+13 7.70918e+07 -1638.51 3.72944e+13 3.95011e+07 12681.1 GPRESSURE: 228900 3.34269e+13 -2.73279e+08 2539.02 -4.69634e+13 7.70918e+07 -1700.81 3.72944e+13 3.95012e+07 12664.3 PRESSAVG: 228900 3.34269e+13 -2.73279e+08 2269.56 -4.69634e+13 7.70919e+07 -1362.97 3.72944e+13 3.94989e+07 14463.9 GPRESSAVG: 228900 3.34269e+13 -2.73279e+08 2268.86 -4.69634e+13 7.70919e+07 -1360.02 3.72944e+13 3.94989e+07 14462.6 ENERGY: 228900 7181.2654 13017.6135 5796.4902 91.4348 -31445.4098 99999999.9999 0.0000 0.0000 8445.6624 99999999.9999 301.5503 99999999.9999 99999999.9999 299.9877 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 228950 3.34269e+13 -2.73278e+08 1641.82 -4.69634e+13 7.7091e+07 -1032.89 3.72944e+13 3.94987e+07 14124.8 GPRESSURE: 228950 3.34269e+13 -2.73278e+08 1588.76 -4.69634e+13 7.7091e+07 -1040.26 3.72944e+13 3.94987e+07 14119.5 PRESSAVG: 228950 3.34269e+13 -2.73278e+08 1872.54 -4.69634e+13 7.70913e+07 -1433.36 3.72944e+13 3.94996e+07 14094.1 GPRESSAVG: 228950 3.34269e+13 -2.73278e+08 1869.05 -4.69634e+13 7.70913e+07 -1435.82 3.72944e+13 3.94996e+07 14088.8 ENERGY: 228950 7199.9860 13025.3859 5777.2755 90.4556 -31474.2563 99999999.9999 0.0000 0.0000 8447.0409 99999999.9999 301.5996 99999999.9999 99999999.9999 299.4058 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 229000 3.34269e+13 -2.73279e+08 1916.82 -4.69634e+13 7.70911e+07 -2188.99 3.72944e+13 3.94985e+07 14152.9 GPRESSURE: 229000 3.34269e+13 -2.73279e+08 1871.37 -4.69634e+13 7.70911e+07 -2146.82 3.72944e+13 3.94985e+07 14166.1 PRESSAVG: 229000 3.34269e+13 -2.73279e+08 1895.66 -4.69634e+13 7.70916e+07 -1468.02 3.72944e+13 3.94991e+07 14500.4 GPRESSAVG: 229000 3.34269e+13 -2.73279e+08 1894.93 -4.69634e+13 7.70916e+07 -1460.92 3.72944e+13 3.94991e+07 14499.1 TIMING: 229000 CPU: 7694.27, 0.0337986/step Wall: 7694.27, 0.0337986/step, 0.206547 hours remaining, 71842 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 229000 7170.4775 13074.1487 5783.9535 91.8324 -31474.5718 99999999.9999 0.0000 0.0000 8467.8305 99999999.9999 302.3419 99999999.9999 99999999.9999 300.4294 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 PRESSURE: 229050 3.34269e+13 -2.73279e+08 1324.69 -4.69634e+13 7.70921e+07 -1199.72 3.72944e+13 3.94986e+07 14378.9 GPRESSURE: 229050 3.34269e+13 -2.73279e+08 1326.09 -4.69634e+13 7.7092e+07 -1250.84 3.72944e+13 3.94986e+07 14420 PRESSAVG: 229050 3.34269e+13 -2.73279e+08 1921.82 -4.69634e+13 7.70917e+07 -1315.39 3.72944e+13 3.94995e+07 14140.5 GPRESSAVG: 229050 3.34269e+13 -2.73279e+08 1917.63 -4.69634e+13 7.70917e+07 -1321.81 3.72944e+13 3.94995e+07 14136.5 ENERGY: 229050 7183.8460 12985.4976 5800.3187 88.4228 -31471.9044 99999999.9999 0.0000 0.0000 8529.0279 99999999.9999 304.5269 99999999.9999 99999999.9999 301.6419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229100 3.34269e+13 -2.73279e+08 2860.63 -4.69634e+13 7.70926e+07 -1723.16 3.72944e+13 3.94995e+07 14890.7 GPRESSURE: 229100 3.34269e+13 -2.73279e+08 2896.85 -4.69634e+13 7.70927e+07 -1679.62 3.72944e+13 3.94995e+07 14857.3 PRESSAVG: 229100 3.34269e+13 -2.73279e+08 1822.22 -4.69634e+13 7.70915e+07 -1299.16 3.72944e+13 3.94991e+07 14176.2 GPRESSAVG: 229100 3.34269e+13 -2.73279e+08 1828.51 -4.69634e+13 7.70915e+07 -1295.15 3.72944e+13 3.94991e+07 14173.6 ENERGY: 229100 7226.7785 13054.8903 5797.5557 91.9580 -31483.6975 99999999.9999 0.0000 0.0000 8460.0200 99999999.9999 302.0630 99999999.9999 99999999.9999 301.9716 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229150 3.34269e+13 -2.73278e+08 1619.34 -4.69634e+13 7.7092e+07 -1322.91 3.72944e+13 3.95015e+07 13892.2 GPRESSURE: 229150 3.34269e+13 -2.73278e+08 1602.55 -4.69634e+13 7.7092e+07 -1280.48 3.72944e+13 3.95014e+07 13899.1 PRESSAVG: 229150 3.34269e+13 -2.73278e+08 2142.41 -4.69634e+13 7.70916e+07 -1249.35 3.72944e+13 3.94996e+07 14565.3 GPRESSAVG: 229150 3.34269e+13 -2.73278e+08 2141.64 -4.69634e+13 7.70916e+07 -1247.14 3.72944e+13 3.94996e+07 14560.5 ENERGY: 229150 7215.8132 13161.1996 5789.2425 86.8210 -31494.7114 99999999.9999 0.0000 0.0000 8329.3270 99999999.9999 297.3966 99999999.9999 99999999.9999 301.3488 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229200 3.34269e+13 -2.73279e+08 2083.99 -4.69634e+13 7.70921e+07 -916.422 3.72944e+13 3.95003e+07 13464.3 GPRESSURE: 229200 3.34269e+13 -2.73279e+08 2075.59 -4.69634e+13 7.70922e+07 -956.422 3.72944e+13 3.95002e+07 13392.4 PRESSAVG: 229200 3.34269e+13 -2.73279e+08 1875.17 -4.69634e+13 7.70917e+07 -789.871 3.72944e+13 3.94992e+07 14135.8 GPRESSAVG: 229200 3.34269e+13 -2.73279e+08 1874.18 -4.69634e+13 7.70917e+07 -796.112 3.72944e+13 3.94992e+07 14133.7 ENERGY: 229200 7159.6037 12970.3296 5779.9461 88.9692 -31448.8599 99999999.9999 0.0000 0.0000 8500.2486 99999999.9999 303.4993 99999999.9999 99999999.9999 300.1411 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229250 3.34269e+13 -2.73279e+08 1664.8 -4.69634e+13 7.70909e+07 -1206.42 3.72944e+13 3.94988e+07 14287.1 GPRESSURE: 229250 3.34269e+13 -2.73279e+08 1736.68 -4.69634e+13 7.70909e+07 -1192.55 3.72944e+13 3.94987e+07 14299 PRESSAVG: 229250 3.34269e+13 -2.73278e+08 1715.56 -4.69634e+13 7.70915e+07 -1485.95 3.72944e+13 3.94994e+07 14176.5 GPRESSAVG: 229250 3.34269e+13 -2.73278e+08 1719.56 -4.69634e+13 7.70915e+07 -1478.41 3.72944e+13 3.94994e+07 14174.1 ENERGY: 229250 7225.9482 13093.7056 5747.7045 103.2036 -31487.3914 99999999.9999 0.0000 0.0000 8393.1999 99999999.9999 299.6772 99999999.9999 99999999.9999 299.6424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229300 3.34269e+13 -2.73278e+08 2214.18 -4.69634e+13 7.70915e+07 -1480.45 3.72944e+13 3.94989e+07 14195.8 GPRESSURE: 229300 3.34269e+13 -2.73278e+08 2190.89 -4.69634e+13 7.70916e+07 -1546.12 3.72944e+13 3.94989e+07 14165.6 PRESSAVG: 229300 3.34269e+13 -2.73279e+08 2047.29 -4.69634e+13 7.70914e+07 -1167.03 3.72944e+13 3.94993e+07 14234.1 GPRESSAVG: 229300 3.34269e+13 -2.73279e+08 2041.12 -4.69634e+13 7.70914e+07 -1165.2 3.72944e+13 3.94993e+07 14230.8 ENERGY: 229300 7204.6008 13149.2509 5734.7110 100.6180 -31492.5453 99999999.9999 0.0000 0.0000 8290.9531 99999999.9999 296.0265 99999999.9999 99999999.9999 300.5708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229350 3.34269e+13 -2.7328e+08 1772.7 -4.69634e+13 7.70913e+07 -542.872 3.72944e+13 3.94974e+07 14542.7 GPRESSURE: 229350 3.34269e+13 -2.7328e+08 1821.49 -4.69634e+13 7.70913e+07 -636.627 3.72944e+13 3.94974e+07 14610.8 PRESSAVG: 229350 3.34269e+13 -2.73279e+08 1447.87 -4.69634e+13 7.70919e+07 -1234.65 3.72944e+13 3.94994e+07 13628.4 GPRESSAVG: 229350 3.34269e+13 -2.73279e+08 1450.46 -4.69634e+13 7.70919e+07 -1236.14 3.72944e+13 3.94994e+07 13624.5 ENERGY: 229350 7214.4101 13055.5660 5748.0388 87.9669 -31483.0163 99999999.9999 0.0000 0.0000 8445.6776 99999999.9999 301.5509 99999999.9999 99999999.9999 299.7830 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229400 3.34269e+13 -2.73278e+08 1745.23 -4.69634e+13 7.70911e+07 -1429.55 3.72944e+13 3.95001e+07 13518.8 GPRESSURE: 229400 3.34269e+13 -2.73278e+08 1726.37 -4.69634e+13 7.7091e+07 -1501.5 3.72944e+13 3.95e+07 13491.1 PRESSAVG: 229400 3.34269e+13 -2.73279e+08 2095.71 -4.69634e+13 7.70911e+07 -1254.22 3.72944e+13 3.94994e+07 14935.2 GPRESSAVG: 229400 3.34269e+13 -2.73279e+08 2094.81 -4.69634e+13 7.70911e+07 -1259.77 3.72944e+13 3.94994e+07 14930.1 ENERGY: 229400 7220.0455 12985.2451 5769.4218 98.9539 -31448.1960 99999999.9999 0.0000 0.0000 8416.5315 99999999.9999 300.5102 99999999.9999 99999999.9999 299.8587 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229450 3.34269e+13 -2.73278e+08 1746.26 -4.69634e+13 7.70911e+07 -1600.39 3.72944e+13 3.94991e+07 14066.1 GPRESSURE: 229450 3.34269e+13 -2.73278e+08 1774.25 -4.69634e+13 7.70911e+07 -1558.93 3.72944e+13 3.94992e+07 14070.1 PRESSAVG: 229450 3.34269e+13 -2.73279e+08 1805.34 -4.69634e+13 7.70913e+07 -1251.95 3.72944e+13 3.94991e+07 14058 GPRESSAVG: 229450 3.34269e+13 -2.73279e+08 1806.57 -4.69634e+13 7.70913e+07 -1250.01 3.72944e+13 3.94991e+07 14059.6 ENERGY: 229450 7203.9034 13094.9265 5809.1821 88.2668 -31454.4531 99999999.9999 0.0000 0.0000 8271.2174 99999999.9999 295.3218 99999999.9999 99999999.9999 298.4918 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229500 3.34269e+13 -2.73279e+08 2076.92 -4.69634e+13 7.70911e+07 -1597.46 3.72944e+13 3.95004e+07 13899.4 GPRESSURE: 229500 3.34269e+13 -2.73279e+08 2067.31 -4.69634e+13 7.70911e+07 -1659.62 3.72944e+13 3.95003e+07 13885.5 PRESSAVG: 229500 3.34269e+13 -2.73279e+08 2004.7 -4.69634e+13 7.70914e+07 -1492.9 3.72944e+13 3.94994e+07 14165.6 GPRESSAVG: 229500 3.34269e+13 -2.73279e+08 2001.76 -4.69634e+13 7.70914e+07 -1491.74 3.72944e+13 3.94994e+07 14159.4 TIMING: 229500 CPU: 7711.1, 0.0336611/step Wall: 7711.1, 0.0336611/step, 0.201032 hours remaining, 71747 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 229500 7228.4254 12982.4025 5779.2280 88.7863 -31478.9210 99999999.9999 0.0000 0.0000 8434.9361 99999999.9999 301.1674 99999999.9999 99999999.9999 300.3577 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229550 3.34269e+13 -2.73279e+08 1405.01 -4.69634e+13 7.70917e+07 -1298.03 3.72944e+13 3.9499e+07 13918.5 GPRESSURE: 229550 3.34269e+13 -2.73279e+08 1362.12 -4.69634e+13 7.70917e+07 -1376.45 3.72944e+13 3.9499e+07 13920.7 PRESSAVG: 229550 3.34269e+13 -2.73279e+08 2128 -4.69634e+13 7.70916e+07 -1129.05 3.72944e+13 3.94994e+07 14388.2 GPRESSAVG: 229550 3.34269e+13 -2.73279e+08 2130.49 -4.69634e+13 7.70916e+07 -1132.34 3.72944e+13 3.94994e+07 14386.3 ENERGY: 229550 7232.9791 13052.4610 5865.5543 84.5395 -31477.1120 99999999.9999 0.0000 0.0000 8277.6377 99999999.9999 295.5511 99999999.9999 99999999.9999 299.4555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229600 3.34269e+13 -2.73278e+08 2019.82 -4.69634e+13 7.70914e+07 -1356.52 3.72944e+13 3.94987e+07 14467.5 GPRESSURE: 229600 3.34269e+13 -2.73278e+08 1962.34 -4.69634e+13 7.70913e+07 -1347.69 3.72944e+13 3.94988e+07 14438.6 PRESSAVG: 229600 3.34269e+13 -2.73278e+08 1796.91 -4.69634e+13 7.70913e+07 -1486.78 3.72944e+13 3.94996e+07 14139.2 GPRESSAVG: 229600 3.34269e+13 -2.73278e+08 1792.52 -4.69634e+13 7.70913e+07 -1481.66 3.72944e+13 3.94996e+07 14131.9 ENERGY: 229600 7186.7830 13014.7677 5834.8202 89.8402 -31467.6239 99999999.9999 0.0000 0.0000 8385.8056 99999999.9999 299.4132 99999999.9999 99999999.9999 299.1886 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229650 3.34269e+13 -2.73278e+08 2324.76 -4.69634e+13 7.7091e+07 -563.356 3.72944e+13 3.94991e+07 14225.9 GPRESSURE: 229650 3.34269e+13 -2.73278e+08 2400.3 -4.69634e+13 7.7091e+07 -554.177 3.72944e+13 3.9499e+07 14226.6 PRESSAVG: 229650 3.34269e+13 -2.73279e+08 1890.71 -4.69634e+13 7.70914e+07 -909.744 3.72944e+13 3.94996e+07 14354.2 GPRESSAVG: 229650 3.34269e+13 -2.73279e+08 1888.93 -4.69634e+13 7.70914e+07 -911.864 3.72944e+13 3.94995e+07 14354 ENERGY: 229650 7190.8862 12954.5776 5811.9986 83.6732 -31476.6895 99999999.9999 0.0000 0.0000 8375.4587 99999999.9999 299.0437 99999999.9999 99999999.9999 298.9767 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229700 3.34269e+13 -2.73279e+08 2295.71 -4.69634e+13 7.70915e+07 -1481.59 3.72944e+13 3.95002e+07 14049 GPRESSURE: 229700 3.34269e+13 -2.73279e+08 2320.37 -4.69634e+13 7.70916e+07 -1475.28 3.72944e+13 3.95003e+07 14008.9 PRESSAVG: 229700 3.34269e+13 -2.73279e+08 2085.52 -4.69634e+13 7.70913e+07 -1156.36 3.72944e+13 3.94994e+07 14418 GPRESSAVG: 229700 3.34269e+13 -2.73279e+08 2089.01 -4.69634e+13 7.70913e+07 -1159.74 3.72944e+13 3.94994e+07 14413.4 ENERGY: 229700 7168.9281 12996.1232 5796.0908 87.1972 -31471.4477 99999999.9999 0.0000 0.0000 8430.2855 99999999.9999 301.0013 99999999.9999 99999999.9999 298.7793 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229750 3.34269e+13 -2.73278e+08 2136.03 -4.69634e+13 7.70923e+07 -1339.1 3.72944e+13 3.9498e+07 14885.7 GPRESSURE: 229750 3.34269e+13 -2.73278e+08 2189.47 -4.69634e+13 7.70923e+07 -1337.89 3.72944e+13 3.9498e+07 14877.7 PRESSAVG: 229750 3.34269e+13 -2.73279e+08 1925.08 -4.69634e+13 7.70915e+07 -936.991 3.72944e+13 3.94996e+07 14163.6 GPRESSAVG: 229750 3.34269e+13 -2.73279e+08 1925.93 -4.69634e+13 7.70915e+07 -934.505 3.72944e+13 3.94996e+07 14159.1 ENERGY: 229750 7185.2839 13025.3244 5830.6127 100.6463 -31479.7032 99999999.9999 0.0000 0.0000 8358.2712 99999999.9999 298.4301 99999999.9999 99999999.9999 299.1138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229800 3.34269e+13 -2.73279e+08 1425.4 -4.69634e+13 7.70927e+07 -1547.16 3.72944e+13 3.94999e+07 15070.4 GPRESSURE: 229800 3.34269e+13 -2.73279e+08 1468.15 -4.69634e+13 7.70927e+07 -1544.05 3.72944e+13 3.94999e+07 15096.3 PRESSAVG: 229800 3.34269e+13 -2.73279e+08 1717.71 -4.69634e+13 7.70918e+07 -1260.67 3.72944e+13 3.94993e+07 14087.3 GPRESSAVG: 229800 3.34269e+13 -2.73279e+08 1719.34 -4.69634e+13 7.70918e+07 -1262.79 3.72944e+13 3.94993e+07 14083.3 ENERGY: 229800 7189.7561 13026.4029 5771.6267 95.7546 -31441.1386 99999999.9999 0.0000 0.0000 8402.4379 99999999.9999 300.0070 99999999.9999 99999999.9999 299.4450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229850 3.34269e+13 -2.73279e+08 2285.78 -4.69634e+13 7.70916e+07 -1613.4 3.72944e+13 3.94998e+07 12468.5 GPRESSURE: 229850 3.34269e+13 -2.73279e+08 2334.59 -4.69634e+13 7.70916e+07 -1700.18 3.72944e+13 3.94998e+07 12472 PRESSAVG: 229850 3.34269e+13 -2.73279e+08 2068.69 -4.69634e+13 7.70918e+07 -1503.7 3.72944e+13 3.94993e+07 14134 GPRESSAVG: 229850 3.34269e+13 -2.73279e+08 2068.88 -4.69634e+13 7.70918e+07 -1503.28 3.72944e+13 3.94993e+07 14131.6 ENERGY: 229850 7226.8465 13040.7046 5824.6548 100.8200 -31459.3429 99999999.9999 0.0000 0.0000 8429.3593 99999999.9999 300.9683 99999999.9999 99999999.9999 301.2767 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229900 3.34269e+13 -2.73278e+08 1835.44 -4.69634e+13 7.70904e+07 -750.459 3.72944e+13 3.94989e+07 14444.1 GPRESSURE: 229900 3.34269e+13 -2.73278e+08 1811.79 -4.69634e+13 7.70904e+07 -649.775 3.72944e+13 3.94988e+07 14434.3 PRESSAVG: 229900 3.34269e+13 -2.73278e+08 2055.85 -4.69634e+13 7.70915e+07 -1271.56 3.72944e+13 3.94996e+07 14186.4 GPRESSAVG: 229900 3.34269e+13 -2.73278e+08 2052.31 -4.69634e+13 7.70915e+07 -1271.61 3.72944e+13 3.94996e+07 14183.5 ENERGY: 229900 7243.8488 13102.5364 5819.7216 82.0968 -31478.5273 99999999.9999 0.0000 0.0000 8431.1212 99999999.9999 301.0312 99999999.9999 99999999.9999 302.0937 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 229950 3.34269e+13 -2.73278e+08 2340.4 -4.69634e+13 7.70912e+07 -1051.88 3.72944e+13 3.94986e+07 14592.3 GPRESSURE: 229950 3.34269e+13 -2.73278e+08 2309.71 -4.69634e+13 7.70911e+07 -1071.47 3.72944e+13 3.94985e+07 14655.1 PRESSAVG: 229950 3.34269e+13 -2.73278e+08 1560.65 -4.69634e+13 7.70915e+07 -972.129 3.72944e+13 3.94993e+07 14357 GPRESSAVG: 229950 3.34269e+13 -2.73278e+08 1563.03 -4.69634e+13 7.70915e+07 -969.394 3.72944e+13 3.94993e+07 14355.5 ENERGY: 229950 7205.1564 13047.1050 5804.2969 98.3481 -31467.0997 99999999.9999 0.0000 0.0000 8453.0381 99999999.9999 301.8137 99999999.9999 99999999.9999 301.2924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230000 3.34269e+13 -2.73279e+08 1303.16 -4.69634e+13 7.70913e+07 -1858.7 3.72944e+13 3.94993e+07 14228.2 GPRESSURE: 230000 3.34269e+13 -2.73279e+08 1303.89 -4.69634e+13 7.70913e+07 -1867.63 3.72944e+13 3.94993e+07 14195.6 PRESSAVG: 230000 3.34269e+13 -2.73279e+08 1992.59 -4.69634e+13 7.70916e+07 -1479.14 3.72944e+13 3.94997e+07 14055.2 GPRESSAVG: 230000 3.34269e+13 -2.73279e+08 1990.71 -4.69634e+13 7.70916e+07 -1483.2 3.72944e+13 3.94997e+07 14052 TIMING: 230000 CPU: 7728.05, 0.0339075/step Wall: 7728.05, 0.0339075/step, 0.197794 hours remaining, 71851 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 7166.8038 13034.9145 5796.2542 89.4276 -31453.1549 99999999.9999 0.0000 0.0000 8457.1852 99999999.9999 301.9618 99999999.9999 99999999.9999 300.8196 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 230050 3.34269e+13 -2.73277e+08 1743.88 -4.69634e+13 7.70918e+07 -1037.36 3.72944e+13 3.94993e+07 14725.4 GPRESSURE: 230050 3.34269e+13 -2.73277e+08 1692.6 -4.69634e+13 7.70918e+07 -1011.66 3.72944e+13 3.94993e+07 14723.2 PRESSAVG: 230050 3.34269e+13 -2.73279e+08 1708.91 -4.69634e+13 7.70918e+07 -1291.41 3.72944e+13 3.94994e+07 14272.2 GPRESSAVG: 230050 3.34269e+13 -2.73279e+08 1710.74 -4.69634e+13 7.70918e+07 -1290.41 3.72944e+13 3.94994e+07 14266.1 ENERGY: 230050 7206.4170 12975.9158 5781.2275 97.4107 -31485.3526 99999999.9999 0.0000 0.0000 8448.2546 99999999.9999 301.6429 99999999.9999 99999999.9999 300.7183 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230100 3.34269e+13 -2.73279e+08 2189.41 -4.69634e+13 7.70913e+07 -1000.06 3.72944e+13 3.94985e+07 14472.4 GPRESSURE: 230100 3.34269e+13 -2.73279e+08 2147.65 -4.69634e+13 7.70913e+07 -1020.95 3.72944e+13 3.94985e+07 14482.2 PRESSAVG: 230100 3.34269e+13 -2.73279e+08 1798.36 -4.69634e+13 7.70919e+07 -1465.6 3.72944e+13 3.94993e+07 14568.2 GPRESSAVG: 230100 3.34269e+13 -2.73279e+08 1800.26 -4.69634e+13 7.70919e+07 -1469.38 3.72944e+13 3.94993e+07 14564.7 ENERGY: 230100 7174.5370 13012.3042 5780.2816 95.1863 -31498.1570 99999999.9999 0.0000 0.0000 8452.4048 99999999.9999 301.7911 99999999.9999 99999999.9999 299.2977 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230150 3.34269e+13 -2.73279e+08 1967.06 -4.69634e+13 7.70917e+07 -1068.54 3.72944e+13 3.94992e+07 13985.8 GPRESSURE: 230150 3.34269e+13 -2.73279e+08 1944.13 -4.69634e+13 7.70917e+07 -1121.85 3.72944e+13 3.94992e+07 14008.9 PRESSAVG: 230150 3.34269e+13 -2.73279e+08 2100.61 -4.69634e+13 7.70918e+07 -968.182 3.72944e+13 3.94994e+07 14026.9 GPRESSAVG: 230150 3.34269e+13 -2.73279e+08 2103.3 -4.69634e+13 7.70918e+07 -962.61 3.72944e+13 3.94994e+07 14024.7 ENERGY: 230150 7210.7040 13199.7692 5776.8028 85.6831 -31445.5611 99999999.9999 0.0000 0.0000 8271.4942 99999999.9999 295.3317 99999999.9999 99999999.9999 299.6319 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230200 3.34269e+13 -2.73279e+08 1916.87 -4.69634e+13 7.70912e+07 -1640.79 3.72944e+13 3.95006e+07 13519 GPRESSURE: 230200 3.34269e+13 -2.73279e+08 1922.25 -4.69634e+13 7.70913e+07 -1686.95 3.72944e+13 3.95006e+07 13475.2 PRESSAVG: 230200 3.34269e+13 -2.73279e+08 2091.68 -4.69634e+13 7.70914e+07 -1349.3 3.72944e+13 3.94995e+07 14421.3 GPRESSAVG: 230200 3.34269e+13 -2.73279e+08 2091.13 -4.69634e+13 7.70913e+07 -1355.57 3.72944e+13 3.94995e+07 14421.9 ENERGY: 230200 7189.3795 13039.3529 5783.6170 90.4145 -31439.0060 99999999.9999 0.0000 0.0000 8326.2208 99999999.9999 297.2857 99999999.9999 99999999.9999 299.5665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230250 3.34269e+13 -2.73278e+08 2230.53 -4.69634e+13 7.7092e+07 -1238.95 3.72944e+13 3.94988e+07 14750.3 GPRESSURE: 230250 3.34269e+13 -2.73278e+08 2188.95 -4.69634e+13 7.7092e+07 -1233.78 3.72944e+13 3.94988e+07 14775.3 PRESSAVG: 230250 3.34269e+13 -2.73279e+08 2239.02 -4.69634e+13 7.70915e+07 -1134.13 3.72944e+13 3.94989e+07 14389.7 GPRESSAVG: 230250 3.34269e+13 -2.73279e+08 2239.38 -4.69634e+13 7.70915e+07 -1131.33 3.72944e+13 3.94989e+07 14383.8 ENERGY: 230250 7188.5224 13147.0286 5771.6698 92.4642 -31451.8176 99999999.9999 0.0000 0.0000 8318.8159 99999999.9999 297.0213 99999999.9999 99999999.9999 298.4368 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230300 3.34269e+13 -2.73279e+08 1125.78 -4.69634e+13 7.70912e+07 -1353.2 3.72944e+13 3.94986e+07 14779.9 GPRESSURE: 230300 3.34269e+13 -2.73279e+08 1094.67 -4.69634e+13 7.70913e+07 -1372.17 3.72944e+13 3.94986e+07 14722.7 PRESSAVG: 230300 3.34269e+13 -2.73279e+08 1676.73 -4.69634e+13 7.70917e+07 -1418.67 3.72944e+13 3.94998e+07 14335.8 GPRESSAVG: 230300 3.34269e+13 -2.73279e+08 1676.5 -4.69634e+13 7.70917e+07 -1419.44 3.72944e+13 3.94998e+07 14333.3 ENERGY: 230300 7179.4984 13040.9320 5831.7572 100.9269 -31476.0990 99999999.9999 0.0000 0.0000 8398.8068 99999999.9999 299.8774 99999999.9999 99999999.9999 298.4079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230350 3.34269e+13 -2.73278e+08 1928.34 -4.69634e+13 7.70912e+07 -2093.13 3.72944e+13 3.94987e+07 13231.5 GPRESSURE: 230350 3.34269e+13 -2.73278e+08 2061.73 -4.69634e+13 7.70912e+07 -2055.87 3.72944e+13 3.94986e+07 13204.5 PRESSAVG: 230350 3.34269e+13 -2.73279e+08 1820.17 -4.69634e+13 7.70917e+07 -1240.95 3.72944e+13 3.94992e+07 14146.4 GPRESSAVG: 230350 3.34269e+13 -2.73279e+08 1820.89 -4.69634e+13 7.70917e+07 -1241.83 3.72944e+13 3.94992e+07 14141.9 ENERGY: 230350 7196.4457 13097.5369 5801.7215 88.1606 -31482.4470 99999999.9999 0.0000 0.0000 8396.8490 99999999.9999 299.8075 99999999.9999 99999999.9999 299.5206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230400 3.34269e+13 -2.73278e+08 1737.14 -4.69634e+13 7.70913e+07 -1540.55 3.72944e+13 3.94977e+07 15334.1 GPRESSURE: 230400 3.34269e+13 -2.73278e+08 1773.22 -4.69634e+13 7.70913e+07 -1636.74 3.72944e+13 3.94978e+07 15388.6 PRESSAVG: 230400 3.34269e+13 -2.73278e+08 1977.62 -4.69634e+13 7.70914e+07 -1437.23 3.72944e+13 3.94996e+07 14318.7 GPRESSAVG: 230400 3.34269e+13 -2.73278e+08 1976.32 -4.69634e+13 7.70914e+07 -1435.87 3.72944e+13 3.94996e+07 14317.2 ENERGY: 230400 7183.6215 13093.3700 5803.1237 108.5530 -31451.6261 99999999.9999 0.0000 0.0000 8333.7650 99999999.9999 297.5551 99999999.9999 99999999.9999 299.7237 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230450 3.34269e+13 -2.73279e+08 1458.89 -4.69634e+13 7.70913e+07 -1371.7 3.72944e+13 3.94992e+07 13650.1 GPRESSURE: 230450 3.34269e+13 -2.73279e+08 1483.42 -4.69634e+13 7.70914e+07 -1383.21 3.72944e+13 3.94992e+07 13632.7 PRESSAVG: 230450 3.34269e+13 -2.73279e+08 1930.97 -4.69634e+13 7.70915e+07 -1421.19 3.72944e+13 3.94991e+07 14125.9 GPRESSAVG: 230450 3.34269e+13 -2.73279e+08 1930.06 -4.69634e+13 7.70915e+07 -1422.06 3.72944e+13 3.94991e+07 14122.1 ENERGY: 230450 7164.8466 13014.8136 5795.3495 96.9015 -31433.7512 99999999.9999 0.0000 0.0000 8429.5087 99999999.9999 300.9736 99999999.9999 99999999.9999 299.4679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230500 3.34269e+13 -2.73278e+08 1735.26 -4.69634e+13 7.70911e+07 -1673.73 3.72944e+13 3.94996e+07 13954.6 GPRESSURE: 230500 3.34269e+13 -2.73278e+08 1767.26 -4.69634e+13 7.70911e+07 -1642.37 3.72944e+13 3.94995e+07 13958.7 PRESSAVG: 230500 3.34269e+13 -2.73279e+08 1711.09 -4.69634e+13 7.70912e+07 -1595.59 3.72944e+13 3.94993e+07 14525.9 GPRESSAVG: 230500 3.34269e+13 -2.73279e+08 1714.04 -4.69634e+13 7.70912e+07 -1598.9 3.72944e+13 3.94993e+07 14522.5 TIMING: 230500 CPU: 7744.93, 0.0337601/step Wall: 7744.93, 0.0337601/step, 0.192245 hours remaining, 71706 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230500 7129.8699 13098.0224 5795.9817 78.9422 -31477.1234 99999999.9999 0.0000 0.0000 8419.6521 99999999.9999 300.6217 99999999.9999 99999999.9999 300.4095 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230550 3.34269e+13 -2.73279e+08 1849.62 -4.69634e+13 7.70918e+07 -777.91 3.72944e+13 3.94999e+07 14353.6 GPRESSURE: 230550 3.34269e+13 -2.73279e+08 1858.14 -4.69634e+13 7.70918e+07 -754.003 3.72944e+13 3.94999e+07 14339.3 PRESSAVG: 230550 3.34269e+13 -2.73278e+08 2073.92 -4.69634e+13 7.70917e+07 -1047.18 3.72944e+13 3.94993e+07 14060.5 GPRESSAVG: 230550 3.34269e+13 -2.73278e+08 2074.8 -4.69634e+13 7.70917e+07 -1046.97 3.72944e+13 3.94993e+07 14058.5 ENERGY: 230550 7168.2273 12877.0372 5789.9698 101.6455 -31469.6414 99999999.9999 0.0000 0.0000 8508.4873 99999999.9999 303.7935 99999999.9999 99999999.9999 299.7971 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230600 3.34269e+13 -2.73279e+08 2221 -4.69634e+13 7.70914e+07 -2156.83 3.72944e+13 3.94994e+07 13545.7 GPRESSURE: 230600 3.34269e+13 -2.73279e+08 2143.98 -4.69634e+13 7.70914e+07 -2122.23 3.72944e+13 3.94994e+07 13503.3 PRESSAVG: 230600 3.34269e+13 -2.73279e+08 1759.41 -4.69634e+13 7.70912e+07 -1387.23 3.72944e+13 3.94992e+07 14211.5 GPRESSAVG: 230600 3.34269e+13 -2.73279e+08 1752.96 -4.69634e+13 7.70912e+07 -1387.87 3.72944e+13 3.94992e+07 14206.8 ENERGY: 230600 7274.8805 13010.3320 5769.0670 85.9459 -31470.5929 99999999.9999 0.0000 0.0000 8308.0375 99999999.9999 296.6365 99999999.9999 99999999.9999 298.6077 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230650 3.34269e+13 -2.73279e+08 1066.87 -4.69634e+13 7.70917e+07 -388.247 3.72944e+13 3.94992e+07 15067.2 GPRESSURE: 230650 3.34269e+13 -2.73279e+08 1047.8 -4.69634e+13 7.70918e+07 -412.238 3.72944e+13 3.94993e+07 15071.8 PRESSAVG: 230650 3.34269e+13 -2.73279e+08 1978.54 -4.69634e+13 7.70916e+07 -993.137 3.72944e+13 3.94996e+07 14586.2 GPRESSAVG: 230650 3.34269e+13 -2.73279e+08 1984.4 -4.69634e+13 7.70916e+07 -990.765 3.72944e+13 3.94996e+07 14586.5 ENERGY: 230650 7224.5390 13002.6932 5777.3562 96.7456 -31474.8534 99999999.9999 0.0000 0.0000 8284.8589 99999999.9999 295.8089 99999999.9999 99999999.9999 297.6857 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230700 3.34269e+13 -2.73279e+08 2063.44 -4.69634e+13 7.70913e+07 -694.494 3.72944e+13 3.94981e+07 13474.6 GPRESSURE: 230700 3.34269e+13 -2.73279e+08 1989.1 -4.69634e+13 7.70913e+07 -678.857 3.72944e+13 3.94981e+07 13492.6 PRESSAVG: 230700 3.34269e+13 -2.73278e+08 1871.85 -4.69634e+13 7.70914e+07 -1049.02 3.72944e+13 3.9499e+07 14079.9 GPRESSAVG: 230700 3.34269e+13 -2.73278e+08 1871.17 -4.69634e+13 7.70914e+07 -1052.7 3.72944e+13 3.9499e+07 14077 ENERGY: 230700 7159.2750 12970.5025 5775.5956 95.5125 -31467.0147 99999999.9999 0.0000 0.0000 8337.0323 99999999.9999 297.6717 99999999.9999 99999999.9999 297.0981 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230750 3.34269e+13 -2.73278e+08 2057.89 -4.69634e+13 7.70903e+07 -2110.77 3.72944e+13 3.94992e+07 14664.2 GPRESSURE: 230750 3.34269e+13 -2.73278e+08 1985.46 -4.69634e+13 7.70902e+07 -2111.93 3.72944e+13 3.94992e+07 14675 PRESSAVG: 230750 3.34269e+13 -2.73279e+08 1814.69 -4.69634e+13 7.70919e+07 -1270.25 3.72944e+13 3.94995e+07 14272.5 GPRESSAVG: 230750 3.34269e+13 -2.73279e+08 1815.72 -4.69634e+13 7.70919e+07 -1266.5 3.72944e+13 3.94995e+07 14271.5 ENERGY: 230750 7180.6366 12997.5198 5782.5124 106.5051 -31453.7273 99999999.9999 0.0000 0.0000 8274.7380 99999999.9999 295.4475 99999999.9999 99999999.9999 297.7105 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230800 3.34269e+13 -2.73279e+08 2444.55 -4.69634e+13 7.70918e+07 -711.953 3.72944e+13 3.95004e+07 14372 GPRESSURE: 230800 3.34269e+13 -2.73279e+08 2396.98 -4.69634e+13 7.70918e+07 -708.588 3.72944e+13 3.95004e+07 14369.7 PRESSAVG: 230800 3.34269e+13 -2.73278e+08 2130.24 -4.69634e+13 7.70915e+07 -1534.83 3.72944e+13 3.94991e+07 14323.6 GPRESSAVG: 230800 3.34269e+13 -2.73278e+08 2128.61 -4.69634e+13 7.70915e+07 -1532.95 3.72944e+13 3.9499e+07 14319.9 ENERGY: 230800 7168.6834 13005.1175 5791.0112 78.3952 -31442.9360 99999999.9999 0.0000 0.0000 8346.3956 99999999.9999 298.0061 99999999.9999 99999999.9999 296.3062 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230850 3.34269e+13 -2.73279e+08 2180.27 -4.69634e+13 7.70915e+07 -1526.97 3.72944e+13 3.94983e+07 13754.9 GPRESSURE: 230850 3.34269e+13 -2.73279e+08 2089.76 -4.69634e+13 7.70914e+07 -1479.82 3.72944e+13 3.94983e+07 13733.7 PRESSAVG: 230850 3.34269e+13 -2.73278e+08 2195.17 -4.69634e+13 7.70913e+07 -988.701 3.72944e+13 3.94998e+07 14146.3 GPRESSAVG: 230850 3.34269e+13 -2.73278e+08 2193.08 -4.69634e+13 7.70912e+07 -991.41 3.72944e+13 3.94998e+07 14141.3 ENERGY: 230850 7205.7871 13073.3954 5785.8728 84.7539 -31487.4781 99999999.9999 0.0000 0.0000 8345.0598 99999999.9999 297.9584 99999999.9999 99999999.9999 298.2532 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230900 3.34269e+13 -2.73279e+08 2078.27 -4.69634e+13 7.70926e+07 -1308.31 3.72944e+13 3.95002e+07 14437.2 GPRESSURE: 230900 3.34269e+13 -2.73279e+08 2105.09 -4.69634e+13 7.70925e+07 -1322.37 3.72944e+13 3.95002e+07 14446.6 PRESSAVG: 230900 3.34269e+13 -2.73279e+08 1972.77 -4.69634e+13 7.70919e+07 -1297.92 3.72944e+13 3.94995e+07 14358.7 GPRESSAVG: 230900 3.34269e+13 -2.73279e+08 1974.3 -4.69634e+13 7.70919e+07 -1289.69 3.72944e+13 3.94995e+07 14355.3 ENERGY: 230900 7213.8279 12999.2994 5761.2253 83.5464 -31435.0193 99999999.9999 0.0000 0.0000 8392.6013 99999999.9999 299.6558 99999999.9999 99999999.9999 299.7278 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 230950 3.34269e+13 -2.73279e+08 1066.88 -4.69634e+13 7.70912e+07 -1108.67 3.72944e+13 3.94994e+07 15368.2 GPRESSURE: 230950 3.34269e+13 -2.73279e+08 1100.05 -4.69634e+13 7.70913e+07 -1072 3.72944e+13 3.94995e+07 15364.4 PRESSAVG: 230950 3.34269e+13 -2.73279e+08 1866.03 -4.69634e+13 7.70917e+07 -1333.01 3.72944e+13 3.94997e+07 14357.6 GPRESSAVG: 230950 3.34269e+13 -2.73279e+08 1865.55 -4.69634e+13 7.70917e+07 -1338.22 3.72944e+13 3.94997e+07 14354.5 ENERGY: 230950 7236.1471 13016.3496 5808.1560 86.3938 -31462.0097 99999999.9999 0.0000 0.0000 8360.5171 99999999.9999 298.5103 99999999.9999 99999999.9999 299.1370 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231000 3.34269e+13 -2.73279e+08 1443.28 -4.69634e+13 7.70916e+07 -1578.55 3.72944e+13 3.94992e+07 14026.2 GPRESSURE: 231000 3.34269e+13 -2.73279e+08 1503.55 -4.69634e+13 7.70916e+07 -1577.82 3.72944e+13 3.94991e+07 14036.6 PRESSAVG: 231000 3.34269e+13 -2.73279e+08 1644.74 -4.69634e+13 7.70917e+07 -1382.62 3.72944e+13 3.94993e+07 14043.3 GPRESSAVG: 231000 3.34269e+13 -2.73279e+08 1649.07 -4.69634e+13 7.70916e+07 -1382.14 3.72944e+13 3.94993e+07 14039.4 TIMING: 231000 CPU: 7761.93, 0.0339985/step Wall: 7761.93, 0.0339985/step, 0.188881 hours remaining, 71967 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 231000 7177.9518 12996.4624 5788.4462 87.1100 -31456.1785 99999999.9999 0.0000 0.0000 8318.3340 99999999.9999 297.0041 99999999.9999 99999999.9999 298.9936 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 PRESSURE: 231050 3.34269e+13 -2.73279e+08 1536.35 -4.69634e+13 7.70918e+07 -1604.41 3.72944e+13 3.94995e+07 13575.6 GPRESSURE: 231050 3.34269e+13 -2.73279e+08 1523.76 -4.69634e+13 7.70917e+07 -1618.82 3.72944e+13 3.94994e+07 13578.8 PRESSAVG: 231050 3.34269e+13 -2.73279e+08 1954.81 -4.69634e+13 7.70919e+07 -1443.19 3.72944e+13 3.94991e+07 14239.3 GPRESSAVG: 231050 3.34269e+13 -2.73279e+08 1951.74 -4.69634e+13 7.70919e+07 -1446.66 3.72944e+13 3.94991e+07 14237 ENERGY: 231050 7126.0874 13057.6704 5816.3688 94.7433 -31447.3348 99999999.9999 0.0000 0.0000 8310.1358 99999999.9999 296.7114 99999999.9999 99999999.9999 298.2391 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231100 3.34269e+13 -2.73279e+08 2561.42 -4.69634e+13 7.70922e+07 -1698.88 3.72944e+13 3.95008e+07 13671.7 GPRESSURE: 231100 3.34269e+13 -2.73279e+08 2663.11 -4.69634e+13 7.70922e+07 -1667.68 3.72944e+13 3.95008e+07 13701.6 PRESSAVG: 231100 3.34269e+13 -2.73278e+08 1990.96 -4.69634e+13 7.70912e+07 -1148.41 3.72944e+13 3.94995e+07 14296.6 GPRESSAVG: 231100 3.34269e+13 -2.73278e+08 1989.11 -4.69634e+13 7.70912e+07 -1147.37 3.72944e+13 3.94995e+07 14295.4 ENERGY: 231100 7186.9380 13074.1589 5781.9986 88.9322 -31473.1111 99999999.9999 0.0000 0.0000 8286.8187 99999999.9999 295.8789 99999999.9999 99999999.9999 298.4748 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231150 3.34269e+13 -2.73278e+08 2388.78 -4.69634e+13 7.7092e+07 -1816.5 3.72944e+13 3.94982e+07 15135 GPRESSURE: 231150 3.34269e+13 -2.73278e+08 2370.26 -4.69634e+13 7.7092e+07 -1804.33 3.72944e+13 3.94982e+07 15097.7 PRESSAVG: 231150 3.34269e+13 -2.73278e+08 2058.55 -4.69634e+13 7.70916e+07 -1443.8 3.72944e+13 3.94997e+07 14483.7 GPRESSAVG: 231150 3.34269e+13 -2.73278e+08 2056.97 -4.69634e+13 7.70916e+07 -1440.29 3.72944e+13 3.94997e+07 14480.1 ENERGY: 231150 7195.7936 13050.1982 5762.5696 100.7656 -31478.2517 99999999.9999 0.0000 0.0000 8378.6583 99999999.9999 299.1580 99999999.9999 99999999.9999 298.3826 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231200 3.34269e+13 -2.73279e+08 1603.14 -4.69634e+13 7.7091e+07 -532.82 3.72944e+13 3.94985e+07 15270.3 GPRESSURE: 231200 3.34269e+13 -2.73279e+08 1571.13 -4.69634e+13 7.7091e+07 -574.954 3.72944e+13 3.94987e+07 15268.1 PRESSAVG: 231200 3.34269e+13 -2.73279e+08 1982.43 -4.69634e+13 7.70916e+07 -1213.81 3.72944e+13 3.94992e+07 14255.9 GPRESSAVG: 231200 3.34269e+13 -2.73279e+08 1983.4 -4.69634e+13 7.70916e+07 -1216.78 3.72944e+13 3.94992e+07 14250.4 ENERGY: 231200 7217.2904 12968.1366 5784.8076 86.8742 -31446.9382 99999999.9999 0.0000 0.0000 8427.6737 99999999.9999 300.9081 99999999.9999 99999999.9999 298.4907 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231250 3.34269e+13 -2.73278e+08 2266.91 -4.69634e+13 7.7091e+07 -519.884 3.72944e+13 3.95e+07 14819.8 GPRESSURE: 231250 3.34269e+13 -2.73278e+08 2290.54 -4.69634e+13 7.70911e+07 -588.675 3.72944e+13 3.95001e+07 14780.3 PRESSAVG: 231250 3.34269e+13 -2.73278e+08 2012.42 -4.69634e+13 7.70913e+07 -1238.96 3.72944e+13 3.94995e+07 14200.8 GPRESSAVG: 231250 3.34269e+13 -2.73278e+08 2012.06 -4.69634e+13 7.70913e+07 -1239.76 3.72944e+13 3.94995e+07 14196.7 ENERGY: 231250 7159.0663 13057.4021 5777.8319 103.5500 -31485.8062 99999999.9999 0.0000 0.0000 8337.7685 99999999.9999 297.6980 99999999.9999 99999999.9999 298.1995 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231300 3.34269e+13 -2.73278e+08 2148.66 -4.69634e+13 7.70921e+07 -859.077 3.72944e+13 3.94991e+07 14322.9 GPRESSURE: 231300 3.34269e+13 -2.73278e+08 2120.43 -4.69634e+13 7.70922e+07 -849.713 3.72944e+13 3.94992e+07 14322.4 PRESSAVG: 231300 3.34269e+13 -2.73279e+08 1820.78 -4.69634e+13 7.70914e+07 -1158.44 3.72944e+13 3.94999e+07 14430.6 GPRESSAVG: 231300 3.34269e+13 -2.73279e+08 1819.99 -4.69634e+13 7.70914e+07 -1156.72 3.72944e+13 3.94999e+07 14422.4 ENERGY: 231300 7168.9080 12972.9029 5777.7061 84.0924 -31463.2024 99999999.9999 0.0000 0.0000 8365.1916 99999999.9999 298.6772 99999999.9999 99999999.9999 298.5214 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231350 3.34269e+13 -2.73278e+08 1764.99 -4.69634e+13 7.70919e+07 -1239.44 3.72944e+13 3.94992e+07 13439.5 GPRESSURE: 231350 3.34269e+13 -2.73278e+08 1724.1 -4.69634e+13 7.70919e+07 -1248.19 3.72944e+13 3.94991e+07 13473.1 PRESSAVG: 231350 3.34269e+13 -2.73279e+08 1848.25 -4.69634e+13 7.70918e+07 -1065.58 3.72944e+13 3.9499e+07 14357.7 GPRESSAVG: 231350 3.34269e+13 -2.73279e+08 1848.38 -4.69634e+13 7.70918e+07 -1066.86 3.72944e+13 3.9499e+07 14357.4 ENERGY: 231350 7168.4497 13060.4568 5814.6151 83.7428 -31452.1621 99999999.9999 0.0000 0.0000 8281.0037 99999999.9999 295.6713 99999999.9999 99999999.9999 297.8708 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231400 3.34269e+13 -2.73279e+08 2434.09 -4.69634e+13 7.70912e+07 -1102.03 3.72944e+13 3.95e+07 13807.2 GPRESSURE: 231400 3.34269e+13 -2.73279e+08 2438.68 -4.69634e+13 7.70912e+07 -1157.69 3.72944e+13 3.95001e+07 13792.5 PRESSAVG: 231400 3.34269e+13 -2.73279e+08 2119.65 -4.69634e+13 7.70919e+07 -1630.36 3.72944e+13 3.94993e+07 14132 GPRESSAVG: 231400 3.34269e+13 -2.73279e+08 2117.79 -4.69634e+13 7.70919e+07 -1631.4 3.72944e+13 3.94993e+07 14127.1 ENERGY: 231400 7185.6352 13077.0931 5793.0449 80.8618 -31457.0971 99999999.9999 0.0000 0.0000 8405.9174 99999999.9999 300.1313 99999999.9999 99999999.9999 297.9408 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231450 3.34269e+13 -2.73278e+08 1564.37 -4.69634e+13 7.70912e+07 -1634.9 3.72944e+13 3.95004e+07 14401 GPRESSURE: 231450 3.34269e+13 -2.73278e+08 1564.86 -4.69634e+13 7.70912e+07 -1666.57 3.72944e+13 3.95004e+07 14388.9 PRESSAVG: 231450 3.34269e+13 -2.73278e+08 1775.83 -4.69634e+13 7.70913e+07 -1222.53 3.72944e+13 3.94993e+07 14502.6 GPRESSAVG: 231450 3.34269e+13 -2.73278e+08 1777.31 -4.69634e+13 7.70913e+07 -1219.43 3.72944e+13 3.94993e+07 14502.2 ENERGY: 231450 7223.1829 13002.9294 5784.1304 91.8904 -31455.9790 99999999.9999 0.0000 0.0000 8384.2283 99999999.9999 299.3569 99999999.9999 99999999.9999 299.0152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231500 3.34269e+13 -2.73279e+08 1988.31 -4.69634e+13 7.70922e+07 -1479.03 3.72944e+13 3.95001e+07 14149.4 GPRESSURE: 231500 3.34269e+13 -2.73279e+08 1948.85 -4.69634e+13 7.70922e+07 -1409.91 3.72944e+13 3.95001e+07 14131.5 PRESSAVG: 231500 3.34269e+13 -2.73279e+08 1631.34 -4.69634e+13 7.70916e+07 -1092.54 3.72944e+13 3.9499e+07 14046.3 GPRESSAVG: 231500 3.34269e+13 -2.73279e+08 1627.46 -4.69634e+13 7.70916e+07 -1092.62 3.72944e+13 3.9499e+07 14039.8 TIMING: 231500 CPU: 7778.79, 0.0337128/step Wall: 7778.79, 0.0337128/step, 0.182611 hours remaining, 71809 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 231500 7172.7557 13035.5027 5792.7885 83.4638 -31447.3886 99999999.9999 0.0000 0.0000 8374.3946 99999999.9999 299.0058 99999999.9999 99999999.9999 298.0805 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231550 3.34269e+13 -2.73279e+08 1064.57 -4.69634e+13 7.70915e+07 -655.583 3.72944e+13 3.95007e+07 13093.4 GPRESSURE: 231550 3.34269e+13 -2.73279e+08 1178.72 -4.69634e+13 7.70915e+07 -699.888 3.72944e+13 3.95006e+07 13103.7 PRESSAVG: 231550 3.34269e+13 -2.73279e+08 2032.71 -4.69634e+13 7.70914e+07 -1288.73 3.72944e+13 3.94994e+07 14498.6 GPRESSAVG: 231550 3.34269e+13 -2.73279e+08 2036.95 -4.69634e+13 7.70914e+07 -1293.01 3.72944e+13 3.94995e+07 14496.6 ENERGY: 231550 7158.4896 13062.7005 5762.4503 89.9770 -31455.0550 99999999.9999 0.0000 0.0000 8403.1569 99999999.9999 300.0327 99999999.9999 99999999.9999 298.4172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231600 3.34269e+13 -2.73279e+08 1843.53 -4.69634e+13 7.70919e+07 -1162.23 3.72944e+13 3.95003e+07 14092.3 GPRESSURE: 231600 3.34269e+13 -2.73279e+08 1845.01 -4.69634e+13 7.70919e+07 -1148.78 3.72944e+13 3.95004e+07 14100.2 PRESSAVG: 231600 3.34269e+13 -2.73279e+08 1934.45 -4.69634e+13 7.70916e+07 -1139.42 3.72944e+13 3.94998e+07 14458.7 GPRESSAVG: 231600 3.34269e+13 -2.73279e+08 1933.2 -4.69634e+13 7.70916e+07 -1140.52 3.72944e+13 3.94998e+07 14453.7 ENERGY: 231600 7197.2134 13073.5518 5825.7052 82.7287 -31458.2695 99999999.9999 0.0000 0.0000 8298.1105 99999999.9999 296.2820 99999999.9999 99999999.9999 297.6403 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231650 3.34269e+13 -2.73279e+08 2684.78 -4.69634e+13 7.70913e+07 -909.907 3.72944e+13 3.94995e+07 13772 GPRESSURE: 231650 3.34269e+13 -2.73279e+08 2698.7 -4.69634e+13 7.70913e+07 -856.413 3.72944e+13 3.94995e+07 13821.4 PRESSAVG: 231650 3.34269e+13 -2.73279e+08 2225.24 -4.69634e+13 7.70914e+07 -1155.43 3.72944e+13 3.94997e+07 14202.5 GPRESSAVG: 231650 3.34269e+13 -2.73279e+08 2228.12 -4.69634e+13 7.70914e+07 -1150.39 3.72944e+13 3.94997e+07 14196.8 ENERGY: 231650 7184.4423 13094.4878 5836.7318 75.3644 -31475.5350 99999999.9999 0.0000 0.0000 8273.8817 99999999.9999 295.4170 99999999.9999 99999999.9999 298.0879 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231700 3.34269e+13 -2.73279e+08 1904.49 -4.69634e+13 7.70913e+07 -1735.34 3.72944e+13 3.94992e+07 13228 GPRESSURE: 231700 3.34269e+13 -2.73279e+08 1930.94 -4.69634e+13 7.70912e+07 -1740.49 3.72944e+13 3.94991e+07 13250.2 PRESSAVG: 231700 3.34269e+13 -2.73278e+08 1920.13 -4.69634e+13 7.70919e+07 -1360.03 3.72944e+13 3.94995e+07 14120.9 GPRESSAVG: 231700 3.34269e+13 -2.73278e+08 1920.1 -4.69634e+13 7.70919e+07 -1364.96 3.72944e+13 3.94995e+07 14120 ENERGY: 231700 7205.7769 13038.5733 5763.0356 83.1685 -31460.0397 99999999.9999 0.0000 0.0000 8377.5443 99999999.9999 299.1182 99999999.9999 99999999.9999 297.3475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231750 3.34269e+13 -2.73278e+08 1812.86 -4.69634e+13 7.70911e+07 -520.923 3.72944e+13 3.95002e+07 14445.4 GPRESSURE: 231750 3.34269e+13 -2.73278e+08 1830.01 -4.69634e+13 7.70911e+07 -567.305 3.72944e+13 3.95001e+07 14474.6 PRESSAVG: 231750 3.34269e+13 -2.73279e+08 1778.74 -4.69634e+13 7.70912e+07 -888.286 3.72944e+13 3.9499e+07 14314 GPRESSAVG: 231750 3.34269e+13 -2.73279e+08 1775.31 -4.69634e+13 7.70912e+07 -884.543 3.72944e+13 3.9499e+07 14308.6 ENERGY: 231750 7226.9510 13013.5755 5771.3866 90.3963 -31462.4745 99999999.9999 0.0000 0.0000 8423.0746 99999999.9999 300.7439 99999999.9999 99999999.9999 299.5374 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231800 3.34269e+13 -2.73279e+08 1657.2 -4.69634e+13 7.70922e+07 -1766.17 3.72944e+13 3.94993e+07 15047 GPRESSURE: 231800 3.34269e+13 -2.73279e+08 1659.24 -4.69634e+13 7.70922e+07 -1745.18 3.72944e+13 3.94992e+07 15041.5 PRESSAVG: 231800 3.34269e+13 -2.73278e+08 2094.89 -4.69634e+13 7.70919e+07 -1352.9 3.72944e+13 3.94995e+07 14407.6 GPRESSAVG: 231800 3.34269e+13 -2.73278e+08 2095.79 -4.69634e+13 7.70919e+07 -1351.11 3.72944e+13 3.94995e+07 14407.3 ENERGY: 231800 7180.6059 12944.9606 5791.8524 84.5739 -31420.2396 99999999.9999 0.0000 0.0000 8480.0089 99999999.9999 302.7767 99999999.9999 99999999.9999 299.6649 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231850 3.34269e+13 -2.73279e+08 2226.52 -4.69634e+13 7.70924e+07 -897.165 3.72944e+13 3.94983e+07 14483.4 GPRESSURE: 231850 3.34269e+13 -2.73279e+08 2218.96 -4.69634e+13 7.70924e+07 -914.998 3.72944e+13 3.94984e+07 14473.2 PRESSAVG: 231850 3.34269e+13 -2.73279e+08 1808.66 -4.69634e+13 7.70917e+07 -1243.26 3.72944e+13 3.94995e+07 14099.5 GPRESSAVG: 231850 3.34269e+13 -2.73279e+08 1802.25 -4.69634e+13 7.70917e+07 -1249.68 3.72944e+13 3.94995e+07 14095.1 ENERGY: 231850 7197.5732 13000.7992 5769.6260 86.8057 -31481.6973 99999999.9999 0.0000 0.0000 8359.7849 99999999.9999 298.4841 99999999.9999 99999999.9999 298.9071 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231900 3.34269e+13 -2.73279e+08 2284.34 -4.69634e+13 7.70926e+07 -1228.84 3.72944e+13 3.95e+07 14476.2 GPRESSURE: 231900 3.34269e+13 -2.73279e+08 2317.8 -4.69634e+13 7.70926e+07 -1148.84 3.72944e+13 3.95e+07 14484 PRESSAVG: 231900 3.34269e+13 -2.73278e+08 1778.51 -4.69634e+13 7.70914e+07 -1337.33 3.72944e+13 3.94993e+07 14458.4 GPRESSAVG: 231900 3.34269e+13 -2.73278e+08 1780.71 -4.69634e+13 7.70914e+07 -1330.25 3.72944e+13 3.94993e+07 14454.4 ENERGY: 231900 7190.3759 13003.4198 5818.5012 91.2717 -31465.8933 99999999.9999 0.0000 0.0000 8356.8583 99999999.9999 298.3796 99999999.9999 99999999.9999 298.2472 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 231950 3.34269e+13 -2.73278e+08 2188.34 -4.69634e+13 7.70911e+07 -803.152 3.72944e+13 3.94985e+07 14857.3 GPRESSURE: 231950 3.34269e+13 -2.73278e+08 2167.18 -4.69634e+13 7.7091e+07 -846.268 3.72944e+13 3.94985e+07 14855.4 PRESSAVG: 231950 3.34269e+13 -2.73278e+08 2150.59 -4.69634e+13 7.70916e+07 -1054.14 3.72944e+13 3.94995e+07 14001.2 GPRESSAVG: 231950 3.34269e+13 -2.73278e+08 2152.71 -4.69634e+13 7.70916e+07 -1054.51 3.72944e+13 3.94996e+07 13995.8 ENERGY: 231950 7214.4532 12963.5484 5779.8064 94.3891 -31470.2155 99999999.9999 0.0000 0.0000 8367.8083 99999999.9999 298.7706 99999999.9999 99999999.9999 297.8459 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 232000 3.34269e+13 -2.7328e+08 2306.52 -4.69634e+13 7.70905e+07 -1600.76 3.72944e+13 3.94986e+07 14465.6 GPRESSURE: 232000 3.34269e+13 -2.73279e+08 2266.36 -4.69634e+13 7.70905e+07 -1563.25 3.72944e+13 3.94986e+07 14439.4 PRESSAVG: 232000 3.34269e+13 -2.73278e+08 1901.65 -4.69634e+13 7.70915e+07 -1346.31 3.72944e+13 3.94992e+07 14340.4 GPRESSAVG: 232000 3.34269e+13 -2.73278e+08 1898.03 -4.69634e+13 7.70915e+07 -1347.78 3.72944e+13 3.94992e+07 14341.4 TIMING: 232000 CPU: 7795.65, 0.033723/step Wall: 7795.65, 0.0337229/step, 0.177982 hours remaining, 71786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232000 7263.7265 12978.0863 5799.3370 90.1549 -31514.8277 99999999.9999 0.0000 0.0000 8363.2770 99999999.9999 298.6088 99999999.9999 99999999.9999 298.1387 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 PRESSURE: 232050 3.34269e+13 -2.73278e+08 2132.33 -4.69634e+13 7.7091e+07 -1322.77 3.72944e+13 3.94995e+07 13481.8 GPRESSURE: 232050 3.34269e+13 -2.73278e+08 2146.04 -4.69634e+13 7.7091e+07 -1387.68 3.72944e+13 3.94994e+07 13416.7 PRESSAVG: 232050 3.34269e+13 -2.73279e+08 2121.64 -4.69634e+13 7.70916e+07 -1031.1 3.72944e+13 3.94994e+07 14454.6 GPRESSAVG: 232050 3.34269e+13 -2.73279e+08 2121.95 -4.69634e+13 7.70916e+07 -1028.97 3.72944e+13 3.94994e+07 14443.5 ENERGY: 232050 7205.8979 13068.2781 5802.6696 91.2546 -31480.9610 99999999.9999 0.0000 0.0000 8321.8282 99999999.9999 297.1289 99999999.9999 99999999.9999 297.5740 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232100 3.34269e+13 -2.7328e+08 1742.52 -4.69634e+13 7.70916e+07 -1871.55 3.72944e+13 3.95001e+07 13736.6 GPRESSURE: 232100 3.34269e+13 -2.7328e+08 1742.96 -4.69634e+13 7.70916e+07 -1828.24 3.72944e+13 3.95e+07 13745.9 PRESSAVG: 232100 3.34269e+13 -2.73279e+08 1858.75 -4.69634e+13 7.70914e+07 -1372.48 3.72944e+13 3.94992e+07 14400.5 GPRESSAVG: 232100 3.34269e+13 -2.73279e+08 1856.53 -4.69634e+13 7.70914e+07 -1373.43 3.72944e+13 3.94992e+07 14400.3 ENERGY: 232100 7169.2674 12996.8198 5792.7908 91.3000 -31460.9757 99999999.9999 0.0000 0.0000 8258.0548 99999999.9999 294.8519 99999999.9999 99999999.9999 297.1419 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232150 3.34269e+13 -2.73278e+08 1691.51 -4.69634e+13 7.70909e+07 -1477.21 3.72944e+13 3.94992e+07 14322.9 GPRESSURE: 232150 3.34269e+13 -2.73278e+08 1612.98 -4.69634e+13 7.70909e+07 -1521.01 3.72944e+13 3.94992e+07 14291 PRESSAVG: 232150 3.34269e+13 -2.73279e+08 1509.12 -4.69634e+13 7.70915e+07 -1443.74 3.72944e+13 3.94994e+07 14016.3 GPRESSAVG: 232150 3.34269e+13 -2.73279e+08 1508.48 -4.69634e+13 7.70915e+07 -1444.2 3.72944e+13 3.94994e+07 14010.3 ENERGY: 232150 7173.7735 12933.8824 5729.7716 104.3476 -31483.4571 99999999.9999 0.0000 0.0000 8394.5634 99999999.9999 299.7259 99999999.9999 99999999.9999 297.3743 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232200 3.34269e+13 -2.73278e+08 1738.38 -4.69634e+13 7.70917e+07 -1503.46 3.72944e+13 3.95004e+07 13534 GPRESSURE: 232200 3.34269e+13 -2.73278e+08 1707.54 -4.69634e+13 7.70917e+07 -1544.66 3.72944e+13 3.95005e+07 13491.6 PRESSAVG: 232200 3.34269e+13 -2.73279e+08 2050.27 -4.69634e+13 7.70914e+07 -1303.8 3.72944e+13 3.94995e+07 14140.8 GPRESSAVG: 232200 3.34269e+13 -2.73279e+08 2050.62 -4.69634e+13 7.70914e+07 -1302.14 3.72944e+13 3.94995e+07 14135.5 ENERGY: 232200 7155.0652 13081.8879 5735.7931 88.0719 -31467.4829 99999999.9999 0.0000 0.0000 8247.9858 99999999.9999 294.4924 99999999.9999 99999999.9999 296.0521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232250 3.34269e+13 -2.73279e+08 1868.69 -4.69634e+13 7.70916e+07 -1219.4 3.72944e+13 3.94996e+07 14914.3 GPRESSURE: 232250 3.34269e+13 -2.73279e+08 1835.33 -4.69634e+13 7.70916e+07 -1270.47 3.72944e+13 3.94997e+07 14805.5 PRESSAVG: 232250 3.34269e+13 -2.73278e+08 1905.6 -4.69634e+13 7.70915e+07 -1307.94 3.72944e+13 3.94997e+07 14545.8 GPRESSAVG: 232250 3.34269e+13 -2.73278e+08 1905.77 -4.69634e+13 7.70915e+07 -1312.32 3.72944e+13 3.94997e+07 14543.8 ENERGY: 232250 7187.4257 12974.6937 5745.2076 98.9899 -31445.7184 99999999.9999 0.0000 0.0000 8357.6596 99999999.9999 298.4082 99999999.9999 99999999.9999 296.2834 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232300 3.34269e+13 -2.73278e+08 1279.07 -4.69634e+13 7.70907e+07 -1005.77 3.72944e+13 3.95005e+07 14892.5 GPRESSURE: 232300 3.34269e+13 -2.73278e+08 1336.9 -4.69634e+13 7.70907e+07 -1029.31 3.72944e+13 3.95005e+07 14869.6 PRESSAVG: 232300 3.34269e+13 -2.73279e+08 1768.84 -4.69634e+13 7.70914e+07 -1306.45 3.72944e+13 3.94992e+07 13988.4 GPRESSAVG: 232300 3.34269e+13 -2.73279e+08 1768.48 -4.69634e+13 7.70914e+07 -1306.41 3.72944e+13 3.94992e+07 13984.7 ENERGY: 232300 7182.1593 12947.9096 5718.9953 93.2460 -31459.0832 99999999.9999 0.0000 0.0000 8379.1004 99999999.9999 299.1738 99999999.9999 99999999.9999 296.7470 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232350 3.34269e+13 -2.73279e+08 1880.41 -4.69634e+13 7.70909e+07 -1490.77 3.72944e+13 3.94986e+07 14119.3 GPRESSURE: 232350 3.34269e+13 -2.73279e+08 1940.23 -4.69634e+13 7.7091e+07 -1436.39 3.72944e+13 3.94986e+07 14122.1 PRESSAVG: 232350 3.34269e+13 -2.73279e+08 2104.49 -4.69634e+13 7.70914e+07 -1277.49 3.72944e+13 3.94997e+07 14529.6 GPRESSAVG: 232350 3.34269e+13 -2.73279e+08 2103.97 -4.69634e+13 7.70914e+07 -1282.73 3.72944e+13 3.94997e+07 14525.6 ENERGY: 232350 7221.4329 13007.9971 5741.0052 92.6185 -31466.4331 99999999.9999 0.0000 0.0000 8285.8341 99999999.9999 295.8437 99999999.9999 99999999.9999 295.7567 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7835.18 LOAD: AVG 3.03862 MAX 3.34518 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.992814 LDB: TIME 7835.18 LOAD: AVG 3.03862 MAX 3.09866 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.992814 PRESSURE: 232400 3.34269e+13 -2.73278e+08 1886.09 -4.69634e+13 7.70914e+07 -1134.94 3.72944e+13 3.94991e+07 14522 GPRESSURE: 232400 3.34269e+13 -2.73278e+08 1927.49 -4.69634e+13 7.70914e+07 -1057.76 3.72944e+13 3.94991e+07 14463.2 PRESSAVG: 232400 3.34269e+13 -2.73279e+08 1704.29 -4.69634e+13 7.70915e+07 -1282.86 3.72944e+13 3.94987e+07 14166.5 GPRESSAVG: 232400 3.34269e+13 -2.73279e+08 1708.02 -4.69634e+13 7.70915e+07 -1276.36 3.72944e+13 3.94987e+07 14163.9 ENERGY: 232400 7172.5031 13027.0953 5762.4450 89.8916 -31446.1770 99999999.9999 0.0000 0.0000 8360.6185 99999999.9999 298.5139 99999999.9999 99999999.9999 296.7108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232450 3.34269e+13 -2.73279e+08 2354.35 -4.69634e+13 7.70923e+07 -1626.48 3.72944e+13 3.95006e+07 15382 GPRESSURE: 232450 3.34269e+13 -2.73279e+08 2394.31 -4.69634e+13 7.70923e+07 -1711.37 3.72944e+13 3.95005e+07 15389.5 PRESSAVG: 232450 3.34269e+13 -2.73279e+08 2116.31 -4.69634e+13 7.70913e+07 -1324.42 3.72944e+13 3.94997e+07 14370.8 GPRESSAVG: 232450 3.34269e+13 -2.73279e+08 2116.4 -4.69634e+13 7.70913e+07 -1328.99 3.72944e+13 3.94996e+07 14369.4 ENERGY: 232450 7198.7744 13060.9243 5789.0485 87.7692 -31471.9923 99999999.9999 0.0000 0.0000 8312.6135 99999999.9999 296.7999 99999999.9999 99999999.9999 296.9630 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232500 3.34269e+13 -2.73279e+08 1840.32 -4.69634e+13 7.70915e+07 -1839.81 3.72944e+13 3.94992e+07 14014.9 GPRESSURE: 232500 3.34269e+13 -2.73279e+08 1861.83 -4.69634e+13 7.70915e+07 -1771.3 3.72944e+13 3.94992e+07 14019.3 PRESSAVG: 232500 3.34269e+13 -2.73279e+08 1856.59 -4.69634e+13 7.70914e+07 -1514.72 3.72944e+13 3.94996e+07 14196.2 GPRESSAVG: 232500 3.34269e+13 -2.73279e+08 1858.37 -4.69634e+13 7.70914e+07 -1513.29 3.72944e+13 3.94996e+07 14193.7 TIMING: 232500 CPU: 7812.59, 0.0338756/step Wall: 7812.59, 0.0338756/step, 0.174083 hours remaining, 71904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232500 7214.4015 13036.3433 5743.7060 97.0076 -31456.8896 99999999.9999 0.0000 0.0000 8336.9960 99999999.9999 297.6704 99999999.9999 99999999.9999 296.5471 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232550 3.34269e+13 -2.73279e+08 2042.08 -4.69634e+13 7.70922e+07 -534.767 3.72944e+13 3.94994e+07 13332.7 GPRESSURE: 232550 3.34269e+13 -2.73279e+08 2040.35 -4.69634e+13 7.70922e+07 -495.309 3.72944e+13 3.94994e+07 13367.6 PRESSAVG: 232550 3.34269e+13 -2.73279e+08 2018.94 -4.69634e+13 7.70916e+07 -1074.71 3.72944e+13 3.94994e+07 14385.6 GPRESSAVG: 232550 3.34269e+13 -2.73279e+08 2015.2 -4.69634e+13 7.70916e+07 -1068.67 3.72944e+13 3.94994e+07 14380.3 ENERGY: 232550 7196.2433 12987.9663 5764.1387 87.5369 -31435.2114 99999999.9999 0.0000 0.0000 8238.4978 99999999.9999 294.1536 99999999.9999 99999999.9999 296.4988 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232600 3.34269e+13 -2.73278e+08 1174.98 -4.69634e+13 7.70919e+07 -1995.01 3.72944e+13 3.95001e+07 13442.1 GPRESSURE: 232600 3.34269e+13 -2.73278e+08 1144.81 -4.69634e+13 7.70919e+07 -2010.06 3.72944e+13 3.95001e+07 13483.6 PRESSAVG: 232600 3.34269e+13 -2.73278e+08 1897.52 -4.69634e+13 7.70914e+07 -1350.35 3.72944e+13 3.94996e+07 14504.9 GPRESSAVG: 232600 3.34269e+13 -2.73278e+08 1899.66 -4.69634e+13 7.70914e+07 -1354.69 3.72944e+13 3.94996e+07 14502.2 ENERGY: 232600 7162.1200 13008.2288 5735.3964 91.2246 -31447.2454 99999999.9999 0.0000 0.0000 8396.8058 99999999.9999 299.8059 99999999.9999 99999999.9999 297.5259 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232650 3.34269e+13 -2.73279e+08 1840.79 -4.69634e+13 7.70915e+07 -895.104 3.72944e+13 3.94986e+07 14157.4 GPRESSURE: 232650 3.34269e+13 -2.73279e+08 1856.5 -4.69634e+13 7.70915e+07 -923.382 3.72944e+13 3.94987e+07 14084 PRESSAVG: 232650 3.34269e+13 -2.73279e+08 1874.19 -4.69634e+13 7.70916e+07 -975.883 3.72944e+13 3.94998e+07 14273.5 GPRESSAVG: 232650 3.34269e+13 -2.73279e+08 1874.9 -4.69634e+13 7.70916e+07 -974.136 3.72944e+13 3.94998e+07 14268.3 ENERGY: 232650 7184.0500 12923.7675 5805.1335 91.4936 -31486.7259 99999999.9999 0.0000 0.0000 8405.8579 99999999.9999 300.1291 99999999.9999 99999999.9999 298.0904 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232700 3.34269e+13 -2.73278e+08 2163.65 -4.69634e+13 7.70923e+07 -1039.69 3.72944e+13 3.95013e+07 14383.7 GPRESSURE: 232700 3.34269e+13 -2.73278e+08 2134.12 -4.69634e+13 7.70923e+07 -1007.9 3.72944e+13 3.95013e+07 14451.7 PRESSAVG: 232700 3.34269e+13 -2.73278e+08 2017.51 -4.69634e+13 7.70915e+07 -1046.77 3.72944e+13 3.94993e+07 14380.4 GPRESSAVG: 232700 3.34269e+13 -2.73278e+08 2014.11 -4.69634e+13 7.70915e+07 -1050.88 3.72944e+13 3.94993e+07 14378.5 ENERGY: 232700 7181.5706 12941.2069 5829.7028 82.2750 -31457.4141 99999999.9999 0.0000 0.0000 8280.3896 99999999.9999 295.6493 99999999.9999 99999999.9999 297.3924 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232750 3.34269e+13 -2.73279e+08 1959.28 -4.69634e+13 7.70913e+07 -1038.95 3.72944e+13 3.9499e+07 13225.8 GPRESSURE: 232750 3.34269e+13 -2.73279e+08 1996.51 -4.69634e+13 7.70914e+07 -982.377 3.72944e+13 3.9499e+07 13236.6 PRESSAVG: 232750 3.34269e+13 -2.73279e+08 1705.07 -4.69634e+13 7.70913e+07 -1288.34 3.72944e+13 3.94991e+07 13988 GPRESSAVG: 232750 3.34269e+13 -2.73279e+08 1707.48 -4.69634e+13 7.70913e+07 -1281.8 3.72944e+13 3.94991e+07 13986.2 ENERGY: 232750 7215.0998 12988.1850 5769.3902 80.2189 -31470.3231 99999999.9999 0.0000 0.0000 8355.0192 99999999.9999 298.3140 99999999.9999 99999999.9999 296.6484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232800 3.34269e+13 -2.73279e+08 1763.56 -4.69634e+13 7.70916e+07 -1289.07 3.72944e+13 3.94988e+07 15174.2 GPRESSURE: 232800 3.34269e+13 -2.73279e+08 1798.21 -4.69634e+13 7.70916e+07 -1262.3 3.72944e+13 3.94987e+07 15216.3 PRESSAVG: 232800 3.34269e+13 -2.73279e+08 1871.61 -4.69634e+13 7.70914e+07 -1279.28 3.72944e+13 3.94992e+07 14342.9 GPRESSAVG: 232800 3.34269e+13 -2.73279e+08 1870.42 -4.69634e+13 7.70914e+07 -1280.33 3.72944e+13 3.94992e+07 14337.2 ENERGY: 232800 7211.7798 13005.9077 5798.4904 93.9240 -31468.1389 99999999.9999 0.0000 0.0000 8335.9101 99999999.9999 297.6317 99999999.9999 99999999.9999 297.6431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232850 3.34269e+13 -2.73278e+08 2421.7 -4.69634e+13 7.70915e+07 -1541.59 3.72944e+13 3.94995e+07 14566.8 GPRESSURE: 232850 3.34269e+13 -2.73278e+08 2419.64 -4.69634e+13 7.70915e+07 -1482.94 3.72944e+13 3.94994e+07 14588.6 PRESSAVG: 232850 3.34269e+13 -2.73279e+08 2090.93 -4.69634e+13 7.70913e+07 -1589.33 3.72944e+13 3.94994e+07 14513.6 GPRESSAVG: 232850 3.34269e+13 -2.73279e+08 2088.4 -4.69634e+13 7.70913e+07 -1588.21 3.72944e+13 3.94994e+07 14514.5 ENERGY: 232850 7170.7708 13042.6373 5825.0098 92.9855 -31475.9468 99999999.9999 0.0000 0.0000 8308.6099 99999999.9999 296.6569 99999999.9999 99999999.9999 296.3777 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232900 3.34269e+13 -2.73279e+08 1579.18 -4.69634e+13 7.70915e+07 -922.098 3.72944e+13 3.95016e+07 14496.8 GPRESSURE: 232900 3.34269e+13 -2.73279e+08 1597.56 -4.69634e+13 7.70916e+07 -933.383 3.72944e+13 3.95016e+07 14448.1 PRESSAVG: 232900 3.34269e+13 -2.73279e+08 1968.81 -4.69634e+13 7.70913e+07 -1542.92 3.72944e+13 3.94992e+07 14225.2 GPRESSAVG: 232900 3.34269e+13 -2.73279e+08 1969.74 -4.69634e+13 7.70913e+07 -1543.94 3.72944e+13 3.94992e+07 14217.1 ENERGY: 232900 7155.5301 13030.1425 5797.1709 96.5099 -31471.6148 99999999.9999 0.0000 0.0000 8323.0844 99999999.9999 297.1737 99999999.9999 99999999.9999 297.7105 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 232950 3.34269e+13 -2.73278e+08 1332.64 -4.69634e+13 7.70926e+07 -1438.65 3.72944e+13 3.94997e+07 12584 GPRESSURE: 232950 3.34269e+13 -2.73278e+08 1416.89 -4.69634e+13 7.70925e+07 -1406.18 3.72944e+13 3.94996e+07 12652.6 PRESSAVG: 232950 3.34269e+13 -2.73278e+08 2114.25 -4.69634e+13 7.70916e+07 -1020.22 3.72944e+13 3.94997e+07 14094.1 GPRESSAVG: 232950 3.34269e+13 -2.73278e+08 2113.75 -4.69634e+13 7.70916e+07 -1017.79 3.72944e+13 3.94997e+07 14089.2 ENERGY: 232950 7178.8830 13042.1769 5833.7805 95.4217 -31463.4389 99999999.9999 0.0000 0.0000 8322.4810 99999999.9999 297.1522 99999999.9999 99999999.9999 298.7824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233000 3.34269e+13 -2.73279e+08 2634.62 -4.69634e+13 7.70911e+07 -1607.65 3.72944e+13 3.9499e+07 15661.7 GPRESSURE: 233000 3.34269e+13 -2.73279e+08 2656.29 -4.69634e+13 7.70911e+07 -1711.77 3.72944e+13 3.9499e+07 15662.4 PRESSAVG: 233000 3.34269e+13 -2.73279e+08 1808.54 -4.69634e+13 7.70917e+07 -1229.06 3.72944e+13 3.9499e+07 14727.1 GPRESSAVG: 233000 3.34269e+13 -2.73279e+08 1816.95 -4.69634e+13 7.70917e+07 -1230.74 3.72944e+13 3.9499e+07 14728.3 TIMING: 233000 CPU: 7829.36, 0.0335422/step Wall: 7829.36, 0.0335422/step, 0.167711 hours remaining, 71762 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 233000 7167.1399 13071.0333 5819.6007 90.9767 -31467.4648 99999999.9999 0.0000 0.0000 8413.9120 99999999.9999 300.4167 99999999.9999 99999999.9999 299.9693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING COORDINATES TO DCD FILE AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233050 3.34269e+13 -2.73278e+08 1570.7 -4.69634e+13 7.70919e+07 -837.599 3.72944e+13 3.94988e+07 14123.4 GPRESSURE: 233050 3.34269e+13 -2.73278e+08 1563.81 -4.69634e+13 7.70919e+07 -848.51 3.72944e+13 3.94988e+07 14084.5 PRESSAVG: 233050 3.34269e+13 -2.73279e+08 1921.29 -4.69634e+13 7.70916e+07 -1474.92 3.72944e+13 3.94996e+07 14034.8 GPRESSAVG: 233050 3.34269e+13 -2.73279e+08 1916.28 -4.69634e+13 7.70916e+07 -1478.93 3.72944e+13 3.94996e+07 14027.9 ENERGY: 233050 7203.4421 13058.9388 5770.8194 93.6454 -31450.5848 99999999.9999 0.0000 0.0000 8355.4109 99999999.9999 298.3279 99999999.9999 99999999.9999 299.9143 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233100 3.34269e+13 -2.73279e+08 1558.24 -4.69634e+13 7.70921e+07 -1284.57 3.72944e+13 3.94991e+07 13632.9 GPRESSURE: 233100 3.34269e+13 -2.73279e+08 1526.23 -4.69634e+13 7.7092e+07 -1305.68 3.72944e+13 3.94991e+07 13646.2 PRESSAVG: 233100 3.34269e+13 -2.73278e+08 1497.06 -4.69634e+13 7.70915e+07 -1337.75 3.72944e+13 3.94991e+07 14352.7 GPRESSAVG: 233100 3.34269e+13 -2.73278e+08 1492.11 -4.69634e+13 7.70915e+07 -1334.47 3.72944e+13 3.94991e+07 14345.8 ENERGY: 233100 7208.2870 13075.1330 5748.2638 83.5182 -31468.0962 99999999.9999 0.0000 0.0000 8362.5551 99999999.9999 298.5830 99999999.9999 99999999.9999 298.6678 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233150 3.34269e+13 -2.73279e+08 2390.31 -4.69634e+13 7.70921e+07 -1494.41 3.72944e+13 3.94976e+07 14291.4 GPRESSURE: 233150 3.34269e+13 -2.73279e+08 2452.24 -4.69634e+13 7.70921e+07 -1534.63 3.72944e+13 3.94976e+07 14266.1 PRESSAVG: 233150 3.34269e+13 -2.73279e+08 2120.27 -4.69634e+13 7.70916e+07 -1275.16 3.72944e+13 3.9499e+07 14251 GPRESSAVG: 233150 3.34269e+13 -2.73279e+08 2126.32 -4.69634e+13 7.70916e+07 -1276.48 3.72944e+13 3.9499e+07 14249.1 ENERGY: 233150 7205.6357 13087.9236 5752.3329 89.1631 -31451.1937 99999999.9999 0.0000 0.0000 8313.1734 99999999.9999 296.8199 99999999.9999 99999999.9999 299.2923 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233200 3.34269e+13 -2.73279e+08 2149.98 -4.69634e+13 7.7092e+07 -252.248 3.72944e+13 3.94976e+07 14870 GPRESSURE: 233200 3.34269e+13 -2.73279e+08 2133.99 -4.69634e+13 7.70921e+07 -248.392 3.72944e+13 3.94976e+07 14817.2 PRESSAVG: 233200 3.34269e+13 -2.73279e+08 2046.31 -4.69634e+13 7.70916e+07 -1189.21 3.72944e+13 3.94992e+07 14279 GPRESSAVG: 233200 3.34269e+13 -2.73279e+08 2042.89 -4.69634e+13 7.70916e+07 -1191.08 3.72944e+13 3.94992e+07 14272.1 ENERGY: 233200 7174.2802 12972.3086 5789.2953 100.0726 -31467.5472 99999999.9999 0.0000 0.0000 8316.0512 99999999.9999 296.9226 99999999.9999 99999999.9999 297.4175 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233250 3.34269e+13 -2.73279e+08 1908.54 -4.69634e+13 7.70911e+07 -1197.95 3.72944e+13 3.94999e+07 14825.4 GPRESSURE: 233250 3.34269e+13 -2.73279e+08 1941.6 -4.69634e+13 7.70911e+07 -1158.2 3.72944e+13 3.94999e+07 14791 PRESSAVG: 233250 3.34269e+13 -2.73279e+08 1899.57 -4.69634e+13 7.70918e+07 -1344.71 3.72944e+13 3.94993e+07 14449.1 GPRESSAVG: 233250 3.34269e+13 -2.73279e+08 1899.6 -4.69634e+13 7.70918e+07 -1341.46 3.72944e+13 3.94993e+07 14445.8 ENERGY: 233250 7149.1944 13051.2172 5796.2065 86.3979 -31500.9690 99999999.9999 0.0000 0.0000 8353.9713 99999999.9999 298.2765 99999999.9999 99999999.9999 297.5330 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233300 3.34269e+13 -2.73279e+08 1718.57 -4.69634e+13 7.70912e+07 -1257.07 3.72944e+13 3.94992e+07 14582.6 GPRESSURE: 233300 3.34269e+13 -2.73279e+08 1654.31 -4.69634e+13 7.70912e+07 -1284.23 3.72944e+13 3.94992e+07 14548.6 PRESSAVG: 233300 3.34269e+13 -2.73279e+08 2017.74 -4.69634e+13 7.70917e+07 -1079.11 3.72944e+13 3.94996e+07 14059.3 GPRESSAVG: 233300 3.34269e+13 -2.73279e+08 2021.81 -4.69634e+13 7.70917e+07 -1080.34 3.72944e+13 3.94996e+07 14055.3 ENERGY: 233300 7221.7126 13033.6381 5784.2037 95.9656 -31466.2447 99999999.9999 0.0000 0.0000 8199.4816 99999999.9999 292.7605 99999999.9999 99999999.9999 297.0718 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233350 3.34269e+13 -2.73279e+08 1720.86 -4.69634e+13 7.70908e+07 -1098.11 3.72944e+13 3.95006e+07 15333.8 GPRESSURE: 233350 3.34269e+13 -2.73279e+08 1789.1 -4.69634e+13 7.70909e+07 -1125.53 3.72944e+13 3.95005e+07 15325.3 PRESSAVG: 233350 3.34269e+13 -2.73279e+08 1822.69 -4.69634e+13 7.70918e+07 -1167.22 3.72944e+13 3.94992e+07 14162 GPRESSAVG: 233350 3.34269e+13 -2.73279e+08 1818.14 -4.69634e+13 7.70918e+07 -1166.11 3.72944e+13 3.94992e+07 14158.5 ENERGY: 233350 7206.2036 12946.6717 5784.3044 77.7509 -31452.0877 99999999.9999 0.0000 0.0000 8268.8253 99999999.9999 295.2364 99999999.9999 99999999.9999 296.5385 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233400 3.34269e+13 -2.73279e+08 2029.37 -4.69634e+13 7.70913e+07 -1562.59 3.72944e+13 3.94993e+07 14128.4 GPRESSURE: 233400 3.34269e+13 -2.73279e+08 2061.49 -4.69634e+13 7.70913e+07 -1559.54 3.72944e+13 3.94992e+07 14112 PRESSAVG: 233400 3.34269e+13 -2.73279e+08 2034.63 -4.69634e+13 7.70912e+07 -1240.05 3.72944e+13 3.94996e+07 14390.5 GPRESSAVG: 233400 3.34269e+13 -2.73279e+08 2035.08 -4.69634e+13 7.70912e+07 -1240.39 3.72944e+13 3.94996e+07 14386.7 ENERGY: 233400 7188.0185 13042.9522 5753.0412 109.1787 -31458.5053 99999999.9999 0.0000 0.0000 8262.7746 99999999.9999 295.0204 99999999.9999 99999999.9999 296.6503 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233450 3.34269e+13 -2.73278e+08 2174.19 -4.69634e+13 7.70912e+07 -1195.39 3.72944e+13 3.94978e+07 13844.6 GPRESSURE: 233450 3.34269e+13 -2.73278e+08 2141.25 -4.69634e+13 7.70912e+07 -1157.73 3.72944e+13 3.94979e+07 13881.1 PRESSAVG: 233450 3.34269e+13 -2.73279e+08 1988.25 -4.69634e+13 7.70916e+07 -1167.24 3.72944e+13 3.94991e+07 14167.7 GPRESSAVG: 233450 3.34269e+13 -2.73279e+08 1990.51 -4.69634e+13 7.70916e+07 -1164.2 3.72944e+13 3.94991e+07 14166.4 ENERGY: 233450 7144.4414 13045.8420 5794.2851 103.2448 -31489.2119 99999999.9999 0.0000 0.0000 8275.9020 99999999.9999 295.4891 99999999.9999 99999999.9999 296.2249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233500 3.34269e+13 -2.73279e+08 1700.17 -4.69634e+13 7.70918e+07 -1382.22 3.72944e+13 3.95006e+07 13410.2 GPRESSURE: 233500 3.34269e+13 -2.73279e+08 1694.13 -4.69634e+13 7.70919e+07 -1481.37 3.72944e+13 3.95005e+07 13439.8 PRESSAVG: 233500 3.34269e+13 -2.73279e+08 2023.6 -4.69634e+13 7.70915e+07 -1221.01 3.72944e+13 3.9499e+07 14315.7 GPRESSAVG: 233500 3.34269e+13 -2.73279e+08 2021.16 -4.69634e+13 7.70915e+07 -1219.82 3.72944e+13 3.9499e+07 14309.4 TIMING: 233500 CPU: 7846.22, 0.0337307/step Wall: 7846.22, 0.0337307/step, 0.163969 hours remaining, 71635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 233500 7139.5052 12934.6954 5820.9534 91.1896 -31450.4945 99999999.9999 0.0000 0.0000 8348.8718 99999999.9999 298.0945 99999999.9999 99999999.9999 295.9013 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233550 3.34269e+13 -2.73279e+08 2222.96 -4.69634e+13 7.70912e+07 -1357.95 3.72944e+13 3.94993e+07 14485.9 GPRESSURE: 233550 3.34269e+13 -2.73279e+08 2249.63 -4.69634e+13 7.70912e+07 -1433.43 3.72944e+13 3.94993e+07 14495.8 PRESSAVG: 233550 3.34269e+13 -2.73279e+08 1749.17 -4.69634e+13 7.70915e+07 -1298.88 3.72944e+13 3.94992e+07 14405.4 GPRESSAVG: 233550 3.34269e+13 -2.73279e+08 1749.64 -4.69634e+13 7.70915e+07 -1304.72 3.72944e+13 3.94992e+07 14404.3 ENERGY: 233550 7212.3170 12961.5897 5775.9000 85.9374 -31494.9255 99999999.9999 0.0000 0.0000 8321.2279 99999999.9999 297.1074 99999999.9999 99999999.9999 295.9959 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233600 3.34269e+13 -2.73279e+08 1762.82 -4.69634e+13 7.70917e+07 -1431.87 3.72944e+13 3.94986e+07 14065 GPRESSURE: 233600 3.34269e+13 -2.73279e+08 1762.9 -4.69634e+13 7.70917e+07 -1453.47 3.72944e+13 3.94986e+07 14016.7 PRESSAVG: 233600 3.34269e+13 -2.73279e+08 1867.61 -4.69634e+13 7.70919e+07 -1289.89 3.72944e+13 3.94995e+07 14328.2 GPRESSAVG: 233600 3.34269e+13 -2.73279e+08 1867.1 -4.69634e+13 7.70919e+07 -1284.81 3.72944e+13 3.94995e+07 14322.8 ENERGY: 233600 7186.0455 12864.2703 5777.4240 94.9438 -31477.3551 99999999.9999 0.0000 0.0000 8338.4899 99999999.9999 297.7238 99999999.9999 99999999.9999 295.3610 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233650 3.34269e+13 -2.73278e+08 2351.19 -4.69634e+13 7.70902e+07 -1175.82 3.72944e+13 3.94986e+07 15050.3 GPRESSURE: 233650 3.34269e+13 -2.73278e+08 2324.35 -4.69634e+13 7.70902e+07 -1158.09 3.72944e+13 3.94985e+07 15074.8 PRESSAVG: 233650 3.34269e+13 -2.73279e+08 2104.72 -4.69634e+13 7.70915e+07 -1256.68 3.72944e+13 3.94994e+07 14513.6 GPRESSAVG: 233650 3.34269e+13 -2.73279e+08 2105.52 -4.69634e+13 7.70915e+07 -1258.12 3.72944e+13 3.94994e+07 14508.3 ENERGY: 233650 7188.2923 13012.2194 5793.6452 83.4455 -31489.0655 99999999.9999 0.0000 0.0000 8298.2702 99999999.9999 296.2877 99999999.9999 99999999.9999 296.3052 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233700 3.34269e+13 -2.73279e+08 1046.65 -4.69634e+13 7.70911e+07 -849.003 3.72944e+13 3.94999e+07 14918.6 GPRESSURE: 233700 3.34269e+13 -2.73279e+08 1096.62 -4.69634e+13 7.70911e+07 -862.646 3.72944e+13 3.95e+07 14926.2 PRESSAVG: 233700 3.34269e+13 -2.73278e+08 2113.9 -4.69634e+13 7.70913e+07 -1348.76 3.72944e+13 3.94991e+07 14156.2 GPRESSAVG: 233700 3.34269e+13 -2.73278e+08 2112.76 -4.69634e+13 7.70913e+07 -1350.98 3.72944e+13 3.94991e+07 14155.2 ENERGY: 233700 7215.7188 12973.1900 5781.1915 73.5367 -31489.4074 99999999.9999 0.0000 0.0000 8278.1264 99999999.9999 295.5685 99999999.9999 99999999.9999 295.3053 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233750 3.34269e+13 -2.73279e+08 2176.96 -4.69634e+13 7.70914e+07 -1139.77 3.72944e+13 3.94996e+07 14144.3 GPRESSURE: 233750 3.34269e+13 -2.73279e+08 2169.53 -4.69634e+13 7.70914e+07 -1130.76 3.72944e+13 3.94996e+07 14106.2 PRESSAVG: 233750 3.34269e+13 -2.73279e+08 1390.29 -4.69634e+13 7.70916e+07 -1315.69 3.72944e+13 3.95004e+07 14598.2 GPRESSAVG: 233750 3.34269e+13 -2.73279e+08 1390.75 -4.69634e+13 7.70916e+07 -1311.1 3.72944e+13 3.95004e+07 14592.1 ENERGY: 233750 7190.1314 12907.6650 5835.7465 83.0110 -31477.1861 99999999.9999 0.0000 0.0000 8327.7554 99999999.9999 297.3405 99999999.9999 99999999.9999 295.7103 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233800 3.34269e+13 -2.73279e+08 1570.8 -4.69634e+13 7.70914e+07 -2192.15 3.72944e+13 3.94994e+07 13532.3 GPRESSURE: 233800 3.34269e+13 -2.73279e+08 1522.45 -4.69634e+13 7.70914e+07 -2164.74 3.72944e+13 3.94995e+07 13504.5 PRESSAVG: 233800 3.34269e+13 -2.73279e+08 2105.62 -4.69634e+13 7.70915e+07 -1567.95 3.72944e+13 3.9499e+07 14223 GPRESSAVG: 233800 3.34269e+13 -2.73279e+08 2108.9 -4.69634e+13 7.70914e+07 -1566.93 3.72944e+13 3.9499e+07 14219.4 ENERGY: 233800 7174.7835 12893.7042 5794.2278 89.1441 -31461.0096 99999999.9999 0.0000 0.0000 8323.9271 99999999.9999 297.2038 99999999.9999 99999999.9999 295.2401 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233850 3.34269e+13 -2.73277e+08 2017.35 -4.69634e+13 7.70916e+07 -1617.45 3.72944e+13 3.94993e+07 13920.4 GPRESSURE: 233850 3.34269e+13 -2.73277e+08 1934.91 -4.69634e+13 7.70917e+07 -1676.05 3.72944e+13 3.94993e+07 13908.2 PRESSAVG: 233850 3.34269e+13 -2.73279e+08 1788.06 -4.69634e+13 7.70913e+07 -1314.49 3.72944e+13 3.94997e+07 14215.4 GPRESSAVG: 233850 3.34269e+13 -2.73279e+08 1780.11 -4.69634e+13 7.70913e+07 -1316.4 3.72944e+13 3.94997e+07 14212.2 ENERGY: 233850 7171.2892 12957.7253 5773.7574 88.8079 -31451.4665 99999999.9999 0.0000 0.0000 8303.1633 99999999.9999 296.4625 99999999.9999 99999999.9999 296.0281 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233900 3.34269e+13 -2.7328e+08 1581.84 -4.69634e+13 7.70919e+07 -1819.67 3.72944e+13 3.95001e+07 13995.9 GPRESSURE: 233900 3.34269e+13 -2.7328e+08 1608.32 -4.69634e+13 7.70919e+07 -1808.75 3.72944e+13 3.95002e+07 13996.1 PRESSAVG: 233900 3.34269e+13 -2.73279e+08 1957.85 -4.69634e+13 7.70914e+07 -1224.59 3.72944e+13 3.94994e+07 14506 GPRESSAVG: 233900 3.34269e+13 -2.73279e+08 1961.87 -4.69634e+13 7.70914e+07 -1225.85 3.72944e+13 3.94994e+07 14505.5 ENERGY: 233900 7199.1092 12876.1339 5800.5676 78.9608 -31466.0915 99999999.9999 0.0000 0.0000 8427.8374 99999999.9999 300.9139 99999999.9999 99999999.9999 297.1858 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 233950 3.34269e+13 -2.73279e+08 2162.39 -4.69634e+13 7.70924e+07 -1254.97 3.72944e+13 3.94999e+07 15689.2 GPRESSURE: 233950 3.34269e+13 -2.73279e+08 2244.55 -4.69634e+13 7.70924e+07 -1309.16 3.72944e+13 3.95e+07 15657.2 PRESSAVG: 233950 3.34269e+13 -2.73279e+08 1694.65 -4.69634e+13 7.7092e+07 -1261.84 3.72944e+13 3.94993e+07 14121.5 GPRESSAVG: 233950 3.34269e+13 -2.73279e+08 1693.57 -4.69634e+13 7.7092e+07 -1258.43 3.72944e+13 3.94993e+07 14114.6 ENERGY: 233950 7200.8038 13044.9542 5733.2239 84.0676 -31468.0546 99999999.9999 0.0000 0.0000 8380.8714 99999999.9999 299.2370 99999999.9999 99999999.9999 298.5635 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234000 3.34269e+13 -2.73279e+08 1560.34 -4.69634e+13 7.70918e+07 -1300.84 3.72944e+13 3.94995e+07 13859.7 GPRESSURE: 234000 3.34269e+13 -2.73279e+08 1521.58 -4.69634e+13 7.70917e+07 -1290.94 3.72944e+13 3.94995e+07 13946.8 PRESSAVG: 234000 3.34269e+13 -2.73279e+08 2061.73 -4.69634e+13 7.70919e+07 -1282.35 3.72944e+13 3.94994e+07 14454.8 GPRESSAVG: 234000 3.34269e+13 -2.73279e+08 2063.79 -4.69634e+13 7.70919e+07 -1288.06 3.72944e+13 3.94994e+07 14451.5 TIMING: 234000 CPU: 7863.06, 0.0336711/step Wall: 7863.06, 0.0336711/step, 0.159002 hours remaining, 71760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234000 7172.4532 12920.4748 5788.8787 77.5147 -31445.0596 99999999.9999 0.0000 0.0000 8370.5993 99999999.9999 298.8702 99999999.9999 99999999.9999 297.3149 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 234050 3.34269e+13 -2.73279e+08 1748.7 -4.69634e+13 7.70909e+07 -1248.93 3.72944e+13 3.94991e+07 13371.9 GPRESSURE: 234050 3.34269e+13 -2.73279e+08 1801.54 -4.69634e+13 7.70909e+07 -1154.48 3.72944e+13 3.94991e+07 13387.4 PRESSAVG: 234050 3.34269e+13 -2.73279e+08 1777.19 -4.69634e+13 7.70915e+07 -1301.37 3.72944e+13 3.94996e+07 14232.4 GPRESSAVG: 234050 3.34269e+13 -2.73279e+08 1775 -4.69634e+13 7.70915e+07 -1296.09 3.72944e+13 3.94996e+07 14230.4 ENERGY: 234050 7217.4618 12977.4030 5814.5035 85.0378 -31439.1559 99999999.9999 0.0000 0.0000 8296.7225 99999999.9999 296.2325 99999999.9999 99999999.9999 297.6350 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234100 3.34269e+13 -2.73279e+08 1855.43 -4.69634e+13 7.70923e+07 -1181.72 3.72944e+13 3.94998e+07 15078.4 GPRESSURE: 234100 3.34269e+13 -2.73279e+08 1820.06 -4.69634e+13 7.70923e+07 -1121.47 3.72944e+13 3.94998e+07 15106.9 PRESSAVG: 234100 3.34269e+13 -2.73279e+08 2062.62 -4.69634e+13 7.70918e+07 -1354.85 3.72944e+13 3.94997e+07 14490.7 GPRESSAVG: 234100 3.34269e+13 -2.73279e+08 2062.14 -4.69634e+13 7.70918e+07 -1354.31 3.72944e+13 3.94997e+07 14486.3 ENERGY: 234100 7168.3276 13002.6568 5749.3122 92.8068 -31464.7795 99999999.9999 0.0000 0.0000 8519.7489 99999999.9999 304.1956 99999999.9999 99999999.9999 299.1179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234150 3.34269e+13 -2.73278e+08 2762.09 -4.69634e+13 7.70918e+07 -1131.24 3.72944e+13 3.94989e+07 13606.7 GPRESSURE: 234150 3.34269e+13 -2.73279e+08 2808.35 -4.69634e+13 7.70918e+07 -1193.53 3.72944e+13 3.9499e+07 13574.7 PRESSAVG: 234150 3.34269e+13 -2.73279e+08 2053.39 -4.69634e+13 7.70916e+07 -1361.06 3.72944e+13 3.94988e+07 14314.8 GPRESSAVG: 234150 3.34269e+13 -2.73279e+08 2057.04 -4.69634e+13 7.70916e+07 -1365.72 3.72944e+13 3.94988e+07 14311.2 ENERGY: 234150 7199.3835 13011.9776 5800.0722 89.0981 -31469.5115 99999999.9999 0.0000 0.0000 8341.7799 99999999.9999 297.8413 99999999.9999 99999999.9999 299.5450 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234200 3.34269e+13 -2.73278e+08 2251.32 -4.69634e+13 7.70919e+07 -1210.16 3.72944e+13 3.95005e+07 13873.8 GPRESSURE: 234200 3.34269e+13 -2.73278e+08 2244.4 -4.69634e+13 7.70919e+07 -1175.51 3.72944e+13 3.95005e+07 13940.5 PRESSAVG: 234200 3.34269e+13 -2.73279e+08 1776.38 -4.69634e+13 7.70916e+07 -1045.28 3.72944e+13 3.94991e+07 14114.6 GPRESSAVG: 234200 3.34269e+13 -2.73279e+08 1775.45 -4.69634e+13 7.70916e+07 -1042.71 3.72944e+13 3.94991e+07 14110.2 ENERGY: 234200 7214.2230 13070.0752 5776.6613 93.8691 -31488.9580 99999999.9999 0.0000 0.0000 8378.8111 99999999.9999 299.1634 99999999.9999 99999999.9999 299.3774 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234250 3.34269e+13 -2.73278e+08 1485.04 -4.69634e+13 7.70916e+07 -870.992 3.72944e+13 3.94992e+07 14771.1 GPRESSURE: 234250 3.34269e+13 -2.73278e+08 1410.28 -4.69634e+13 7.70915e+07 -908.397 3.72944e+13 3.94991e+07 14809.6 PRESSAVG: 234250 3.34269e+13 -2.73278e+08 1711.03 -4.69634e+13 7.70911e+07 -1236.9 3.72944e+13 3.94992e+07 14420.9 GPRESSAVG: 234250 3.34269e+13 -2.73278e+08 1707.01 -4.69634e+13 7.70911e+07 -1231.95 3.72944e+13 3.94992e+07 14416.8 ENERGY: 234250 7228.0470 13087.4375 5783.2115 97.8661 -31470.4546 99999999.9999 0.0000 0.0000 8309.6160 99999999.9999 296.6928 99999999.9999 99999999.9999 298.3954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234300 3.34269e+13 -2.7328e+08 1830.79 -4.69634e+13 7.70915e+07 -1524.64 3.72944e+13 3.95001e+07 14274.1 GPRESSURE: 234300 3.34269e+13 -2.7328e+08 1856.17 -4.69634e+13 7.70916e+07 -1568.38 3.72944e+13 3.95001e+07 14259 PRESSAVG: 234300 3.34269e+13 -2.73279e+08 1909.41 -4.69634e+13 7.70917e+07 -1177.44 3.72944e+13 3.94992e+07 14016.6 GPRESSAVG: 234300 3.34269e+13 -2.73279e+08 1914.91 -4.69634e+13 7.70917e+07 -1179.86 3.72944e+13 3.94992e+07 14013.7 ENERGY: 234300 7206.7246 12967.9201 5781.6709 90.5189 -31467.3887 99999999.9999 0.0000 0.0000 8249.3623 99999999.9999 294.5415 99999999.9999 99999999.9999 296.7792 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234350 3.34269e+13 -2.73279e+08 1625.88 -4.69634e+13 7.70922e+07 -1084.13 3.72944e+13 3.95002e+07 13762.9 GPRESSURE: 234350 3.34269e+13 -2.73279e+08 1580.99 -4.69634e+13 7.70922e+07 -1107.51 3.72944e+13 3.95003e+07 13772.1 PRESSAVG: 234350 3.34269e+13 -2.73279e+08 1727.3 -4.69634e+13 7.70918e+07 -1379.32 3.72944e+13 3.94995e+07 14528.8 GPRESSAVG: 234350 3.34269e+13 -2.73279e+08 1724.94 -4.69634e+13 7.70918e+07 -1380.66 3.72944e+13 3.94996e+07 14522.9 ENERGY: 234350 7144.2112 12925.6877 5753.8167 87.2358 -31452.8914 99999999.9999 0.0000 0.0000 8383.2402 99999999.9999 299.3216 99999999.9999 99999999.9999 296.6441 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234400 3.34269e+13 -2.73279e+08 2112.97 -4.69634e+13 7.70917e+07 -1564.96 3.72944e+13 3.94995e+07 14194.5 GPRESSURE: 234400 3.34269e+13 -2.73279e+08 2050.55 -4.69634e+13 7.70917e+07 -1584.9 3.72944e+13 3.94995e+07 14150.8 PRESSAVG: 234400 3.34269e+13 -2.73278e+08 1808.11 -4.69634e+13 7.70917e+07 -1466.81 3.72944e+13 3.94999e+07 14439.4 GPRESSAVG: 234400 3.34269e+13 -2.73278e+08 1806.1 -4.69634e+13 7.70917e+07 -1467.45 3.72944e+13 3.94999e+07 14435.3 ENERGY: 234400 7150.8572 12969.0161 5810.7478 88.1402 -31480.2040 99999999.9999 0.0000 0.0000 8289.8848 99999999.9999 295.9884 99999999.9999 99999999.9999 296.4928 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234450 3.34269e+13 -2.73278e+08 2240.25 -4.69634e+13 7.70915e+07 -1128.84 3.72944e+13 3.94988e+07 14635.4 GPRESSURE: 234450 3.34269e+13 -2.73278e+08 2269.8 -4.69634e+13 7.70914e+07 -1188.89 3.72944e+13 3.94988e+07 14611.3 PRESSAVG: 234450 3.34269e+13 -2.73279e+08 2327.55 -4.69634e+13 7.70914e+07 -1401.56 3.72944e+13 3.94993e+07 13866.8 GPRESSAVG: 234450 3.34269e+13 -2.73279e+08 2330.03 -4.69634e+13 7.70914e+07 -1401.06 3.72944e+13 3.94993e+07 13864.6 ENERGY: 234450 7171.1393 13043.5716 5781.3825 94.8053 -31512.5686 99999999.9999 0.0000 0.0000 8284.7838 99999999.9999 295.8062 99999999.9999 99999999.9999 296.6460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234500 3.34269e+13 -2.73278e+08 1701.38 -4.69634e+13 7.70917e+07 -844.836 3.72944e+13 3.94988e+07 15063 GPRESSURE: 234500 3.34269e+13 -2.73278e+08 1726.39 -4.69634e+13 7.70917e+07 -813.17 3.72944e+13 3.94988e+07 15036.2 PRESSAVG: 234500 3.34269e+13 -2.73278e+08 1923.02 -4.69634e+13 7.70917e+07 -1193.86 3.72944e+13 3.94992e+07 14495.3 GPRESSAVG: 234500 3.34269e+13 -2.73278e+08 1921.01 -4.69634e+13 7.70917e+07 -1192.55 3.72944e+13 3.94992e+07 14488.3 TIMING: 234500 CPU: 7879.9, 0.0336838/step Wall: 7879.9, 0.0336838/step, 0.154384 hours remaining, 71684 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234500 7167.3302 12952.1940 5782.8739 91.8183 -31496.3659 99999999.9999 0.0000 0.0000 8357.7264 99999999.9999 298.4106 99999999.9999 99999999.9999 296.4501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234550 3.34269e+13 -2.73279e+08 1790.94 -4.69634e+13 7.70923e+07 -1435.19 3.72944e+13 3.95001e+07 14615.8 GPRESSURE: 234550 3.34269e+13 -2.73279e+08 1779.47 -4.69634e+13 7.70922e+07 -1384.21 3.72944e+13 3.95001e+07 14644.3 PRESSAVG: 234550 3.34269e+13 -2.73279e+08 1638.39 -4.69634e+13 7.70916e+07 -1149.62 3.72944e+13 3.94995e+07 14050.3 GPRESSAVG: 234550 3.34269e+13 -2.73279e+08 1638.4 -4.69634e+13 7.70916e+07 -1152.05 3.72944e+13 3.94995e+07 14051.5 ENERGY: 234550 7183.7867 13113.7088 5819.9433 100.2026 -31510.0416 99999999.9999 0.0000 0.0000 8139.2438 99999999.9999 290.6097 99999999.9999 99999999.9999 296.2500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234600 3.34269e+13 -2.73278e+08 2331.82 -4.69634e+13 7.70916e+07 -1168.46 3.72944e+13 3.94987e+07 13051.8 GPRESSURE: 234600 3.34269e+13 -2.73278e+08 2419.31 -4.69634e+13 7.70916e+07 -1196.19 3.72944e+13 3.94987e+07 12987.7 PRESSAVG: 234600 3.34269e+13 -2.73279e+08 1971.77 -4.69634e+13 7.70914e+07 -1301.6 3.72944e+13 3.94994e+07 14147.6 GPRESSAVG: 234600 3.34269e+13 -2.73279e+08 1972.17 -4.69634e+13 7.70914e+07 -1298.79 3.72944e+13 3.94994e+07 14141.9 ENERGY: 234600 7195.5276 13007.3963 5791.5433 100.4851 -31469.4736 99999999.9999 0.0000 0.0000 8166.0694 99999999.9999 291.5676 99999999.9999 99999999.9999 294.7038 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234650 3.34269e+13 -2.73279e+08 1217.14 -4.69634e+13 7.70917e+07 -1866.47 3.72944e+13 3.94998e+07 15131.7 GPRESSURE: 234650 3.34269e+13 -2.73279e+08 1194.48 -4.69634e+13 7.70917e+07 -1796.76 3.72944e+13 3.94997e+07 15152.6 PRESSAVG: 234650 3.34269e+13 -2.73279e+08 1825.07 -4.69634e+13 7.70917e+07 -1168.35 3.72944e+13 3.94992e+07 14453.4 GPRESSAVG: 234650 3.34269e+13 -2.73279e+08 1826.36 -4.69634e+13 7.70917e+07 -1165.12 3.72944e+13 3.94992e+07 14451.7 ENERGY: 234650 7201.0658 13001.5911 5784.7395 91.2078 -31482.7558 99999999.9999 0.0000 0.0000 8239.2468 99999999.9999 294.1803 99999999.9999 99999999.9999 294.9044 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234700 3.34269e+13 -2.73279e+08 2371.79 -4.69634e+13 7.70909e+07 -962.918 3.72944e+13 3.94996e+07 14449.8 GPRESSURE: 234700 3.34269e+13 -2.73279e+08 2332.32 -4.69634e+13 7.70909e+07 -960.108 3.72944e+13 3.94996e+07 14435.9 PRESSAVG: 234700 3.34269e+13 -2.73279e+08 1912.52 -4.69634e+13 7.70915e+07 -1249.95 3.72944e+13 3.94994e+07 14264.2 GPRESSAVG: 234700 3.34269e+13 -2.73279e+08 1910.33 -4.69634e+13 7.70915e+07 -1245.66 3.72944e+13 3.94994e+07 14264.4 ENERGY: 234700 7144.5732 12972.2295 5762.5563 89.1628 -31455.8419 99999999.9999 0.0000 0.0000 8294.6716 99999999.9999 296.1593 99999999.9999 99999999.9999 295.4383 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234750 3.34269e+13 -2.73279e+08 2831.13 -4.69634e+13 7.7092e+07 -1532.42 3.72944e+13 3.94992e+07 13998.7 GPRESSURE: 234750 3.34269e+13 -2.73279e+08 2828.88 -4.69634e+13 7.70921e+07 -1557.31 3.72944e+13 3.94993e+07 14034.2 PRESSAVG: 234750 3.34269e+13 -2.73279e+08 2039.17 -4.69634e+13 7.70917e+07 -1443.48 3.72944e+13 3.94991e+07 14243.2 GPRESSAVG: 234750 3.34269e+13 -2.73279e+08 2043.85 -4.69634e+13 7.70917e+07 -1448.54 3.72944e+13 3.94991e+07 14239 ENERGY: 234750 7166.9525 12994.8322 5767.6113 90.8054 -31474.0537 99999999.9999 0.0000 0.0000 8288.3901 99999999.9999 295.9350 99999999.9999 99999999.9999 294.9371 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234800 3.34269e+13 -2.73278e+08 2463.52 -4.69634e+13 7.70915e+07 -1447.2 3.72944e+13 3.94994e+07 14783.9 GPRESSURE: 234800 3.34269e+13 -2.73278e+08 2362.98 -4.69634e+13 7.70915e+07 -1440.92 3.72944e+13 3.94994e+07 14811.1 PRESSAVG: 234800 3.34269e+13 -2.73279e+08 2163.46 -4.69634e+13 7.70914e+07 -1188.08 3.72944e+13 3.94997e+07 14218.6 GPRESSAVG: 234800 3.34269e+13 -2.73279e+08 2160.45 -4.69634e+13 7.70914e+07 -1186.86 3.72944e+13 3.94997e+07 14212.1 ENERGY: 234800 7177.5727 12973.4704 5823.1281 86.0210 -31454.9330 99999999.9999 0.0000 0.0000 8224.8695 99999999.9999 293.6670 99999999.9999 99999999.9999 293.7883 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234850 3.34269e+13 -2.73278e+08 1673.45 -4.69634e+13 7.70928e+07 -1416.05 3.72944e+13 3.95002e+07 13774.1 GPRESSURE: 234850 3.34269e+13 -2.73278e+08 1685.41 -4.69634e+13 7.70928e+07 -1407.88 3.72944e+13 3.95002e+07 13774 PRESSAVG: 234850 3.34269e+13 -2.73278e+08 2043.93 -4.69634e+13 7.70916e+07 -1266.9 3.72944e+13 3.94996e+07 14500.2 GPRESSAVG: 234850 3.34269e+13 -2.73278e+08 2042.07 -4.69634e+13 7.70916e+07 -1269.61 3.72944e+13 3.94996e+07 14498.9 ENERGY: 234850 7165.1454 12955.9030 5779.2983 91.5072 -31456.6133 99999999.9999 0.0000 0.0000 8347.3657 99999999.9999 298.0407 99999999.9999 99999999.9999 294.9484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234900 3.34269e+13 -2.73279e+08 2115.28 -4.69634e+13 7.70918e+07 -1328.34 3.72944e+13 3.94998e+07 14563.1 GPRESSURE: 234900 3.34269e+13 -2.73279e+08 2123.84 -4.69634e+13 7.70918e+07 -1376.77 3.72944e+13 3.94997e+07 14559.7 PRESSAVG: 234900 3.34269e+13 -2.73279e+08 1919.01 -4.69634e+13 7.70918e+07 -1243.29 3.72944e+13 3.9499e+07 14425.3 GPRESSAVG: 234900 3.34269e+13 -2.73279e+08 1921.71 -4.69634e+13 7.70918e+07 -1240.97 3.72944e+13 3.9499e+07 14421.4 ENERGY: 234900 7154.3831 12971.2372 5803.1359 98.2394 -31429.2755 99999999.9999 0.0000 0.0000 8286.1796 99999999.9999 295.8561 99999999.9999 99999999.9999 296.9624 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 234950 3.34269e+13 -2.73279e+08 1010.19 -4.69634e+13 7.70915e+07 -1784.54 3.72944e+13 3.94989e+07 14226.9 GPRESSURE: 234950 3.34269e+13 -2.73279e+08 921.258 -4.69634e+13 7.70915e+07 -1822.23 3.72944e+13 3.94989e+07 14215.4 PRESSAVG: 234950 3.34269e+13 -2.73279e+08 1855.25 -4.69634e+13 7.70917e+07 -1348.06 3.72944e+13 3.94994e+07 14391.8 GPRESSAVG: 234950 3.34269e+13 -2.73279e+08 1852.55 -4.69634e+13 7.70917e+07 -1353.56 3.72944e+13 3.94994e+07 14391.1 ENERGY: 234950 7194.8219 12953.8387 5780.8434 90.1809 -31449.4487 99999999.9999 0.0000 0.0000 8288.9424 99999999.9999 295.9547 99999999.9999 99999999.9999 296.3946 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235000 3.34269e+13 -2.73278e+08 1830.49 -4.69634e+13 7.70908e+07 -1343.03 3.72944e+13 3.94981e+07 14997.9 GPRESSURE: 235000 3.34269e+13 -2.73278e+08 1781.96 -4.69634e+13 7.70908e+07 -1285.97 3.72944e+13 3.94982e+07 15017 PRESSAVG: 235000 3.34269e+13 -2.73279e+08 1800.41 -4.69634e+13 7.70915e+07 -1172.17 3.72944e+13 3.94989e+07 14296.1 GPRESSAVG: 235000 3.34269e+13 -2.73279e+08 1802.07 -4.69634e+13 7.70915e+07 -1167.08 3.72944e+13 3.94989e+07 14293.2 TIMING: 235000 CPU: 7896.74, 0.0336897/step Wall: 7896.74, 0.0336897/step, 0.149732 hours remaining, 71774 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 235000 7207.5345 12969.3455 5805.3185 91.7525 -31468.5283 99999999.9999 0.0000 0.0000 8387.8806 99999999.9999 299.4873 99999999.9999 99999999.9999 297.3190 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235050 3.34269e+13 -2.73279e+08 1861.5 -4.69634e+13 7.70918e+07 -1444.71 3.72944e+13 3.94997e+07 16009.5 GPRESSURE: 235050 3.34269e+13 -2.73279e+08 1859.1 -4.69634e+13 7.70917e+07 -1380.14 3.72944e+13 3.94996e+07 16000.1 PRESSAVG: 235050 3.34269e+13 -2.73279e+08 1652.55 -4.69634e+13 7.70915e+07 -1376.41 3.72944e+13 3.94996e+07 14497.4 GPRESSAVG: 235050 3.34269e+13 -2.73279e+08 1650.71 -4.69634e+13 7.70915e+07 -1376.27 3.72944e+13 3.94996e+07 14491.9 ENERGY: 235050 7146.0656 13086.5986 5802.8424 93.4575 -31467.0592 99999999.9999 0.0000 0.0000 8427.9569 99999999.9999 300.9182 99999999.9999 99999999.9999 299.2594 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235100 3.34269e+13 -2.73278e+08 2060.33 -4.69634e+13 7.70919e+07 -1069.45 3.72944e+13 3.94988e+07 15088 GPRESSURE: 235100 3.34269e+13 -2.73279e+08 2114.45 -4.69634e+13 7.70919e+07 -1054.39 3.72944e+13 3.94987e+07 15049.2 PRESSAVG: 235100 3.34269e+13 -2.73279e+08 2273.13 -4.69634e+13 7.70916e+07 -1294.8 3.72944e+13 3.94995e+07 14263.3 GPRESSAVG: 235100 3.34269e+13 -2.73279e+08 2276.24 -4.69634e+13 7.70916e+07 -1302.33 3.72944e+13 3.94995e+07 14260.8 ENERGY: 235100 7209.3477 13108.4266 5797.0369 94.6881 -31494.7218 99999999.9999 0.0000 0.0000 8352.9335 99999999.9999 298.2395 99999999.9999 99999999.9999 301.9604 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235150 3.34269e+13 -2.73278e+08 2086.42 -4.69634e+13 7.70909e+07 -1091.2 3.72944e+13 3.94981e+07 13948.9 GPRESSURE: 235150 3.34269e+13 -2.73278e+08 2037.96 -4.69634e+13 7.70909e+07 -1130.64 3.72944e+13 3.94981e+07 14017.4 PRESSAVG: 235150 3.34269e+13 -2.73278e+08 1793.19 -4.69634e+13 7.70917e+07 -1399.42 3.72944e+13 3.94994e+07 14222.5 GPRESSAVG: 235150 3.34269e+13 -2.73278e+08 1791.09 -4.69634e+13 7.70917e+07 -1396.97 3.72944e+13 3.94994e+07 14218 ENERGY: 235150 7235.7593 13048.0293 5829.8795 99.7903 -31481.7895 99999999.9999 0.0000 0.0000 8369.9573 99999999.9999 298.8473 99999999.9999 99999999.9999 300.4010 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235200 3.34269e+13 -2.7328e+08 1334.16 -4.69634e+13 7.70909e+07 -707.842 3.72944e+13 3.94978e+07 14031.5 GPRESSURE: 235200 3.34269e+13 -2.7328e+08 1342.52 -4.69634e+13 7.70908e+07 -735.596 3.72944e+13 3.94977e+07 14045.1 PRESSAVG: 235200 3.34269e+13 -2.73279e+08 1751.35 -4.69634e+13 7.70915e+07 -1073.3 3.72944e+13 3.94989e+07 14001.2 GPRESSAVG: 235200 3.34269e+13 -2.73279e+08 1751.4 -4.69634e+13 7.70914e+07 -1071.46 3.72944e+13 3.94989e+07 14005 ENERGY: 235200 7161.5241 13059.3021 5808.8757 88.6479 -31450.4864 99999999.9999 0.0000 0.0000 8442.3819 99999999.9999 301.4332 99999999.9999 99999999.9999 300.8976 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235250 3.34269e+13 -2.73279e+08 1945.46 -4.69634e+13 7.70911e+07 -1345.12 3.72944e+13 3.94998e+07 13412.8 GPRESSURE: 235250 3.34269e+13 -2.73278e+08 1872.49 -4.69634e+13 7.70912e+07 -1394.41 3.72944e+13 3.94998e+07 13305.5 PRESSAVG: 235250 3.34269e+13 -2.73279e+08 1883.57 -4.69634e+13 7.70914e+07 -1403.31 3.72944e+13 3.94989e+07 14022.9 GPRESSAVG: 235250 3.34269e+13 -2.73279e+08 1878.55 -4.69634e+13 7.70914e+07 -1403.48 3.72944e+13 3.94989e+07 14013.1 ENERGY: 235250 7163.8266 12983.8559 5803.8830 86.9294 -31474.4280 99999999.9999 0.0000 0.0000 8414.0229 99999999.9999 300.4207 99999999.9999 99999999.9999 300.4135 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235300 3.34269e+13 -2.73279e+08 1275.88 -4.69634e+13 7.70913e+07 -1948.55 3.72944e+13 3.95003e+07 13913.9 GPRESSURE: 235300 3.34269e+13 -2.73279e+08 1222.07 -4.69634e+13 7.70913e+07 -1972.41 3.72944e+13 3.95003e+07 13853 PRESSAVG: 235300 3.34269e+13 -2.73279e+08 1900.1 -4.69634e+13 7.70916e+07 -1100.87 3.72944e+13 3.94997e+07 14451 GPRESSAVG: 235300 3.34269e+13 -2.73279e+08 1895.82 -4.69634e+13 7.70916e+07 -1101.68 3.72944e+13 3.94997e+07 14447 ENERGY: 235300 7199.9504 13058.5692 5809.7497 91.9540 -31477.6917 99999999.9999 0.0000 0.0000 8397.7415 99999999.9999 299.8393 99999999.9999 99999999.9999 299.8004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235350 3.34269e+13 -2.73278e+08 1656 -4.69634e+13 7.70915e+07 -941.703 3.72944e+13 3.94987e+07 14284.4 GPRESSURE: 235350 3.34269e+13 -2.73278e+08 1657.07 -4.69634e+13 7.70914e+07 -960.164 3.72944e+13 3.94987e+07 14334 PRESSAVG: 235350 3.34269e+13 -2.73279e+08 1763.13 -4.69634e+13 7.70913e+07 -1270.42 3.72944e+13 3.9499e+07 14184.1 GPRESSAVG: 235350 3.34269e+13 -2.73279e+08 1767.83 -4.69634e+13 7.70913e+07 -1274.63 3.72944e+13 3.9499e+07 14180.8 ENERGY: 235350 7171.8658 13048.4441 5793.1873 90.7322 -31481.3395 99999999.9999 0.0000 0.0000 8437.3686 99999999.9999 301.2542 99999999.9999 99999999.9999 300.3647 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235400 3.34269e+13 -2.73279e+08 2339.95 -4.69634e+13 7.70917e+07 -1618.75 3.72944e+13 3.94994e+07 13649.2 GPRESSURE: 235400 3.34269e+13 -2.73279e+08 2307.44 -4.69634e+13 7.70918e+07 -1611.47 3.72944e+13 3.94994e+07 13576.6 PRESSAVG: 235400 3.34269e+13 -2.73279e+08 1845.75 -4.69634e+13 7.70916e+07 -1150.78 3.72944e+13 3.94995e+07 14449.5 GPRESSAVG: 235400 3.34269e+13 -2.73279e+08 1846.28 -4.69634e+13 7.70917e+07 -1145.54 3.72944e+13 3.94995e+07 14442.1 ENERGY: 235400 7179.9996 13054.1690 5803.6292 83.7266 -31468.5368 99999999.9999 0.0000 0.0000 8407.9752 99999999.9999 300.2047 99999999.9999 99999999.9999 299.3275 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235450 3.34269e+13 -2.73279e+08 1908.02 -4.69634e+13 7.70921e+07 -1270.42 3.72944e+13 3.94989e+07 15082.9 GPRESSURE: 235450 3.34269e+13 -2.73279e+08 1931.43 -4.69634e+13 7.70921e+07 -1273.16 3.72944e+13 3.9499e+07 15098.3 PRESSAVG: 235450 3.34269e+13 -2.73279e+08 1887.3 -4.69634e+13 7.70916e+07 -1344.81 3.72944e+13 3.94989e+07 14172 GPRESSAVG: 235450 3.34269e+13 -2.73279e+08 1884.02 -4.69634e+13 7.70916e+07 -1349.4 3.72944e+13 3.94989e+07 14170.6 ENERGY: 235450 7174.7639 13005.0234 5781.9872 98.4154 -31469.6859 99999999.9999 0.0000 0.0000 8427.7916 99999999.9999 300.9123 99999999.9999 99999999.9999 300.8948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235500 3.34269e+13 -2.73279e+08 2616.78 -4.69634e+13 7.70911e+07 -1528.15 3.72944e+13 3.94994e+07 14504.4 GPRESSURE: 235500 3.34269e+13 -2.73279e+08 2594.56 -4.69634e+13 7.7091e+07 -1521.61 3.72944e+13 3.94993e+07 14527.3 PRESSAVG: 235500 3.34269e+13 -2.73278e+08 2037.85 -4.69634e+13 7.7092e+07 -1401.92 3.72944e+13 3.95e+07 14599.8 GPRESSAVG: 235500 3.34269e+13 -2.73278e+08 2041.98 -4.69634e+13 7.7092e+07 -1398.94 3.72944e+13 3.95e+07 14596.9 TIMING: 235500 CPU: 7913.49, 0.0334952/step Wall: 7913.49, 0.0334952/step, 0.144216 hours remaining, 71610 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 235500 7181.3754 13049.5688 5787.6233 89.1374 -31444.0535 99999999.9999 0.0000 0.0000 8406.7440 99999999.9999 300.1608 99999999.9999 99999999.9999 299.7707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235550 3.34269e+13 -2.73278e+08 1327.68 -4.69634e+13 7.70913e+07 -1960.83 3.72944e+13 3.94982e+07 14492.5 GPRESSURE: 235550 3.34269e+13 -2.73278e+08 1318.92 -4.69634e+13 7.70913e+07 -1954.2 3.72944e+13 3.94982e+07 14488.8 PRESSAVG: 235550 3.34269e+13 -2.73278e+08 1658.75 -4.69634e+13 7.70919e+07 -1216.3 3.72944e+13 3.9499e+07 14514.1 GPRESSAVG: 235550 3.34269e+13 -2.73278e+08 1657.7 -4.69634e+13 7.70918e+07 -1214.19 3.72944e+13 3.9499e+07 14510.1 ENERGY: 235550 7217.8860 12986.4537 5821.9988 90.3899 -31470.7247 99999999.9999 0.0000 0.0000 8458.4175 99999999.9999 302.0058 99999999.9999 99999999.9999 301.0443 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235600 3.34269e+13 -2.73278e+08 1109.94 -4.69634e+13 7.70912e+07 -1156.49 3.72944e+13 3.94992e+07 14596.5 GPRESSURE: 235600 3.34269e+13 -2.73278e+08 1259.89 -4.69634e+13 7.70912e+07 -1154.29 3.72944e+13 3.94991e+07 14680.6 PRESSAVG: 235600 3.34269e+13 -2.73278e+08 1754.96 -4.69634e+13 7.70914e+07 -1416.7 3.72944e+13 3.94993e+07 14129.3 GPRESSAVG: 235600 3.34269e+13 -2.73278e+08 1753.43 -4.69634e+13 7.70914e+07 -1417.02 3.72944e+13 3.94993e+07 14124.8 ENERGY: 235600 7254.2829 13081.1126 5823.3850 91.2799 -31440.2529 99999999.9999 0.0000 0.0000 8368.2090 99999999.9999 298.7849 99999999.9999 99999999.9999 300.9255 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235650 3.34269e+13 -2.73279e+08 1861.8 -4.69634e+13 7.70918e+07 -837.442 3.72944e+13 3.94988e+07 14800.4 GPRESSURE: 235650 3.34269e+13 -2.73279e+08 1917.28 -4.69634e+13 7.70918e+07 -840.696 3.72944e+13 3.94986e+07 14835.5 PRESSAVG: 235650 3.34269e+13 -2.73279e+08 2105.13 -4.69634e+13 7.70919e+07 -1324.59 3.72944e+13 3.94992e+07 14355.7 GPRESSAVG: 235650 3.34269e+13 -2.73279e+08 2104.09 -4.69634e+13 7.70919e+07 -1325.27 3.72944e+13 3.94992e+07 14358.3 ENERGY: 235650 7270.8380 13138.8786 5791.5805 88.0352 -31460.6670 99999999.9999 0.0000 0.0000 8353.0914 99999999.9999 298.2451 99999999.9999 99999999.9999 301.2431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235700 3.34269e+13 -2.73278e+08 1962.09 -4.69634e+13 7.70923e+07 -1401.5 3.72944e+13 3.95009e+07 14122.3 GPRESSURE: 235700 3.34269e+13 -2.73278e+08 1942.79 -4.69634e+13 7.70923e+07 -1459.81 3.72944e+13 3.95009e+07 14148.9 PRESSAVG: 235700 3.34269e+13 -2.73279e+08 1782.32 -4.69634e+13 7.70916e+07 -1310.58 3.72944e+13 3.94996e+07 14289.6 GPRESSAVG: 235700 3.34269e+13 -2.73279e+08 1782.47 -4.69634e+13 7.70916e+07 -1312.2 3.72944e+13 3.94996e+07 14282.5 ENERGY: 235700 7175.6484 12903.5750 5796.3566 99.0608 -31467.9670 99999999.9999 0.0000 0.0000 8516.7554 99999999.9999 304.0887 99999999.9999 99999999.9999 301.2373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235750 3.34269e+13 -2.73279e+08 1731.7 -4.69634e+13 7.70917e+07 -1305.77 3.72944e+13 3.94992e+07 15444.6 GPRESSURE: 235750 3.34269e+13 -2.73279e+08 1628.57 -4.69634e+13 7.70916e+07 -1324.83 3.72944e+13 3.94992e+07 15475.6 PRESSAVG: 235750 3.34269e+13 -2.73279e+08 2152.95 -4.69634e+13 7.70918e+07 -1378.69 3.72944e+13 3.94986e+07 14448.8 GPRESSAVG: 235750 3.34269e+13 -2.73279e+08 2152.33 -4.69634e+13 7.70918e+07 -1378.91 3.72944e+13 3.94986e+07 14446.2 ENERGY: 235750 7169.9980 13053.5956 5818.3023 94.1812 -31474.1033 99999999.9999 0.0000 0.0000 8362.4066 99999999.9999 298.5777 99999999.9999 99999999.9999 300.5714 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235800 3.34269e+13 -2.73279e+08 1676.19 -4.69634e+13 7.7092e+07 -1141.25 3.72944e+13 3.94995e+07 14930.6 GPRESSURE: 235800 3.34269e+13 -2.73279e+08 1641.85 -4.69634e+13 7.7092e+07 -1163.49 3.72944e+13 3.94995e+07 14915.2 PRESSAVG: 235800 3.34269e+13 -2.73279e+08 1700.38 -4.69634e+13 7.70917e+07 -1242.74 3.72944e+13 3.94993e+07 14058.9 GPRESSAVG: 235800 3.34269e+13 -2.73279e+08 1700.02 -4.69634e+13 7.70917e+07 -1239.96 3.72944e+13 3.94993e+07 14053.8 ENERGY: 235800 7203.3727 13086.1903 5796.9710 81.9883 -31446.9003 99999999.9999 0.0000 0.0000 8476.9228 99999999.9999 302.6665 99999999.9999 99999999.9999 301.7881 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235850 3.34269e+13 -2.7328e+08 2284.73 -4.69634e+13 7.70912e+07 -1393.29 3.72944e+13 3.94991e+07 13775.7 GPRESSURE: 235850 3.34269e+13 -2.73279e+08 2292.25 -4.69634e+13 7.70911e+07 -1504.64 3.72944e+13 3.94992e+07 13792 PRESSAVG: 235850 3.34269e+13 -2.73279e+08 2151.35 -4.69634e+13 7.70913e+07 -1403.31 3.72944e+13 3.94994e+07 13909.2 GPRESSAVG: 235850 3.34269e+13 -2.73279e+08 2155.94 -4.69634e+13 7.70913e+07 -1405.75 3.72944e+13 3.94994e+07 13907.3 ENERGY: 235850 7257.8550 13011.2563 5803.0641 79.6970 -31476.0655 99999999.9999 0.0000 0.0000 8473.9345 99999999.9999 302.5598 99999999.9999 99999999.9999 303.3970 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235900 3.34269e+13 -2.73278e+08 1254.51 -4.69634e+13 7.70914e+07 -1314.29 3.72944e+13 3.94982e+07 13986.4 GPRESSURE: 235900 3.34269e+13 -2.73278e+08 1194.16 -4.69634e+13 7.70915e+07 -1387.95 3.72944e+13 3.94984e+07 13942.8 PRESSAVG: 235900 3.34269e+13 -2.73279e+08 1846.99 -4.69634e+13 7.70916e+07 -1289.13 3.72944e+13 3.94994e+07 14476.1 GPRESSAVG: 235900 3.34269e+13 -2.73279e+08 1841.52 -4.69634e+13 7.70916e+07 -1289.69 3.72944e+13 3.94995e+07 14470.9 ENERGY: 235900 7215.1383 13052.7760 5801.4081 103.2525 -31489.0014 99999999.9999 0.0000 0.0000 8468.1874 99999999.9999 302.3546 99999999.9999 99999999.9999 302.2816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 235950 3.34269e+13 -2.73278e+08 1796.66 -4.69634e+13 7.7092e+07 -632.05 3.72944e+13 3.94985e+07 14804.2 GPRESSURE: 235950 3.34269e+13 -2.73278e+08 1760.37 -4.69634e+13 7.7092e+07 -727.107 3.72944e+13 3.94985e+07 14784.7 PRESSAVG: 235950 3.34269e+13 -2.73278e+08 1964.64 -4.69634e+13 7.70915e+07 -881.568 3.72944e+13 3.94993e+07 14048.8 GPRESSAVG: 235950 3.34269e+13 -2.73278e+08 1970.15 -4.69634e+13 7.70915e+07 -886.132 3.72944e+13 3.94993e+07 14043.7 ENERGY: 235950 7242.0179 13052.7167 5773.1029 90.4043 -31491.8098 99999999.9999 0.0000 0.0000 8443.0862 99999999.9999 301.4584 99999999.9999 99999999.9999 300.1082 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236000 3.34269e+13 -2.73278e+08 1297.54 -4.69634e+13 7.70914e+07 -2231.71 3.72944e+13 3.94992e+07 14064.3 GPRESSURE: 236000 3.34269e+13 -2.73279e+08 1217.56 -4.69634e+13 7.70914e+07 -2298.37 3.72944e+13 3.94992e+07 14064.3 PRESSAVG: 236000 3.34269e+13 -2.73279e+08 1579.63 -4.69634e+13 7.70916e+07 -1125.79 3.72944e+13 3.94994e+07 14121.3 GPRESSAVG: 236000 3.34269e+13 -2.73279e+08 1575.1 -4.69634e+13 7.70916e+07 -1126.75 3.72944e+13 3.94994e+07 14117.8 TIMING: 236000 CPU: 7930.27, 0.0335642/step Wall: 7930.27, 0.0335642/step, 0.139851 hours remaining, 71801 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 236000 7211.4525 13119.9889 5760.5634 86.8354 -31483.6487 99999999.9999 0.0000 0.0000 8434.4576 99999999.9999 301.1503 99999999.9999 99999999.9999 301.9423 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING COORDINATES TO DCD FILE AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236050 3.34269e+13 -2.73279e+08 1457.66 -4.69634e+13 7.70912e+07 -1531.21 3.72944e+13 3.94999e+07 14541.4 GPRESSURE: 236050 3.34269e+13 -2.73279e+08 1492.9 -4.69634e+13 7.70912e+07 -1548.55 3.72944e+13 3.95e+07 14488.9 PRESSAVG: 236050 3.34269e+13 -2.73279e+08 1797.3 -4.69634e+13 7.70917e+07 -1566.34 3.72944e+13 3.94996e+07 14497.6 GPRESSAVG: 236050 3.34269e+13 -2.73279e+08 1799.27 -4.69634e+13 7.70917e+07 -1564.83 3.72944e+13 3.94996e+07 14493.6 ENERGY: 236050 7211.8906 13103.2455 5789.5140 91.6042 -31471.2959 99999999.9999 0.0000 0.0000 8406.3621 99999999.9999 300.1471 99999999.9999 99999999.9999 300.9360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236100 3.34269e+13 -2.73277e+08 1493.27 -4.69634e+13 7.70915e+07 -1838.64 3.72944e+13 3.94988e+07 14440.7 GPRESSURE: 236100 3.34269e+13 -2.73277e+08 1521.7 -4.69634e+13 7.70916e+07 -1840.89 3.72944e+13 3.94988e+07 14393.2 PRESSAVG: 236100 3.34269e+13 -2.73279e+08 2206.06 -4.69634e+13 7.70917e+07 -1330.19 3.72944e+13 3.94993e+07 14248.4 GPRESSAVG: 236100 3.34269e+13 -2.73279e+08 2204.68 -4.69634e+13 7.70917e+07 -1329.93 3.72944e+13 3.94993e+07 14244.4 ENERGY: 236100 7191.4905 13113.7782 5794.6026 83.5257 -31485.1873 99999999.9999 0.0000 0.0000 8511.1889 99999999.9999 303.8900 99999999.9999 99999999.9999 302.6876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236150 3.34269e+13 -2.73279e+08 2254.99 -4.69634e+13 7.70909e+07 -1120 3.72944e+13 3.94978e+07 13961.9 GPRESSURE: 236150 3.34269e+13 -2.73279e+08 2210.53 -4.69634e+13 7.70909e+07 -1015.75 3.72944e+13 3.94977e+07 13917.4 PRESSAVG: 236150 3.34269e+13 -2.73278e+08 1813.28 -4.69634e+13 7.70915e+07 -1158.84 3.72944e+13 3.94989e+07 14054.7 GPRESSAVG: 236150 3.34269e+13 -2.73278e+08 1810.84 -4.69634e+13 7.70915e+07 -1154.32 3.72944e+13 3.94989e+07 14052.3 ENERGY: 236150 7239.6085 13093.1594 5856.6610 88.5513 -31454.2819 99999999.9999 0.0000 0.0000 8403.7825 99999999.9999 300.0550 99999999.9999 99999999.9999 301.8014 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236200 3.34269e+13 -2.73278e+08 2439.4 -4.69634e+13 7.70915e+07 -1027.9 3.72944e+13 3.94993e+07 15564.7 GPRESSURE: 236200 3.34269e+13 -2.73278e+08 2498.07 -4.69634e+13 7.70915e+07 -997.456 3.72944e+13 3.94993e+07 15492.8 PRESSAVG: 236200 3.34269e+13 -2.73279e+08 1853.41 -4.69634e+13 7.7092e+07 -1205.13 3.72944e+13 3.94996e+07 14817 GPRESSAVG: 236200 3.34269e+13 -2.73279e+08 1855.13 -4.69634e+13 7.7092e+07 -1206.45 3.72944e+13 3.94996e+07 14812.3 ENERGY: 236200 7225.9664 13044.2666 5801.8355 95.7675 -31462.6626 99999999.9999 0.0000 0.0000 8497.0627 99999999.9999 303.3856 99999999.9999 99999999.9999 301.6746 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236250 3.34269e+13 -2.73278e+08 1676.91 -4.69634e+13 7.70913e+07 -1104.45 3.72944e+13 3.94998e+07 15536 GPRESSURE: 236250 3.34269e+13 -2.73278e+08 1715.46 -4.69634e+13 7.70914e+07 -1144.73 3.72944e+13 3.94997e+07 15559.5 PRESSAVG: 236250 3.34269e+13 -2.73278e+08 2126.97 -4.69634e+13 7.70917e+07 -1313.45 3.72944e+13 3.94992e+07 13838.3 GPRESSAVG: 236250 3.34269e+13 -2.73278e+08 2130.52 -4.69634e+13 7.70917e+07 -1315.37 3.72944e+13 3.94992e+07 13836.3 ENERGY: 236250 7220.3892 13033.2372 5813.6056 84.6706 -31445.3610 99999999.9999 0.0000 0.0000 8568.4425 99999999.9999 305.9342 99999999.9999 99999999.9999 302.6707 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236300 3.34269e+13 -2.73278e+08 1711.38 -4.69634e+13 7.70911e+07 -1153.14 3.72944e+13 3.95003e+07 14391.3 GPRESSURE: 236300 3.34269e+13 -2.73278e+08 1732.69 -4.69634e+13 7.70911e+07 -1123.2 3.72944e+13 3.95003e+07 14368.3 PRESSAVG: 236300 3.34269e+13 -2.73278e+08 1952.08 -4.69634e+13 7.70915e+07 -1405.29 3.72944e+13 3.94995e+07 14774.2 GPRESSAVG: 236300 3.34269e+13 -2.73278e+08 1947.93 -4.69634e+13 7.70915e+07 -1401.16 3.72944e+13 3.94995e+07 14770.6 ENERGY: 236300 7199.7311 13163.8305 5775.5925 81.0889 -31459.8445 99999999.9999 0.0000 0.0000 8450.0979 99999999.9999 301.7087 99999999.9999 99999999.9999 302.2769 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236350 3.34269e+13 -2.73279e+08 1724.34 -4.69634e+13 7.7091e+07 -1489.4 3.72944e+13 3.9497e+07 14649.3 GPRESSURE: 236350 3.34269e+13 -2.73279e+08 1791.24 -4.69634e+13 7.70909e+07 -1484.94 3.72944e+13 3.94969e+07 14629.8 PRESSAVG: 236350 3.34269e+13 -2.73279e+08 1556.96 -4.69634e+13 7.70909e+07 -1430.7 3.72944e+13 3.94994e+07 14328.8 GPRESSAVG: 236350 3.34269e+13 -2.73279e+08 1558.39 -4.69634e+13 7.70909e+07 -1431.75 3.72944e+13 3.94994e+07 14325.7 ENERGY: 236350 7142.1639 13031.2470 5821.7833 93.7142 -31485.7974 99999999.9999 0.0000 0.0000 8568.9187 99999999.9999 305.9512 99999999.9999 99999999.9999 303.5321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 7969.78 LOAD: AVG 3.02536 MAX 3.28663 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.977375 LDB: TIME 7969.78 LOAD: AVG 3.02536 MAX 3.08512 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.977375 PRESSURE: 236400 3.34269e+13 -2.73279e+08 1581.51 -4.69634e+13 7.70917e+07 -443.683 3.72944e+13 3.94998e+07 13834 GPRESSURE: 236400 3.34269e+13 -2.73279e+08 1633.37 -4.69634e+13 7.70917e+07 -442.695 3.72944e+13 3.94998e+07 13878.2 PRESSAVG: 236400 3.34269e+13 -2.73278e+08 2042.78 -4.69634e+13 7.70916e+07 -902.001 3.72944e+13 3.94992e+07 13805.9 GPRESSAVG: 236400 3.34269e+13 -2.73278e+08 2042.42 -4.69634e+13 7.70916e+07 -902.479 3.72944e+13 3.94992e+07 13802.1 ENERGY: 236400 7211.3363 12996.2050 5834.3453 88.1654 -31458.1998 99999999.9999 0.0000 0.0000 8476.6047 99999999.9999 302.6551 99999999.9999 99999999.9999 303.6100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236450 3.34269e+13 -2.73279e+08 2110.97 -4.69634e+13 7.70917e+07 -1802.68 3.72944e+13 3.94991e+07 13418.7 GPRESSURE: 236450 3.34269e+13 -2.73279e+08 2181.35 -4.69634e+13 7.70916e+07 -1723.8 3.72944e+13 3.94991e+07 13449.8 PRESSAVG: 236450 3.34269e+13 -2.73278e+08 1517.2 -4.69634e+13 7.70916e+07 -1099.32 3.72944e+13 3.94993e+07 14260.3 GPRESSAVG: 236450 3.34269e+13 -2.73278e+08 1516.03 -4.69634e+13 7.70916e+07 -1101.7 3.72944e+13 3.94993e+07 14261.7 ENERGY: 236450 7179.3075 13005.4816 5808.5975 87.7903 -31450.4868 99999999.9999 0.0000 0.0000 8555.0839 99999999.9999 305.4572 99999999.9999 99999999.9999 302.3676 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236500 3.34269e+13 -2.73278e+08 1612.96 -4.69634e+13 7.70908e+07 -688.467 3.72944e+13 3.95003e+07 15306.3 GPRESSURE: 236500 3.34269e+13 -2.73278e+08 1668.06 -4.69634e+13 7.70908e+07 -651.549 3.72944e+13 3.95003e+07 15240.6 PRESSAVG: 236500 3.34269e+13 -2.73279e+08 2060.96 -4.69634e+13 7.70916e+07 -1452.93 3.72944e+13 3.95001e+07 14297.6 GPRESSAVG: 236500 3.34269e+13 -2.73279e+08 2062.57 -4.69634e+13 7.70916e+07 -1452.08 3.72944e+13 3.95001e+07 14291.8 TIMING: 236500 CPU: 7947.17, 0.0337979/step Wall: 7947.17, 0.0337979/step, 0.136131 hours remaining, 71983 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 236500 7188.9306 13123.9369 5817.0418 103.6208 -31485.6725 99999999.9999 0.0000 0.0000 8437.6765 99999999.9999 301.2652 99999999.9999 99999999.9999 303.4942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236550 3.34269e+13 -2.73279e+08 2421.22 -4.69634e+13 7.70916e+07 -677.542 3.72944e+13 3.94998e+07 13768.4 GPRESSURE: 236550 3.34269e+13 -2.73279e+08 2400.16 -4.69634e+13 7.70915e+07 -636.284 3.72944e+13 3.94998e+07 13801.7 PRESSAVG: 236550 3.34269e+13 -2.73279e+08 2139.85 -4.69634e+13 7.70917e+07 -1495.52 3.72944e+13 3.94993e+07 13963.1 GPRESSAVG: 236550 3.34269e+13 -2.73279e+08 2140.48 -4.69634e+13 7.70917e+07 -1492.98 3.72944e+13 3.94993e+07 13960 ENERGY: 236550 7194.5549 13146.2317 5781.6972 96.5868 -31489.4914 99999999.9999 0.0000 0.0000 8436.7549 99999999.9999 301.2323 99999999.9999 99999999.9999 302.0729 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236600 3.34269e+13 -2.73278e+08 2572.71 -4.69634e+13 7.70917e+07 -476.009 3.72944e+13 3.94987e+07 14147.1 GPRESSURE: 236600 3.34269e+13 -2.73277e+08 2586.8 -4.69634e+13 7.70916e+07 -441.104 3.72944e+13 3.94987e+07 14174 PRESSAVG: 236600 3.34269e+13 -2.73278e+08 1566.99 -4.69634e+13 7.70917e+07 -1120.51 3.72944e+13 3.94995e+07 14110.8 GPRESSAVG: 236600 3.34269e+13 -2.73278e+08 1569.76 -4.69634e+13 7.70917e+07 -1114.89 3.72944e+13 3.94995e+07 14113.3 ENERGY: 236600 7214.6168 13005.2812 5807.8678 89.7818 -31498.6798 99999999.9999 0.0000 0.0000 8501.6158 99999999.9999 303.5482 99999999.9999 99999999.9999 301.7735 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236650 3.34269e+13 -2.73278e+08 1905.15 -4.69634e+13 7.7091e+07 -861.154 3.72944e+13 3.94995e+07 15683.1 GPRESSURE: 236650 3.34269e+13 -2.73278e+08 1838.11 -4.69634e+13 7.70911e+07 -972.965 3.72944e+13 3.94994e+07 15748.5 PRESSAVG: 236650 3.34269e+13 -2.73279e+08 2099.06 -4.69634e+13 7.70917e+07 -1059.99 3.72944e+13 3.94993e+07 14642.4 GPRESSAVG: 236650 3.34269e+13 -2.73279e+08 2096.11 -4.69634e+13 7.70917e+07 -1066.17 3.72944e+13 3.94993e+07 14635.5 ENERGY: 236650 7207.6821 13126.1337 5797.2164 102.5496 -31480.5533 99999999.9999 0.0000 0.0000 8440.6368 99999999.9999 301.3709 99999999.9999 99999999.9999 302.5315 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236700 3.34269e+13 -2.73279e+08 2054.42 -4.69634e+13 7.70916e+07 -1641.25 3.72944e+13 3.95e+07 13178.4 GPRESSURE: 236700 3.34269e+13 -2.73279e+08 2014.67 -4.69634e+13 7.70916e+07 -1614.62 3.72944e+13 3.95e+07 13211.9 PRESSAVG: 236700 3.34269e+13 -2.73279e+08 1662.24 -4.69634e+13 7.70915e+07 -1450.36 3.72944e+13 3.94994e+07 14372.9 GPRESSAVG: 236700 3.34269e+13 -2.73279e+08 1662.83 -4.69634e+13 7.70915e+07 -1451 3.72944e+13 3.94994e+07 14369.9 ENERGY: 236700 7218.6395 13091.3099 5793.2248 92.7917 -31505.2044 99999999.9999 0.0000 0.0000 8453.5494 99999999.9999 301.8320 99999999.9999 99999999.9999 301.8700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236750 3.34269e+13 -2.73279e+08 1915.75 -4.69634e+13 7.70924e+07 -1317.36 3.72944e+13 3.94997e+07 13609.5 GPRESSURE: 236750 3.34269e+13 -2.73279e+08 1852.51 -4.69634e+13 7.70924e+07 -1336.51 3.72944e+13 3.94998e+07 13589.6 PRESSAVG: 236750 3.34269e+13 -2.73279e+08 2164.11 -4.69634e+13 7.70921e+07 -1207.77 3.72944e+13 3.94991e+07 14144.2 GPRESSAVG: 236750 3.34269e+13 -2.73279e+08 2158.87 -4.69634e+13 7.70921e+07 -1206.26 3.72944e+13 3.94991e+07 14139.9 ENERGY: 236750 7206.1379 13060.5334 5787.3511 86.4881 -31505.0644 99999999.9999 0.0000 0.0000 8496.1892 99999999.9999 303.3544 99999999.9999 99999999.9999 301.5855 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236800 3.34269e+13 -2.73278e+08 1925.78 -4.69634e+13 7.70905e+07 -1764.67 3.72944e+13 3.95e+07 14068.3 GPRESSURE: 236800 3.34269e+13 -2.73278e+08 1978.61 -4.69634e+13 7.70904e+07 -1729.02 3.72944e+13 3.95e+07 14064.5 PRESSAVG: 236800 3.34269e+13 -2.73279e+08 1727.69 -4.69634e+13 7.70919e+07 -1429.24 3.72944e+13 3.94994e+07 14457 GPRESSAVG: 236800 3.34269e+13 -2.73279e+08 1729.89 -4.69634e+13 7.70919e+07 -1429.17 3.72944e+13 3.94994e+07 14451.1 ENERGY: 236800 7165.1408 13109.5828 5772.4293 98.7763 -31477.4715 99999999.9999 0.0000 0.0000 8530.0720 99999999.9999 304.5642 99999999.9999 99999999.9999 303.1910 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236850 3.34269e+13 -2.73278e+08 1594.85 -4.69634e+13 7.70902e+07 -1405 3.72944e+13 3.94987e+07 15779.4 GPRESSURE: 236850 3.34269e+13 -2.73278e+08 1579.46 -4.69634e+13 7.70901e+07 -1393.93 3.72944e+13 3.94987e+07 15862.6 PRESSAVG: 236850 3.34269e+13 -2.73279e+08 2136.99 -4.69634e+13 7.70909e+07 -1141.02 3.72944e+13 3.94991e+07 14068.8 GPRESSAVG: 236850 3.34269e+13 -2.73279e+08 2136.1 -4.69634e+13 7.70909e+07 -1144.44 3.72944e+13 3.94991e+07 14071.2 ENERGY: 236850 7187.9879 13104.4424 5832.7414 86.6089 -31468.4330 99999999.9999 0.0000 0.0000 8417.6690 99999999.9999 300.5509 99999999.9999 99999999.9999 301.9481 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236900 3.34269e+13 -2.73279e+08 1452.48 -4.69634e+13 7.70917e+07 -1086.71 3.72944e+13 3.9499e+07 13864.7 GPRESSURE: 236900 3.34269e+13 -2.73279e+08 1436.07 -4.69634e+13 7.70917e+07 -1024.65 3.72944e+13 3.9499e+07 13796.9 PRESSAVG: 236900 3.34269e+13 -2.73279e+08 1613.03 -4.69634e+13 7.70916e+07 -1113.56 3.72944e+13 3.94991e+07 14134.1 GPRESSAVG: 236900 3.34269e+13 -2.73279e+08 1614.41 -4.69634e+13 7.70915e+07 -1109.33 3.72944e+13 3.94991e+07 14130 ENERGY: 236900 7199.6015 13063.8419 5828.5750 88.3661 -31482.2776 99999999.9999 0.0000 0.0000 8432.4902 99999999.9999 301.0800 99999999.9999 99999999.9999 301.7106 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 236950 3.34269e+13 -2.73279e+08 2136.34 -4.69634e+13 7.70921e+07 -718.025 3.72944e+13 3.95014e+07 14273.4 GPRESSURE: 236950 3.34269e+13 -2.73279e+08 2185.65 -4.69634e+13 7.70922e+07 -711.639 3.72944e+13 3.95013e+07 14252.1 PRESSAVG: 236950 3.34269e+13 -2.73279e+08 1851.2 -4.69634e+13 7.70916e+07 -1087.25 3.72944e+13 3.9499e+07 14583.5 GPRESSAVG: 236950 3.34269e+13 -2.73279e+08 1853.18 -4.69634e+13 7.70916e+07 -1091.05 3.72944e+13 3.9499e+07 14576.8 ENERGY: 236950 7233.5378 13067.1333 5804.3641 95.0777 -31519.2622 99999999.9999 0.0000 0.0000 8383.9555 99999999.9999 299.3471 99999999.9999 99999999.9999 300.3582 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237000 3.34269e+13 -2.73278e+08 1470.48 -4.69634e+13 7.70909e+07 -1395.19 3.72944e+13 3.94986e+07 14782.5 GPRESSURE: 237000 3.34269e+13 -2.73278e+08 1483.67 -4.69634e+13 7.70908e+07 -1388.53 3.72944e+13 3.94986e+07 14836.9 PRESSAVG: 237000 3.34269e+13 -2.73278e+08 1830.45 -4.69634e+13 7.70914e+07 -1213.51 3.72944e+13 3.94997e+07 14112.4 GPRESSAVG: 237000 3.34269e+13 -2.73278e+08 1832.01 -4.69634e+13 7.70914e+07 -1206.72 3.72944e+13 3.94997e+07 14107.6 TIMING: 237000 CPU: 7963.98, 0.0336206/step Wall: 7963.98, 0.0336206/step, 0.130747 hours remaining, 71810 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 237000 7232.9926 13051.5648 5779.1586 100.3206 -31493.0291 99999999.9999 0.0000 0.0000 8441.6785 99999999.9999 301.4081 99999999.9999 99999999.9999 301.5431 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 WRITING COORDINATES TO DCD FILE AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 237050 3.34269e+13 -2.73279e+08 2150.29 -4.69634e+13 7.70911e+07 -1563.63 3.72944e+13 3.94987e+07 14523.8 GPRESSURE: 237050 3.34269e+13 -2.73279e+08 2137.27 -4.69634e+13 7.70911e+07 -1599.65 3.72944e+13 3.94987e+07 14590.6 PRESSAVG: 237050 3.34269e+13 -2.73278e+08 2228.2 -4.69634e+13 7.70911e+07 -1434.55 3.72944e+13 3.94998e+07 14753.1 GPRESSAVG: 237050 3.34269e+13 -2.73278e+08 2223.99 -4.69634e+13 7.70911e+07 -1436.22 3.72944e+13 3.94998e+07 14751.9 ENERGY: 237050 7179.8384 13049.7784 5794.0265 91.1928 -31462.1672 99999999.9999 0.0000 0.0000 8437.4717 99999999.9999 301.2579 99999999.9999 99999999.9999 301.3873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237100 3.34269e+13 -2.7328e+08 1677.72 -4.69634e+13 7.70923e+07 -1411.5 3.72944e+13 3.94989e+07 14621.1 GPRESSURE: 237100 3.34269e+13 -2.7328e+08 1750.77 -4.69634e+13 7.70924e+07 -1441.76 3.72944e+13 3.9499e+07 14561.9 PRESSAVG: 237100 3.34269e+13 -2.73279e+08 1780.23 -4.69634e+13 7.70917e+07 -1269.81 3.72944e+13 3.94992e+07 13891.7 GPRESSAVG: 237100 3.34269e+13 -2.73279e+08 1777.35 -4.69634e+13 7.70917e+07 -1268.65 3.72944e+13 3.94992e+07 13889.3 ENERGY: 237100 7181.7117 13005.5805 5809.5021 93.7086 -31476.2001 99999999.9999 0.0000 0.0000 8472.7802 99999999.9999 302.5186 99999999.9999 99999999.9999 301.5700 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237150 3.34269e+13 -2.73278e+08 1957.39 -4.69634e+13 7.70928e+07 -884.78 3.72944e+13 3.94994e+07 13530.6 GPRESSURE: 237150 3.34269e+13 -2.73278e+08 2045.04 -4.69634e+13 7.70929e+07 -942.92 3.72944e+13 3.94995e+07 13484.1 PRESSAVG: 237150 3.34269e+13 -2.73279e+08 1809.54 -4.69634e+13 7.70917e+07 -1453.13 3.72944e+13 3.94993e+07 14469.2 GPRESSAVG: 237150 3.34269e+13 -2.73279e+08 1814.51 -4.69634e+13 7.70917e+07 -1452.13 3.72944e+13 3.94993e+07 14461.6 ENERGY: 237150 7146.8395 13103.2878 5805.0203 100.5054 -31474.6164 99999999.9999 0.0000 0.0000 8401.7305 99999999.9999 299.9818 99999999.9999 99999999.9999 300.6641 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237200 3.34269e+13 -2.73279e+08 2805.52 -4.69634e+13 7.70916e+07 -1917.31 3.72944e+13 3.94998e+07 14757.2 GPRESSURE: 237200 3.34269e+13 -2.73279e+08 2723.02 -4.69634e+13 7.70917e+07 -1885.37 3.72944e+13 3.94998e+07 14725.6 PRESSAVG: 237200 3.34269e+13 -2.73279e+08 1976.79 -4.69634e+13 7.70917e+07 -1170.93 3.72944e+13 3.94999e+07 13964.8 GPRESSAVG: 237200 3.34269e+13 -2.73279e+08 1973.38 -4.69634e+13 7.70917e+07 -1171.22 3.72944e+13 3.94999e+07 13964.3 ENERGY: 237200 7223.0118 13072.1976 5796.4120 87.3448 -31481.3424 99999999.9999 0.0000 0.0000 8380.8159 99999999.9999 299.2350 99999999.9999 99999999.9999 299.6811 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237250 3.34269e+13 -2.73279e+08 1962.46 -4.69634e+13 7.70915e+07 -1500.86 3.72944e+13 3.94988e+07 14186.3 GPRESSURE: 237250 3.34269e+13 -2.73279e+08 2059.14 -4.69634e+13 7.70915e+07 -1532.92 3.72944e+13 3.94989e+07 14173.4 PRESSAVG: 237250 3.34269e+13 -2.73279e+08 1896.75 -4.69634e+13 7.70917e+07 -1392.47 3.72944e+13 3.94993e+07 14301 GPRESSAVG: 237250 3.34269e+13 -2.73279e+08 1898.47 -4.69634e+13 7.70917e+07 -1389.13 3.72944e+13 3.94993e+07 14298.1 ENERGY: 237250 7202.0234 13028.2326 5798.6024 97.8906 -31468.3540 99999999.9999 0.0000 0.0000 8364.1246 99999999.9999 298.6391 99999999.9999 99999999.9999 299.7020 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237300 3.34269e+13 -2.73278e+08 2672.35 -4.69634e+13 7.7091e+07 -891.495 3.72944e+13 3.94989e+07 13776.3 GPRESSURE: 237300 3.34269e+13 -2.73278e+08 2682.97 -4.69634e+13 7.70911e+07 -871.282 3.72944e+13 3.94989e+07 13741.6 PRESSAVG: 237300 3.34269e+13 -2.73279e+08 1785.38 -4.69634e+13 7.70912e+07 -1248.61 3.72944e+13 3.94996e+07 14175.1 GPRESSAVG: 237300 3.34269e+13 -2.73279e+08 1784.37 -4.69634e+13 7.70912e+07 -1247.62 3.72944e+13 3.94996e+07 14169.4 ENERGY: 237300 7217.4772 12997.2139 5822.3178 88.2651 -31467.2411 99999999.9999 0.0000 0.0000 8416.0153 99999999.9999 300.4918 99999999.9999 99999999.9999 299.7340 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237350 3.34269e+13 -2.73278e+08 1782.17 -4.69634e+13 7.70917e+07 -1687.58 3.72944e+13 3.94987e+07 14492.7 GPRESSURE: 237350 3.34269e+13 -2.73278e+08 1815.18 -4.69634e+13 7.70916e+07 -1622.71 3.72944e+13 3.94987e+07 14578.9 PRESSAVG: 237350 3.34269e+13 -2.73278e+08 2091.98 -4.69634e+13 7.70914e+07 -1409.4 3.72944e+13 3.94992e+07 14203.6 GPRESSAVG: 237350 3.34269e+13 -2.73278e+08 2094.94 -4.69634e+13 7.70914e+07 -1406.75 3.72944e+13 3.94992e+07 14203.3 ENERGY: 237350 7228.0829 13068.4995 5797.2920 83.7958 -31481.5403 99999999.9999 0.0000 0.0000 8378.0735 99999999.9999 299.1371 99999999.9999 99999999.9999 299.6505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237400 3.34269e+13 -2.73279e+08 1319.73 -4.69634e+13 7.70913e+07 -917.92 3.72944e+13 3.95016e+07 13987.4 GPRESSURE: 237400 3.34269e+13 -2.73279e+08 1341.4 -4.69634e+13 7.70914e+07 -870.983 3.72944e+13 3.95015e+07 13963.2 PRESSAVG: 237400 3.34269e+13 -2.73279e+08 1797.61 -4.69634e+13 7.70918e+07 -1337.47 3.72944e+13 3.94991e+07 14175.4 GPRESSAVG: 237400 3.34269e+13 -2.73279e+08 1797.02 -4.69634e+13 7.70918e+07 -1336.97 3.72944e+13 3.94991e+07 14169.3 ENERGY: 237400 7232.9277 12978.0596 5742.5020 88.0302 -31473.7009 99999999.9999 0.0000 0.0000 8395.4440 99999999.9999 299.7573 99999999.9999 99999999.9999 299.2500 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237450 3.34269e+13 -2.73279e+08 2694.36 -4.69634e+13 7.70915e+07 -983.262 3.72944e+13 3.94993e+07 13156.7 GPRESSURE: 237450 3.34269e+13 -2.73279e+08 2713.2 -4.69634e+13 7.70915e+07 -963.989 3.72944e+13 3.94994e+07 13182.1 PRESSAVG: 237450 3.34269e+13 -2.73278e+08 1723.15 -4.69634e+13 7.70911e+07 -1218.25 3.72944e+13 3.94992e+07 14219.2 GPRESSAVG: 237450 3.34269e+13 -2.73278e+08 1726.81 -4.69634e+13 7.70911e+07 -1224.57 3.72944e+13 3.94992e+07 14219.4 ENERGY: 237450 7207.1323 12947.7790 5771.0268 88.9558 -31469.4216 99999999.9999 0.0000 0.0000 8378.9234 99999999.9999 299.1675 99999999.9999 99999999.9999 298.7504 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237500 3.34269e+13 -2.73278e+08 1890.78 -4.69634e+13 7.70917e+07 -1110.14 3.72944e+13 3.94995e+07 15492.8 GPRESSURE: 237500 3.34269e+13 -2.73278e+08 1949.55 -4.69634e+13 7.70917e+07 -1075.79 3.72944e+13 3.94995e+07 15440 PRESSAVG: 237500 3.34269e+13 -2.73278e+08 2117.34 -4.69634e+13 7.70912e+07 -1145.45 3.72944e+13 3.94993e+07 14446.5 GPRESSAVG: 237500 3.34269e+13 -2.73278e+08 2121.21 -4.69634e+13 7.70912e+07 -1142.51 3.72944e+13 3.94993e+07 14442.5 TIMING: 237500 CPU: 7980.85, 0.0337306/step Wall: 7980.85, 0.0337306/step, 0.12649 hours remaining, 71618 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 237500 7194.6542 13066.6411 5778.9525 95.3214 -31482.1739 99999999.9999 0.0000 0.0000 8301.2879 99999999.9999 296.3955 99999999.9999 99999999.9999 298.7684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237550 3.34269e+13 -2.73278e+08 2188.78 -4.69634e+13 7.70922e+07 -1303.07 3.72944e+13 3.94988e+07 13357.1 GPRESSURE: 237550 3.34269e+13 -2.73278e+08 2155.72 -4.69634e+13 7.70922e+07 -1331.84 3.72944e+13 3.94988e+07 13254.7 PRESSAVG: 237550 3.34269e+13 -2.73279e+08 1953.11 -4.69634e+13 7.70915e+07 -1374.45 3.72944e+13 3.94993e+07 14386.8 GPRESSAVG: 237550 3.34269e+13 -2.73279e+08 1950.69 -4.69634e+13 7.70915e+07 -1377.11 3.72944e+13 3.94993e+07 14378.8 ENERGY: 237550 7168.5668 12952.1701 5756.7439 85.8031 -31468.4761 99999999.9999 0.0000 0.0000 8468.7212 99999999.9999 302.3737 99999999.9999 99999999.9999 298.9876 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237600 3.34269e+13 -2.73279e+08 2056.44 -4.69634e+13 7.70922e+07 -879.503 3.72944e+13 3.95006e+07 15210.7 GPRESSURE: 237600 3.34269e+13 -2.73279e+08 2060.05 -4.69634e+13 7.70922e+07 -900.873 3.72944e+13 3.95006e+07 15184 PRESSAVG: 237600 3.34269e+13 -2.73279e+08 1968.66 -4.69634e+13 7.70917e+07 -1058.86 3.72944e+13 3.9499e+07 14180.5 GPRESSAVG: 237600 3.34269e+13 -2.73279e+08 1966.01 -4.69634e+13 7.70917e+07 -1055.51 3.72944e+13 3.9499e+07 14177.4 ENERGY: 237600 7215.3164 13009.5785 5814.5231 105.2914 -31482.4736 99999999.9999 0.0000 0.0000 8362.6382 99999999.9999 298.5860 99999999.9999 99999999.9999 297.9655 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237650 3.34269e+13 -2.73278e+08 1537.58 -4.69634e+13 7.70909e+07 -1279.92 3.72944e+13 3.94997e+07 14228.5 GPRESSURE: 237650 3.34269e+13 -2.73278e+08 1556.69 -4.69634e+13 7.70909e+07 -1271.37 3.72944e+13 3.94996e+07 14211.2 PRESSAVG: 237650 3.34269e+13 -2.73279e+08 1753.51 -4.69634e+13 7.70918e+07 -1215.74 3.72944e+13 3.94997e+07 14195.1 GPRESSAVG: 237650 3.34269e+13 -2.73279e+08 1758.61 -4.69634e+13 7.70918e+07 -1218.88 3.72944e+13 3.94997e+07 14189.5 ENERGY: 237650 7212.7091 13010.1971 5829.0619 88.8185 -31443.0193 99999999.9999 0.0000 0.0000 8338.3715 99999999.9999 297.7196 99999999.9999 99999999.9999 298.3722 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237700 3.34269e+13 -2.73279e+08 1454.28 -4.69634e+13 7.70906e+07 -1080.22 3.72944e+13 3.94992e+07 14308.3 GPRESSURE: 237700 3.34269e+13 -2.73279e+08 1464.58 -4.69634e+13 7.70905e+07 -1034.96 3.72944e+13 3.94993e+07 14393.3 PRESSAVG: 237700 3.34269e+13 -2.73278e+08 1758.08 -4.69634e+13 7.70915e+07 -1344.79 3.72944e+13 3.94988e+07 14610.6 GPRESSAVG: 237700 3.34269e+13 -2.73278e+08 1752.79 -4.69634e+13 7.70915e+07 -1342.69 3.72944e+13 3.94988e+07 14609.4 ENERGY: 237700 7185.5338 13036.0030 5774.5664 90.6013 -31477.7612 99999999.9999 0.0000 0.0000 8405.1537 99999999.9999 300.1040 99999999.9999 99999999.9999 297.8600 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237750 3.34269e+13 -2.73279e+08 1412.74 -4.69634e+13 7.70915e+07 -1144.46 3.72944e+13 3.94998e+07 14165.5 GPRESSURE: 237750 3.34269e+13 -2.73279e+08 1484.78 -4.69634e+13 7.70914e+07 -1124.35 3.72944e+13 3.94999e+07 14237.6 PRESSAVG: 237750 3.34269e+13 -2.73279e+08 2156.03 -4.69634e+13 7.70916e+07 -1115.06 3.72944e+13 3.9499e+07 14479.4 GPRESSAVG: 237750 3.34269e+13 -2.73279e+08 2156.08 -4.69634e+13 7.70916e+07 -1115.08 3.72944e+13 3.9499e+07 14476.6 ENERGY: 237750 7192.6767 13118.5516 5794.3029 103.4452 -31488.5910 99999999.9999 0.0000 0.0000 8255.3498 99999999.9999 294.7553 99999999.9999 99999999.9999 298.8424 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237800 3.34269e+13 -2.73278e+08 2228.28 -4.69634e+13 7.70912e+07 -1319.09 3.72944e+13 3.94994e+07 14323.3 GPRESSURE: 237800 3.34269e+13 -2.73278e+08 2203.44 -4.69634e+13 7.70911e+07 -1309.58 3.72944e+13 3.94994e+07 14373.7 PRESSAVG: 237800 3.34269e+13 -2.73278e+08 1898.96 -4.69634e+13 7.70917e+07 -1369.89 3.72944e+13 3.9499e+07 14469.8 GPRESSAVG: 237800 3.34269e+13 -2.73278e+08 1899.41 -4.69634e+13 7.70917e+07 -1367.3 3.72944e+13 3.9499e+07 14468.6 ENERGY: 237800 7217.9125 12889.2995 5785.3966 103.1034 -31461.1133 99999999.9999 0.0000 0.0000 8492.8355 99999999.9999 303.2347 99999999.9999 99999999.9999 298.1490 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237850 3.34269e+13 -2.73278e+08 2412.83 -4.69634e+13 7.70915e+07 -1681.52 3.72944e+13 3.94988e+07 14835.6 GPRESSURE: 237850 3.34269e+13 -2.73278e+08 2363.08 -4.69634e+13 7.70916e+07 -1662.17 3.72944e+13 3.94988e+07 14830.2 PRESSAVG: 237850 3.34269e+13 -2.73278e+08 2106.6 -4.69634e+13 7.70913e+07 -1418.13 3.72944e+13 3.94994e+07 14057.6 GPRESSAVG: 237850 3.34269e+13 -2.73278e+08 2108.23 -4.69634e+13 7.70913e+07 -1418.91 3.72944e+13 3.94994e+07 14054 ENERGY: 237850 7239.7791 12948.0759 5826.4127 93.7209 -31510.9841 99999999.9999 0.0000 0.0000 8408.2013 99999999.9999 300.2128 99999999.9999 99999999.9999 298.5822 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237900 3.34269e+13 -2.73279e+08 1982.28 -4.69634e+13 7.70927e+07 -1239.48 3.72944e+13 3.95001e+07 13790.5 GPRESSURE: 237900 3.34269e+13 -2.73279e+08 2018.97 -4.69634e+13 7.70927e+07 -1308.04 3.72944e+13 3.95001e+07 13797.3 PRESSAVG: 237900 3.34269e+13 -2.73279e+08 2053.57 -4.69634e+13 7.70916e+07 -1370.45 3.72944e+13 3.95003e+07 14306.7 GPRESSAVG: 237900 3.34269e+13 -2.73279e+08 2047.79 -4.69634e+13 7.70916e+07 -1370.69 3.72944e+13 3.95003e+07 14303.8 ENERGY: 237900 7244.9067 12979.6898 5801.4783 88.4255 -31507.9150 99999999.9999 0.0000 0.0000 8396.7556 99999999.9999 299.8041 99999999.9999 99999999.9999 299.9501 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 237950 3.34269e+13 -2.73279e+08 1269.25 -4.69634e+13 7.70918e+07 -1191.65 3.72944e+13 3.94987e+07 14869.7 GPRESSURE: 237950 3.34269e+13 -2.73279e+08 1273.5 -4.69634e+13 7.70918e+07 -1201.91 3.72944e+13 3.94987e+07 14840.7 PRESSAVG: 237950 3.34269e+13 -2.73279e+08 2011.51 -4.69634e+13 7.70917e+07 -997.624 3.72944e+13 3.94995e+07 14212.1 GPRESSAVG: 237950 3.34269e+13 -2.73279e+08 2016.72 -4.69634e+13 7.70916e+07 -998.166 3.72944e+13 3.94995e+07 14204.6 ENERGY: 237950 7170.4934 13057.0811 5760.3090 84.7029 -31492.1022 99999999.9999 0.0000 0.0000 8409.4627 99999999.9999 300.2579 99999999.9999 99999999.9999 299.3814 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 238000 3.34269e+13 -2.73279e+08 2159.84 -4.69634e+13 7.70917e+07 -1471.86 3.72944e+13 3.94991e+07 13808.4 GPRESSURE: 238000 3.34269e+13 -2.73279e+08 2121.92 -4.69634e+13 7.70917e+07 -1459.82 3.72944e+13 3.9499e+07 13850.8 PRESSAVG: 238000 3.34269e+13 -2.73278e+08 1926.1 -4.69634e+13 7.70916e+07 -1156.57 3.72944e+13 3.94992e+07 14423.4 GPRESSAVG: 238000 3.34269e+13 -2.73278e+08 1923.31 -4.69634e+13 7.70916e+07 -1154.26 3.72944e+13 3.94992e+07 14426.4 TIMING: 238000 CPU: 7997.59, 0.0334883/step Wall: 7997.59, 0.0334883/step, 0.12093 hours remaining, 71787 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 238000 7217.3220 12911.4666 5771.1202 100.1087 -31452.6568 99999999.9999 0.0000 0.0000 8342.5873 99999999.9999 297.8701 99999999.9999 99999999.9999 297.8948 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 PRESSURE: 238050 3.34269e+13 -2.73278e+08 2493.44 -4.69634e+13 7.70913e+07 -1525.31 3.72944e+13 3.94985e+07 15458.6 GPRESSURE: 238050 3.34269e+13 -2.73278e+08 2487.35 -4.69634e+13 7.70913e+07 -1559.86 3.72944e+13 3.94984e+07 15428.2 PRESSAVG: 238050 3.34269e+13 -2.73279e+08 1941.26 -4.69634e+13 7.70915e+07 -1592.06 3.72944e+13 3.94993e+07 14402.4 GPRESSAVG: 238050 3.34269e+13 -2.73279e+08 1940.98 -4.69634e+13 7.70915e+07 -1593.8 3.72944e+13 3.94993e+07 14395.8 ENERGY: 238050 7188.1961 12888.3390 5781.2106 101.9289 -31477.1799 99999999.9999 0.0000 0.0000 8389.1561 99999999.9999 299.5328 99999999.9999 99999999.9999 297.7684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238100 3.34269e+13 -2.73279e+08 1625.3 -4.69634e+13 7.7091e+07 -1026.46 3.72944e+13 3.94989e+07 13143.3 GPRESSURE: 238100 3.34269e+13 -2.73279e+08 1599.97 -4.69634e+13 7.7091e+07 -1031.34 3.72944e+13 3.94989e+07 13143.2 PRESSAVG: 238100 3.34269e+13 -2.73278e+08 1902.86 -4.69634e+13 7.70916e+07 -1417.09 3.72944e+13 3.94989e+07 14100.5 GPRESSAVG: 238100 3.34269e+13 -2.73278e+08 1907.43 -4.69634e+13 7.70916e+07 -1420.62 3.72944e+13 3.94989e+07 14096.3 ENERGY: 238100 7128.2092 12942.3339 5767.3281 94.8232 -31463.9356 99999999.9999 0.0000 0.0000 8337.4568 99999999.9999 297.6869 99999999.9999 99999999.9999 297.4868 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238150 3.34269e+13 -2.73279e+08 2003.25 -4.69634e+13 7.70924e+07 -1302.7 3.72944e+13 3.9499e+07 15015.1 GPRESSURE: 238150 3.34269e+13 -2.73279e+08 1992.03 -4.69634e+13 7.70924e+07 -1383.53 3.72944e+13 3.9499e+07 15076.2 PRESSAVG: 238150 3.34269e+13 -2.73278e+08 1748.56 -4.69634e+13 7.70915e+07 -1135.37 3.72944e+13 3.94989e+07 14034.5 GPRESSAVG: 238150 3.34269e+13 -2.73278e+08 1743.32 -4.69634e+13 7.70915e+07 -1133.82 3.72944e+13 3.94989e+07 14031.4 ENERGY: 238150 7184.8023 12974.6585 5760.8401 85.2458 -31495.9391 99999999.9999 0.0000 0.0000 8372.8715 99999999.9999 298.9514 99999999.9999 99999999.9999 296.7787 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238200 3.34269e+13 -2.7328e+08 2246.99 -4.69634e+13 7.70925e+07 -1411.94 3.72944e+13 3.95002e+07 14863.2 GPRESSURE: 238200 3.34269e+13 -2.7328e+08 2186.57 -4.69634e+13 7.70925e+07 -1417.61 3.72944e+13 3.95001e+07 14849.1 PRESSAVG: 238200 3.34269e+13 -2.73279e+08 2026.22 -4.69634e+13 7.70917e+07 -1303.3 3.72944e+13 3.94992e+07 14550.2 GPRESSAVG: 238200 3.34269e+13 -2.73279e+08 2027.25 -4.69634e+13 7.70917e+07 -1307.73 3.72944e+13 3.94992e+07 14545.4 ENERGY: 238200 7134.2840 13046.3502 5764.3750 92.9575 -31474.2575 99999999.9999 0.0000 0.0000 8347.5358 99999999.9999 298.0468 99999999.9999 99999999.9999 296.4333 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238250 3.34269e+13 -2.73278e+08 1953.46 -4.69634e+13 7.70912e+07 -1748.99 3.72944e+13 3.95008e+07 14104.9 GPRESSURE: 238250 3.34269e+13 -2.73278e+08 1916.1 -4.69634e+13 7.70912e+07 -1650.22 3.72944e+13 3.95008e+07 14096.5 PRESSAVG: 238250 3.34269e+13 -2.73278e+08 1887.77 -4.69634e+13 7.70916e+07 -1088.31 3.72944e+13 3.94999e+07 14255.1 GPRESSAVG: 238250 3.34269e+13 -2.73278e+08 1886.83 -4.69634e+13 7.70916e+07 -1084.82 3.72944e+13 3.94999e+07 14253.8 ENERGY: 238250 7143.9966 13030.3157 5767.3381 92.4302 -31477.7194 99999999.9999 0.0000 0.0000 8350.8912 99999999.9999 298.1666 99999999.9999 99999999.9999 296.8176 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238300 3.34269e+13 -2.73279e+08 1904.66 -4.69634e+13 7.70919e+07 -1184.61 3.72944e+13 3.94993e+07 13280.4 GPRESSURE: 238300 3.34269e+13 -2.73279e+08 1892.02 -4.69634e+13 7.70919e+07 -1155.96 3.72944e+13 3.94992e+07 13274.1 PRESSAVG: 238300 3.34269e+13 -2.73279e+08 1798.56 -4.69634e+13 7.70917e+07 -1135.04 3.72944e+13 3.94994e+07 14665.6 GPRESSAVG: 238300 3.34269e+13 -2.73279e+08 1797.76 -4.69634e+13 7.70917e+07 -1134.94 3.72944e+13 3.94994e+07 14662.9 ENERGY: 238300 7196.8740 12971.2875 5738.3067 96.8488 -31508.7233 99999999.9999 0.0000 0.0000 8453.6198 99999999.9999 301.8345 99999999.9999 99999999.9999 298.3820 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238350 3.34269e+13 -2.73278e+08 1939.76 -4.69634e+13 7.70915e+07 -1404.09 3.72944e+13 3.95006e+07 13797.1 GPRESSURE: 238350 3.34269e+13 -2.73278e+08 1932.97 -4.69634e+13 7.70915e+07 -1312.76 3.72944e+13 3.95005e+07 13813.5 PRESSAVG: 238350 3.34269e+13 -2.73279e+08 1807.49 -4.69634e+13 7.70914e+07 -1074.49 3.72944e+13 3.94991e+07 14023.7 GPRESSAVG: 238350 3.34269e+13 -2.73279e+08 1809.51 -4.69634e+13 7.70913e+07 -1071.18 3.72944e+13 3.94991e+07 14020.3 ENERGY: 238350 7210.1082 12920.6835 5791.3342 100.0537 -31470.1108 99999999.9999 0.0000 0.0000 8386.1881 99999999.9999 299.4268 99999999.9999 99999999.9999 299.2081 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238400 3.34269e+13 -2.73279e+08 1526.38 -4.69634e+13 7.70921e+07 -1479.68 3.72944e+13 3.94985e+07 15988.3 GPRESSURE: 238400 3.34269e+13 -2.73279e+08 1515.71 -4.69634e+13 7.70921e+07 -1530.09 3.72944e+13 3.94985e+07 16000.1 PRESSAVG: 238400 3.34269e+13 -2.73278e+08 2307.94 -4.69634e+13 7.70916e+07 -1231.67 3.72944e+13 3.94992e+07 14248.8 GPRESSAVG: 238400 3.34269e+13 -2.73278e+08 2308.97 -4.69634e+13 7.70916e+07 -1232.1 3.72944e+13 3.94992e+07 14245.7 ENERGY: 238400 7172.0131 13074.3367 5781.5515 89.4435 -31481.0219 99999999.9999 0.0000 0.0000 8432.7662 99999999.9999 301.0899 99999999.9999 99999999.9999 298.5614 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238450 3.34269e+13 -2.73278e+08 1530.16 -4.69634e+13 7.70918e+07 -1590.41 3.72944e+13 3.94989e+07 14457.1 GPRESSURE: 238450 3.34269e+13 -2.73277e+08 1541.71 -4.69634e+13 7.70917e+07 -1638.23 3.72944e+13 3.94989e+07 14462.8 PRESSAVG: 238450 3.34269e+13 -2.73278e+08 1809.99 -4.69634e+13 7.70916e+07 -1360.71 3.72944e+13 3.9499e+07 14241.1 GPRESSAVG: 238450 3.34269e+13 -2.73278e+08 1811.87 -4.69634e+13 7.70916e+07 -1362.79 3.72944e+13 3.9499e+07 14242.8 ENERGY: 238450 7198.8122 13064.6699 5758.5482 91.6915 -31486.3688 99999999.9999 0.0000 0.0000 8321.4722 99999999.9999 297.1162 99999999.9999 99999999.9999 299.0818 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238500 3.34269e+13 -2.73278e+08 2463.09 -4.69634e+13 7.70921e+07 -1018.09 3.72944e+13 3.94977e+07 14308.6 GPRESSURE: 238500 3.34269e+13 -2.73278e+08 2474.44 -4.69634e+13 7.70921e+07 -1063.11 3.72944e+13 3.94977e+07 14298.2 PRESSAVG: 238500 3.34269e+13 -2.73278e+08 1914.18 -4.69634e+13 7.70914e+07 -1649.71 3.72944e+13 3.94994e+07 14459.7 GPRESSAVG: 238500 3.34269e+13 -2.73278e+08 1915.77 -4.69634e+13 7.70913e+07 -1652.28 3.72944e+13 3.94994e+07 14453.8 TIMING: 238500 CPU: 8014.39, 0.0335979/step Wall: 8014.39, 0.0335979/step, 0.116659 hours remaining, 71726 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 238500 7203.2102 13012.2584 5792.0631 92.7720 -31473.2973 99999999.9999 0.0000 0.0000 8385.4644 99999999.9999 299.4010 99999999.9999 99999999.9999 299.0475 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238550 3.34269e+13 -2.73278e+08 1699.6 -4.69634e+13 7.7092e+07 -1553.29 3.72944e+13 3.94991e+07 14254.9 GPRESSURE: 238550 3.34269e+13 -2.73279e+08 1736.13 -4.69634e+13 7.7092e+07 -1560.55 3.72944e+13 3.94991e+07 14325.1 PRESSAVG: 238550 3.34269e+13 -2.73279e+08 1977.5 -4.69634e+13 7.70914e+07 -1192.53 3.72944e+13 3.94993e+07 14151.1 GPRESSAVG: 238550 3.34269e+13 -2.73279e+08 1975.12 -4.69634e+13 7.70914e+07 -1191.46 3.72944e+13 3.94993e+07 14149.3 ENERGY: 238550 7162.6949 12996.2281 5784.4461 93.5835 -31491.2484 99999999.9999 0.0000 0.0000 8374.0620 99999999.9999 298.9939 99999999.9999 99999999.9999 297.5847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238600 3.34269e+13 -2.73278e+08 2728.27 -4.69634e+13 7.70916e+07 -973.604 3.72944e+13 3.94996e+07 14754 GPRESSURE: 238600 3.34269e+13 -2.73278e+08 2668.54 -4.69634e+13 7.70916e+07 -957.176 3.72944e+13 3.94995e+07 14720.8 PRESSAVG: 238600 3.34269e+13 -2.73278e+08 1789.05 -4.69634e+13 7.70913e+07 -1265.83 3.72944e+13 3.94991e+07 14174.6 GPRESSAVG: 238600 3.34269e+13 -2.73278e+08 1788.11 -4.69634e+13 7.70913e+07 -1263.37 3.72944e+13 3.94991e+07 14172.5 ENERGY: 238600 7157.8461 12995.3770 5785.9835 79.6655 -31479.3422 99999999.9999 0.0000 0.0000 8397.5850 99999999.9999 299.8338 99999999.9999 99999999.9999 299.0396 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238650 3.34269e+13 -2.73279e+08 1936.87 -4.69634e+13 7.70918e+07 -1224.68 3.72944e+13 3.94987e+07 14053 GPRESSURE: 238650 3.34269e+13 -2.73279e+08 1917.02 -4.69634e+13 7.70918e+07 -1261.09 3.72944e+13 3.94987e+07 14064.7 PRESSAVG: 238650 3.34269e+13 -2.73279e+08 1834 -4.69634e+13 7.70914e+07 -1112.64 3.72944e+13 3.94992e+07 14147.8 GPRESSAVG: 238650 3.34269e+13 -2.73279e+08 1833.28 -4.69634e+13 7.70914e+07 -1114.31 3.72944e+13 3.94992e+07 14140.1 ENERGY: 238650 7221.5298 13037.1067 5811.0501 94.5982 -31483.0010 99999999.9999 0.0000 0.0000 8262.1789 99999999.9999 294.9991 99999999.9999 99999999.9999 298.1365 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238700 3.34269e+13 -2.73279e+08 1919.71 -4.69634e+13 7.70912e+07 -1472.15 3.72944e+13 3.95008e+07 14247.1 GPRESSURE: 238700 3.34269e+13 -2.73279e+08 1823.28 -4.69634e+13 7.70911e+07 -1414.58 3.72944e+13 3.95008e+07 14293.6 PRESSAVG: 238700 3.34269e+13 -2.73279e+08 1844.05 -4.69634e+13 7.70914e+07 -1287.03 3.72944e+13 3.94997e+07 14540.1 GPRESSAVG: 238700 3.34269e+13 -2.73279e+08 1847.11 -4.69634e+13 7.70914e+07 -1294.42 3.72944e+13 3.94997e+07 14538.5 ENERGY: 238700 7189.2661 13043.1396 5808.3170 99.4285 -31488.2201 99999999.9999 0.0000 0.0000 8353.5186 99999999.9999 298.2604 99999999.9999 99999999.9999 298.1950 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238750 3.34269e+13 -2.73279e+08 2595.12 -4.69634e+13 7.70918e+07 -866.734 3.72944e+13 3.94995e+07 14012.1 GPRESSURE: 238750 3.34269e+13 -2.73278e+08 2561.84 -4.69634e+13 7.70918e+07 -708.235 3.72944e+13 3.94995e+07 14051.6 PRESSAVG: 238750 3.34269e+13 -2.73279e+08 1908.93 -4.69634e+13 7.70917e+07 -1233.22 3.72944e+13 3.94996e+07 14117.2 GPRESSAVG: 238750 3.34269e+13 -2.73279e+08 1905.64 -4.69634e+13 7.70917e+07 -1225.94 3.72944e+13 3.94996e+07 14116.6 ENERGY: 238750 7200.1918 13024.0578 5773.2177 94.1614 -31516.9662 99999999.9999 0.0000 0.0000 8435.2151 99999999.9999 301.1773 99999999.9999 99999999.9999 300.0046 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238800 3.34269e+13 -2.73278e+08 2818.71 -4.69634e+13 7.70915e+07 -1229.89 3.72944e+13 3.95007e+07 13857.1 GPRESSURE: 238800 3.34269e+13 -2.73278e+08 2891.2 -4.69634e+13 7.70916e+07 -1238.13 3.72944e+13 3.95005e+07 13838.2 PRESSAVG: 238800 3.34269e+13 -2.73279e+08 2054.11 -4.69634e+13 7.70916e+07 -1229.14 3.72944e+13 3.94996e+07 14046.9 GPRESSAVG: 238800 3.34269e+13 -2.73279e+08 2061.69 -4.69634e+13 7.70916e+07 -1229.27 3.72944e+13 3.94996e+07 14040.1 ENERGY: 238800 7191.0463 13024.5092 5758.9778 95.7261 -31458.1382 99999999.9999 0.0000 0.0000 8405.8840 99999999.9999 300.1301 99999999.9999 99999999.9999 300.3943 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238850 3.34269e+13 -2.73279e+08 2249.46 -4.69634e+13 7.70917e+07 -922.699 3.72944e+13 3.94972e+07 14690.5 GPRESSURE: 238850 3.34269e+13 -2.73279e+08 2280.22 -4.69634e+13 7.70917e+07 -927.304 3.72944e+13 3.94971e+07 14700.2 PRESSAVG: 238850 3.34269e+13 -2.73278e+08 2028.31 -4.69634e+13 7.70919e+07 -1138.08 3.72944e+13 3.94992e+07 14134.4 GPRESSAVG: 238850 3.34269e+13 -2.73278e+08 2026.76 -4.69634e+13 7.70919e+07 -1143.67 3.72944e+13 3.94992e+07 14129.3 ENERGY: 238850 7170.9137 13002.6174 5746.0963 96.0501 -31475.4260 99999999.9999 0.0000 0.0000 8430.6923 99999999.9999 301.0158 99999999.9999 99999999.9999 299.9857 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238900 3.34269e+13 -2.73278e+08 1720.95 -4.69634e+13 7.70913e+07 -1131.99 3.72944e+13 3.9498e+07 14955.5 GPRESSURE: 238900 3.34269e+13 -2.73278e+08 1741.15 -4.69634e+13 7.70912e+07 -1090.26 3.72944e+13 3.94979e+07 14904.2 PRESSAVG: 238900 3.34269e+13 -2.73279e+08 1697.75 -4.69634e+13 7.70914e+07 -1181.84 3.72944e+13 3.94992e+07 14228.1 GPRESSAVG: 238900 3.34269e+13 -2.73279e+08 1692.03 -4.69634e+13 7.70914e+07 -1176.24 3.72944e+13 3.94992e+07 14224.2 ENERGY: 238900 7220.1417 13067.8841 5802.9989 97.4242 -31530.1512 99999999.9999 0.0000 0.0000 8493.8159 99999999.9999 303.2697 99999999.9999 99999999.9999 301.1312 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 238950 3.34269e+13 -2.73279e+08 2708.93 -4.69634e+13 7.70917e+07 -1327.32 3.72944e+13 3.94975e+07 13973.2 GPRESSURE: 238950 3.34269e+13 -2.73279e+08 2816.47 -4.69634e+13 7.70917e+07 -1306.5 3.72944e+13 3.94975e+07 13929.4 PRESSAVG: 238950 3.34269e+13 -2.73279e+08 1840.56 -4.69634e+13 7.70915e+07 -1449.12 3.72944e+13 3.94991e+07 14310.9 GPRESSAVG: 238950 3.34269e+13 -2.73279e+08 1844.49 -4.69634e+13 7.70915e+07 -1452.39 3.72944e+13 3.94991e+07 14305.7 ENERGY: 238950 7156.4809 13085.4812 5797.8344 97.5620 -31489.4860 99999999.9999 0.0000 0.0000 8454.5004 99999999.9999 301.8659 99999999.9999 99999999.9999 301.4109 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239000 3.34269e+13 -2.73278e+08 1815.07 -4.69634e+13 7.70922e+07 -956.39 3.72944e+13 3.94983e+07 15279.5 GPRESSURE: 239000 3.34269e+13 -2.73278e+08 1781.67 -4.69634e+13 7.70922e+07 -973.667 3.72944e+13 3.94983e+07 15339 PRESSAVG: 239000 3.34269e+13 -2.73278e+08 2332.46 -4.69634e+13 7.70918e+07 -1208.23 3.72944e+13 3.94994e+07 14592.9 GPRESSAVG: 239000 3.34269e+13 -2.73278e+08 2333.49 -4.69634e+13 7.70918e+07 -1203.45 3.72944e+13 3.94994e+07 14591.9 TIMING: 239000 CPU: 8031.19, 0.0335889/step Wall: 8031.19, 0.0335889/step, 0.111963 hours remaining, 71840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 239000 7152.3107 13110.3530 5806.7537 99.1535 -31519.4066 99999999.9999 0.0000 0.0000 8431.6408 99999999.9999 301.0497 99999999.9999 99999999.9999 301.1568 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING COORDINATES TO DCD FILE AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239050 3.34269e+13 -2.73279e+08 2198.98 -4.69634e+13 7.7092e+07 -1386.31 3.72944e+13 3.95002e+07 15046.1 GPRESSURE: 239050 3.34269e+13 -2.73279e+08 2238.34 -4.69634e+13 7.7092e+07 -1458.71 3.72944e+13 3.95002e+07 15021.1 PRESSAVG: 239050 3.34269e+13 -2.73279e+08 1815.45 -4.69634e+13 7.70915e+07 -1134.12 3.72944e+13 3.94992e+07 14298 GPRESSAVG: 239050 3.34269e+13 -2.73279e+08 1809.19 -4.69634e+13 7.70915e+07 -1138.25 3.72944e+13 3.94992e+07 14295.9 ENERGY: 239050 7252.1296 13102.4865 5752.1044 92.4278 -31484.1180 99999999.9999 0.0000 0.0000 8500.7086 99999999.9999 303.5158 99999999.9999 99999999.9999 301.6819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239100 3.34269e+13 -2.73279e+08 1555.79 -4.69634e+13 7.70916e+07 -2215.72 3.72944e+13 3.94986e+07 14733.9 GPRESSURE: 239100 3.34269e+13 -2.73279e+08 1542.85 -4.69634e+13 7.70916e+07 -2177.88 3.72944e+13 3.94986e+07 14726.4 PRESSAVG: 239100 3.34269e+13 -2.73279e+08 1744.1 -4.69634e+13 7.70913e+07 -1288.6 3.72944e+13 3.9499e+07 14575 GPRESSAVG: 239100 3.34269e+13 -2.73279e+08 1748.6 -4.69634e+13 7.70913e+07 -1286.17 3.72944e+13 3.9499e+07 14568.8 ENERGY: 239100 7294.0395 13098.3755 5746.4271 91.1351 -31490.4647 99999999.9999 0.0000 0.0000 8427.7832 99999999.9999 300.9120 99999999.9999 99999999.9999 302.7728 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239150 3.34269e+13 -2.73279e+08 1423.76 -4.69634e+13 7.70912e+07 -729.459 3.72944e+13 3.94993e+07 14546.9 GPRESSURE: 239150 3.34269e+13 -2.73279e+08 1451 -4.69634e+13 7.70912e+07 -735.342 3.72944e+13 3.94994e+07 14575.9 PRESSAVG: 239150 3.34269e+13 -2.73279e+08 1748.21 -4.69634e+13 7.70918e+07 -1300.67 3.72944e+13 3.94995e+07 14203 GPRESSAVG: 239150 3.34269e+13 -2.73279e+08 1744.9 -4.69634e+13 7.70918e+07 -1299.77 3.72944e+13 3.94995e+07 14203 ENERGY: 239150 7231.4777 13137.0967 5760.5213 95.0513 -31480.4427 99999999.9999 0.0000 0.0000 8408.4941 99999999.9999 300.2233 99999999.9999 99999999.9999 302.4189 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239200 3.34269e+13 -2.73279e+08 2123.77 -4.69634e+13 7.7092e+07 -1781.68 3.72944e+13 3.94995e+07 15087.1 GPRESSURE: 239200 3.34269e+13 -2.73279e+08 2136.44 -4.69634e+13 7.70921e+07 -1798.97 3.72944e+13 3.94994e+07 15108.7 PRESSAVG: 239200 3.34269e+13 -2.73278e+08 1920.43 -4.69634e+13 7.70916e+07 -1458.63 3.72944e+13 3.94994e+07 14271.4 GPRESSAVG: 239200 3.34269e+13 -2.73278e+08 1916.92 -4.69634e+13 7.70916e+07 -1465.51 3.72944e+13 3.94994e+07 14264.8 ENERGY: 239200 7183.5098 13025.7055 5797.0110 85.9051 -31477.4205 99999999.9999 0.0000 0.0000 8463.4902 99999999.9999 302.1869 99999999.9999 99999999.9999 300.5693 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239250 3.34269e+13 -2.73279e+08 1826.02 -4.69634e+13 7.70922e+07 -1820.57 3.72944e+13 3.94997e+07 14132.5 GPRESSURE: 239250 3.34269e+13 -2.73279e+08 1764.21 -4.69634e+13 7.70922e+07 -1789.67 3.72944e+13 3.94997e+07 14109.5 PRESSAVG: 239250 3.34269e+13 -2.73279e+08 1726.29 -4.69634e+13 7.70918e+07 -1452.2 3.72944e+13 3.94996e+07 14524.5 GPRESSAVG: 239250 3.34269e+13 -2.73279e+08 1727.01 -4.69634e+13 7.70918e+07 -1450.3 3.72944e+13 3.94996e+07 14523.1 ENERGY: 239250 7190.3503 13072.1012 5745.8366 78.4703 -31449.9827 99999999.9999 0.0000 0.0000 8381.9864 99999999.9999 299.2768 99999999.9999 99999999.9999 301.0031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239300 3.34269e+13 -2.73278e+08 2176.63 -4.69634e+13 7.70917e+07 -1545.17 3.72944e+13 3.94988e+07 14015.7 GPRESSURE: 239300 3.34269e+13 -2.73278e+08 2174.26 -4.69634e+13 7.70918e+07 -1491 3.72944e+13 3.94988e+07 13986.1 PRESSAVG: 239300 3.34269e+13 -2.73278e+08 1951.81 -4.69634e+13 7.70913e+07 -1650.38 3.72944e+13 3.94992e+07 14398.4 GPRESSAVG: 239300 3.34269e+13 -2.73278e+08 1949.44 -4.69634e+13 7.70913e+07 -1644.5 3.72944e+13 3.94992e+07 14390.7 ENERGY: 239300 7259.0070 12982.7362 5795.8391 84.7395 -31473.6882 99999999.9999 0.0000 0.0000 8419.4250 99999999.9999 300.6136 99999999.9999 99999999.9999 300.8343 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239350 3.34269e+13 -2.73279e+08 1475.33 -4.69634e+13 7.70918e+07 -565.797 3.72944e+13 3.94999e+07 14589.6 GPRESSURE: 239350 3.34269e+13 -2.73279e+08 1520.04 -4.69634e+13 7.70918e+07 -610.001 3.72944e+13 3.94998e+07 14596.1 PRESSAVG: 239350 3.34269e+13 -2.73278e+08 2090.31 -4.69634e+13 7.70918e+07 -1101.6 3.72944e+13 3.94998e+07 14493.4 GPRESSAVG: 239350 3.34269e+13 -2.73278e+08 2092.99 -4.69634e+13 7.70918e+07 -1106.53 3.72944e+13 3.94998e+07 14491 ENERGY: 239350 7243.7924 13118.2904 5730.2565 90.4492 -31487.9253 99999999.9999 0.0000 0.0000 8379.6823 99999999.9999 299.1945 99999999.9999 99999999.9999 299.8550 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239400 3.34269e+13 -2.73278e+08 1992.76 -4.69634e+13 7.70907e+07 -683.168 3.72944e+13 3.94981e+07 14852.2 GPRESSURE: 239400 3.34269e+13 -2.73278e+08 2007.82 -4.69634e+13 7.70906e+07 -732.267 3.72944e+13 3.94982e+07 14886.9 PRESSAVG: 239400 3.34269e+13 -2.73279e+08 1726.49 -4.69634e+13 7.70917e+07 -1092.72 3.72944e+13 3.94993e+07 14070.9 GPRESSAVG: 239400 3.34269e+13 -2.73279e+08 1729.81 -4.69634e+13 7.70917e+07 -1093.34 3.72944e+13 3.94993e+07 14064.7 ENERGY: 239400 7218.4569 13000.4609 5747.6817 103.9603 -31457.6070 99999999.9999 0.0000 0.0000 8403.8477 99999999.9999 300.0574 99999999.9999 99999999.9999 301.2400 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239450 3.34269e+13 -2.73278e+08 2360.56 -4.69634e+13 7.70912e+07 -1041.72 3.72944e+13 3.94998e+07 12920.9 GPRESSURE: 239450 3.34269e+13 -2.73278e+08 2315.68 -4.69634e+13 7.70912e+07 -1028.54 3.72944e+13 3.94997e+07 12940.7 PRESSAVG: 239450 3.34269e+13 -2.73279e+08 2020.88 -4.69634e+13 7.70916e+07 -1408.41 3.72944e+13 3.94992e+07 14319.9 GPRESSAVG: 239450 3.34269e+13 -2.73279e+08 2019.54 -4.69634e+13 7.70916e+07 -1407.59 3.72944e+13 3.94992e+07 14319.4 ENERGY: 239450 7176.9696 13042.7574 5748.2548 90.3447 -31468.0653 99999999.9999 0.0000 0.0000 8408.4847 99999999.9999 300.2229 99999999.9999 99999999.9999 299.0115 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239500 3.34269e+13 -2.73278e+08 1530.82 -4.69634e+13 7.70908e+07 -1776.84 3.72944e+13 3.94986e+07 13316.5 GPRESSURE: 239500 3.34269e+13 -2.73278e+08 1498.62 -4.69634e+13 7.70908e+07 -1787.41 3.72944e+13 3.94987e+07 13410.8 PRESSAVG: 239500 3.34269e+13 -2.73279e+08 1517.78 -4.69634e+13 7.70914e+07 -1455.61 3.72944e+13 3.95e+07 14030.9 GPRESSAVG: 239500 3.34269e+13 -2.73279e+08 1512.08 -4.69634e+13 7.70913e+07 -1460.67 3.72944e+13 3.95e+07 14031.2 TIMING: 239500 CPU: 8048.06, 0.0337398/step Wall: 8048.06, 0.0337398/step, 0.10778 hours remaining, 71741 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 239500 7201.5569 13065.2193 5778.9464 103.8827 -31477.6675 99999999.9999 0.0000 0.0000 8364.5222 99999999.9999 298.6533 99999999.9999 99999999.9999 299.9737 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239550 3.34269e+13 -2.73279e+08 2512.21 -4.69634e+13 7.70908e+07 -866.199 3.72944e+13 3.9499e+07 14822.8 GPRESSURE: 239550 3.34269e+13 -2.73279e+08 2549.94 -4.69634e+13 7.70908e+07 -867.658 3.72944e+13 3.94989e+07 14787.5 PRESSAVG: 239550 3.34269e+13 -2.73278e+08 1929.06 -4.69634e+13 7.70915e+07 -1326.01 3.72944e+13 3.94992e+07 14615.7 GPRESSAVG: 239550 3.34269e+13 -2.73278e+08 1932.11 -4.69634e+13 7.70915e+07 -1324.9 3.72944e+13 3.94992e+07 14608.2 ENERGY: 239550 7227.2701 13014.3388 5793.8528 92.6865 -31470.0876 99999999.9999 0.0000 0.0000 8433.8738 99999999.9999 301.1294 99999999.9999 99999999.9999 299.7118 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239600 3.34269e+13 -2.73279e+08 1720.28 -4.69634e+13 7.70927e+07 -847.12 3.72944e+13 3.94988e+07 13918.6 GPRESSURE: 239600 3.34269e+13 -2.73279e+08 1659.05 -4.69634e+13 7.70927e+07 -775.23 3.72944e+13 3.94988e+07 13949.1 PRESSAVG: 239600 3.34269e+13 -2.73279e+08 1950.82 -4.69634e+13 7.70916e+07 -1237.23 3.72944e+13 3.94994e+07 14172.4 GPRESSAVG: 239600 3.34269e+13 -2.73279e+08 1950.42 -4.69634e+13 7.70916e+07 -1239.24 3.72944e+13 3.94994e+07 14169.9 ENERGY: 239600 7154.8139 13011.9140 5807.3106 97.3637 -31461.5425 99999999.9999 0.0000 0.0000 8336.2317 99999999.9999 297.6432 99999999.9999 99999999.9999 299.4406 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239650 3.34269e+13 -2.73279e+08 2150.62 -4.69634e+13 7.70913e+07 -1331.72 3.72944e+13 3.94997e+07 14504.5 GPRESSURE: 239650 3.34269e+13 -2.73279e+08 2145.86 -4.69634e+13 7.70913e+07 -1328.83 3.72944e+13 3.94996e+07 14439.1 PRESSAVG: 239650 3.34269e+13 -2.73278e+08 2104.57 -4.69634e+13 7.70917e+07 -1197.16 3.72944e+13 3.9499e+07 14297.3 GPRESSAVG: 239650 3.34269e+13 -2.73278e+08 2106.56 -4.69634e+13 7.70917e+07 -1194.18 3.72944e+13 3.9499e+07 14292.8 ENERGY: 239650 7182.1385 13099.2697 5780.6414 91.7738 -31485.3588 99999999.9999 0.0000 0.0000 8360.7929 99999999.9999 298.5201 99999999.9999 99999999.9999 298.3797 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239700 3.34269e+13 -2.73278e+08 1954.89 -4.69634e+13 7.70912e+07 -1475.05 3.72944e+13 3.94969e+07 14681.1 GPRESSURE: 239700 3.34269e+13 -2.73278e+08 1990.22 -4.69634e+13 7.70913e+07 -1386.62 3.72944e+13 3.94969e+07 14715.5 PRESSAVG: 239700 3.34269e+13 -2.73279e+08 1993.74 -4.69634e+13 7.70916e+07 -1110.09 3.72944e+13 3.94993e+07 14284.1 GPRESSAVG: 239700 3.34269e+13 -2.73279e+08 1994.45 -4.69634e+13 7.70916e+07 -1108.57 3.72944e+13 3.94993e+07 14280.3 ENERGY: 239700 7239.2352 13048.5459 5792.3314 101.8658 -31460.8515 99999999.9999 0.0000 0.0000 8340.6438 99999999.9999 297.8007 99999999.9999 99999999.9999 299.6352 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239750 3.34269e+13 -2.73279e+08 2324.52 -4.69634e+13 7.70918e+07 -1342.48 3.72944e+13 3.94991e+07 14297.1 GPRESSURE: 239750 3.34269e+13 -2.73279e+08 2220.23 -4.69634e+13 7.70918e+07 -1339.59 3.72944e+13 3.94991e+07 14340.5 PRESSAVG: 239750 3.34269e+13 -2.73278e+08 1959.33 -4.69634e+13 7.70915e+07 -1343.3 3.72944e+13 3.94987e+07 14744.1 GPRESSAVG: 239750 3.34269e+13 -2.73278e+08 1958.84 -4.69634e+13 7.70915e+07 -1341.65 3.72944e+13 3.94987e+07 14742.1 ENERGY: 239750 7145.3519 13078.2180 5766.3002 92.8147 -31491.0929 99999999.9999 0.0000 0.0000 8414.7694 99999999.9999 300.4473 99999999.9999 99999999.9999 300.5192 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239800 3.34269e+13 -2.73278e+08 2191.72 -4.69634e+13 7.70915e+07 -1224.6 3.72944e+13 3.95006e+07 14659.2 GPRESSURE: 239800 3.34269e+13 -2.73278e+08 2148.31 -4.69634e+13 7.70916e+07 -1231.58 3.72944e+13 3.95005e+07 14566.3 PRESSAVG: 239800 3.34269e+13 -2.73279e+08 1945.72 -4.69634e+13 7.70916e+07 -1388.51 3.72944e+13 3.94987e+07 13742.5 GPRESSAVG: 239800 3.34269e+13 -2.73279e+08 1945.7 -4.69634e+13 7.70916e+07 -1387.71 3.72944e+13 3.94987e+07 13736.2 ENERGY: 239800 7159.6363 13076.7747 5782.8600 91.0270 -31495.2464 99999999.9999 0.0000 0.0000 8467.7643 99999999.9999 302.3395 99999999.9999 99999999.9999 299.9566 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239850 3.34269e+13 -2.73279e+08 1780.92 -4.69634e+13 7.70916e+07 -947.972 3.72944e+13 3.94999e+07 13095.5 GPRESSURE: 239850 3.34269e+13 -2.73279e+08 1786.07 -4.69634e+13 7.70916e+07 -876.88 3.72944e+13 3.94999e+07 13080.6 PRESSAVG: 239850 3.34269e+13 -2.73279e+08 2148.65 -4.69634e+13 7.70916e+07 -1007.51 3.72944e+13 3.94995e+07 14398.4 GPRESSAVG: 239850 3.34269e+13 -2.73279e+08 2149.93 -4.69634e+13 7.70916e+07 -1006.15 3.72944e+13 3.94995e+07 14392.6 ENERGY: 239850 7172.0370 12947.5531 5810.0257 88.2617 -31467.4586 99999999.9999 0.0000 0.0000 8468.9724 99999999.9999 302.3826 99999999.9999 99999999.9999 301.7327 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239900 3.34269e+13 -2.73279e+08 2177.26 -4.69634e+13 7.70918e+07 -1482.69 3.72944e+13 3.95e+07 15296.3 GPRESSURE: 239900 3.34269e+13 -2.73279e+08 2122.93 -4.69634e+13 7.70917e+07 -1433.79 3.72944e+13 3.95001e+07 15409.8 PRESSAVG: 239900 3.34269e+13 -2.73279e+08 1874.97 -4.69634e+13 7.70918e+07 -1329.55 3.72944e+13 3.94997e+07 14402 GPRESSAVG: 239900 3.34269e+13 -2.73279e+08 1877.76 -4.69634e+13 7.70918e+07 -1325.62 3.72944e+13 3.94997e+07 14401.3 ENERGY: 239900 7189.4838 13080.8376 5813.1635 88.9483 -31453.9930 99999999.9999 0.0000 0.0000 8504.8160 99999999.9999 303.6624 99999999.9999 99999999.9999 302.0519 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 239950 3.34269e+13 -2.73278e+08 1776.74 -4.69634e+13 7.70911e+07 -1076.19 3.72944e+13 3.94995e+07 15150 GPRESSURE: 239950 3.34269e+13 -2.73278e+08 1738.14 -4.69634e+13 7.7091e+07 -1068.89 3.72944e+13 3.94995e+07 15158.5 PRESSAVG: 239950 3.34269e+13 -2.73279e+08 1887.33 -4.69634e+13 7.70914e+07 -1362.26 3.72944e+13 3.94993e+07 14699 GPRESSAVG: 239950 3.34269e+13 -2.73279e+08 1883.59 -4.69634e+13 7.70914e+07 -1363.04 3.72944e+13 3.94992e+07 14696.5 ENERGY: 239950 7253.0685 13109.9115 5797.5951 95.0041 -31468.6003 99999999.9999 0.0000 0.0000 8420.5959 99999999.9999 300.6554 99999999.9999 99999999.9999 300.9460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240000 3.34269e+13 -2.73279e+08 1458.62 -4.69634e+13 7.70917e+07 -1658.59 3.72944e+13 3.94996e+07 14579.2 GPRESSURE: 240000 3.34269e+13 -2.73279e+08 1503.15 -4.69634e+13 7.70918e+07 -1638.66 3.72944e+13 3.94997e+07 14586.6 PRESSAVG: 240000 3.34269e+13 -2.73278e+08 1865.88 -4.69634e+13 7.70912e+07 -1318.32 3.72944e+13 3.94994e+07 14069.4 GPRESSAVG: 240000 3.34269e+13 -2.73278e+08 1869.1 -4.69634e+13 7.70912e+07 -1320.46 3.72944e+13 3.94994e+07 14065.1 TIMING: 240000 CPU: 8064.87, 0.033631/step Wall: 8064.87, 0.033631/step, 0.102761 hours remaining, 71837 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 7186.6786 13156.1044 5789.5693 106.3543 -31470.7256 99999999.9999 0.0000 0.0000 8439.2135 99999999.9999 301.3201 99999999.9999 99999999.9999 301.6004 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240050 3.34269e+13 -2.73278e+08 2194.98 -4.69634e+13 7.70922e+07 -988.817 3.72944e+13 3.9498e+07 15025.3 GPRESSURE: 240050 3.34269e+13 -2.73278e+08 2226.3 -4.69634e+13 7.70921e+07 -1012.85 3.72944e+13 3.94981e+07 15038.2 PRESSAVG: 240050 3.34269e+13 -2.73279e+08 1878.68 -4.69634e+13 7.70915e+07 -1070.99 3.72944e+13 3.94992e+07 14332.9 GPRESSAVG: 240050 3.34269e+13 -2.73279e+08 1878.52 -4.69634e+13 7.70915e+07 -1073.31 3.72944e+13 3.94993e+07 14330.9 ENERGY: 240050 7206.6902 13115.8818 5813.2710 95.0466 -31458.0502 99999999.9999 0.0000 0.0000 8451.1970 99999999.9999 301.7480 99999999.9999 99999999.9999 302.1619 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240100 3.34269e+13 -2.73278e+08 2057.88 -4.69634e+13 7.70915e+07 -1250.79 3.72944e+13 3.94983e+07 14036.2 GPRESSURE: 240100 3.34269e+13 -2.73278e+08 2074.01 -4.69634e+13 7.70914e+07 -1259.5 3.72944e+13 3.94983e+07 14071.8 PRESSAVG: 240100 3.34269e+13 -2.73279e+08 2005.89 -4.69634e+13 7.70915e+07 -1121.41 3.72944e+13 3.94991e+07 14111.7 GPRESSAVG: 240100 3.34269e+13 -2.73279e+08 2006.16 -4.69634e+13 7.70915e+07 -1121.89 3.72944e+13 3.94991e+07 14099.9 ENERGY: 240100 7175.4680 13127.3310 5814.3954 90.6568 -31475.4807 99999999.9999 0.0000 0.0000 8477.7192 99999999.9999 302.6949 99999999.9999 99999999.9999 301.9747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240150 3.34269e+13 -2.73278e+08 754.815 -4.69634e+13 7.7091e+07 -834.102 3.72944e+13 3.94995e+07 14602.9 GPRESSURE: 240150 3.34269e+13 -2.73278e+08 727.527 -4.69634e+13 7.7091e+07 -836.539 3.72944e+13 3.94995e+07 14630.7 PRESSAVG: 240150 3.34269e+13 -2.73278e+08 2047.1 -4.69634e+13 7.70919e+07 -1277.19 3.72944e+13 3.94995e+07 14526.8 GPRESSAVG: 240150 3.34269e+13 -2.73278e+08 2050.85 -4.69634e+13 7.70919e+07 -1277.62 3.72944e+13 3.94995e+07 14526.7 ENERGY: 240150 7228.6982 13136.4774 5814.6297 93.9374 -31492.1945 99999999.9999 0.0000 0.0000 8393.8211 99999999.9999 299.6994 99999999.9999 99999999.9999 302.5738 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240200 3.34269e+13 -2.73278e+08 2144.49 -4.69634e+13 7.70905e+07 -1005.37 3.72944e+13 3.94995e+07 14135.7 GPRESSURE: 240200 3.34269e+13 -2.73278e+08 2139.52 -4.69634e+13 7.70906e+07 -1044.1 3.72944e+13 3.94996e+07 14107 PRESSAVG: 240200 3.34269e+13 -2.73279e+08 1806.11 -4.69634e+13 7.70913e+07 -1203.06 3.72944e+13 3.94997e+07 14554.4 GPRESSAVG: 240200 3.34269e+13 -2.73279e+08 1806.77 -4.69634e+13 7.70913e+07 -1202.59 3.72944e+13 3.94997e+07 14547.6 ENERGY: 240200 7182.3878 13065.1335 5767.7821 95.0385 -31468.8387 99999999.9999 0.0000 0.0000 8522.3349 99999999.9999 304.2879 99999999.9999 99999999.9999 301.5326 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240250 3.34269e+13 -2.73279e+08 1716.56 -4.69634e+13 7.70921e+07 -1197.13 3.72944e+13 3.94995e+07 14402 GPRESSURE: 240250 3.34269e+13 -2.73279e+08 1663.86 -4.69634e+13 7.70921e+07 -1103.43 3.72944e+13 3.94995e+07 14427 PRESSAVG: 240250 3.34269e+13 -2.73278e+08 1849.59 -4.69634e+13 7.70917e+07 -1062.83 3.72944e+13 3.9499e+07 14008.1 GPRESSAVG: 240250 3.34269e+13 -2.73278e+08 1845.86 -4.69634e+13 7.70917e+07 -1061.87 3.72944e+13 3.9499e+07 14001 ENERGY: 240250 7177.7836 13110.9055 5788.7704 85.4245 -31503.2025 99999999.9999 0.0000 0.0000 8550.6006 99999999.9999 305.2971 99999999.9999 99999999.9999 302.9485 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240300 3.34269e+13 -2.73278e+08 1160.48 -4.69634e+13 7.70929e+07 -1010.29 3.72944e+13 3.94996e+07 12853.9 GPRESSURE: 240300 3.34269e+13 -2.73278e+08 1211.41 -4.69634e+13 7.70928e+07 -1100.66 3.72944e+13 3.94995e+07 12914.3 PRESSAVG: 240300 3.34269e+13 -2.73278e+08 1799.68 -4.69634e+13 7.70915e+07 -1161.4 3.72944e+13 3.94992e+07 14228.5 GPRESSAVG: 240300 3.34269e+13 -2.73278e+08 1800.72 -4.69634e+13 7.70915e+07 -1163.15 3.72944e+13 3.94992e+07 14228.2 ENERGY: 240300 7239.0314 13150.0675 5815.3865 88.8523 -31507.8050 99999999.9999 0.0000 0.0000 8498.3962 99999999.9999 303.4332 99999999.9999 99999999.9999 304.0373 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240350 3.34269e+13 -2.73278e+08 1948.77 -4.69634e+13 7.70917e+07 -659.269 3.72944e+13 3.94989e+07 14265.3 GPRESSURE: 240350 3.34269e+13 -2.73278e+08 1968.05 -4.69634e+13 7.70918e+07 -623.053 3.72944e+13 3.94989e+07 14234.7 PRESSAVG: 240350 3.34269e+13 -2.73278e+08 2020.47 -4.69634e+13 7.70916e+07 -1079.31 3.72944e+13 3.94996e+07 14209.9 GPRESSAVG: 240350 3.34269e+13 -2.73278e+08 2021.07 -4.69634e+13 7.70916e+07 -1082.51 3.72944e+13 3.94996e+07 14204.7 ENERGY: 240350 7199.2310 13139.7963 5827.8275 98.8930 -31486.5937 99999999.9999 0.0000 0.0000 8525.6525 99999999.9999 304.4064 99999999.9999 99999999.9999 303.9270 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 8104.35 LOAD: AVG 3.03602 MAX 3.20187 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.98979 LDB: TIME 8104.35 LOAD: AVG 3.03602 MAX 3.09673 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.98979 PRESSURE: 240400 3.34269e+13 -2.73278e+08 1266.6 -4.69634e+13 7.70922e+07 -1251.45 3.72944e+13 3.94991e+07 14123.9 GPRESSURE: 240400 3.34269e+13 -2.73278e+08 1321.34 -4.69634e+13 7.70921e+07 -1261.37 3.72944e+13 3.94991e+07 14127 PRESSAVG: 240400 3.34269e+13 -2.73278e+08 1731.15 -4.69634e+13 7.70912e+07 -1148.85 3.72944e+13 3.94993e+07 14333.6 GPRESSAVG: 240400 3.34269e+13 -2.73278e+08 1727.81 -4.69634e+13 7.70912e+07 -1140.79 3.72944e+13 3.94993e+07 14329 ENERGY: 240400 7242.1368 13133.0322 5793.2468 92.5295 -31499.3361 99999999.9999 0.0000 0.0000 8498.0995 99999999.9999 303.4226 99999999.9999 99999999.9999 303.9903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240450 3.34269e+13 -2.73278e+08 1257.69 -4.69634e+13 7.70915e+07 -1418.47 3.72944e+13 3.94997e+07 15145.1 GPRESSURE: 240450 3.34269e+13 -2.73278e+08 1199.13 -4.69634e+13 7.70915e+07 -1480.82 3.72944e+13 3.94997e+07 15197.6 PRESSAVG: 240450 3.34269e+13 -2.73279e+08 2065 -4.69634e+13 7.70921e+07 -1327.01 3.72944e+13 3.94992e+07 14466.2 GPRESSAVG: 240450 3.34269e+13 -2.73279e+08 2065.2 -4.69634e+13 7.70921e+07 -1331.65 3.72944e+13 3.94992e+07 14465.3 ENERGY: 240450 7206.1069 13052.6588 5791.3351 84.7034 -31503.5656 99999999.9999 0.0000 0.0000 8589.0134 99999999.9999 306.6687 99999999.9999 99999999.9999 304.4598 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240500 3.34269e+13 -2.73279e+08 2243.31 -4.69634e+13 7.70924e+07 -1157.25 3.72944e+13 3.94977e+07 14306.6 GPRESSURE: 240500 3.34269e+13 -2.73279e+08 2202.83 -4.69634e+13 7.70925e+07 -1142.89 3.72944e+13 3.94976e+07 14296.7 PRESSAVG: 240500 3.34269e+13 -2.73279e+08 1678.29 -4.69634e+13 7.70917e+07 -1277.6 3.72944e+13 3.94993e+07 14015.4 GPRESSAVG: 240500 3.34269e+13 -2.73279e+08 1677.34 -4.69634e+13 7.70917e+07 -1273.49 3.72944e+13 3.94993e+07 14009.4 TIMING: 240500 CPU: 8081.73, 0.0337264/step Wall: 8081.73, 0.0337264/step, 0.0983687 hours remaining, 71761 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240500 7232.9725 13037.1235 5846.6976 88.0994 -31458.9187 99999999.9999 0.0000 0.0000 8516.5421 99999999.9999 304.0811 99999999.9999 99999999.9999 304.1225 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240550 3.34269e+13 -2.73278e+08 2490.78 -4.69634e+13 7.70916e+07 -285.186 3.72944e+13 3.94987e+07 14467.8 GPRESSURE: 240550 3.34269e+13 -2.73278e+08 2446.01 -4.69634e+13 7.70915e+07 -278.505 3.72944e+13 3.94988e+07 14464.2 PRESSAVG: 240550 3.34269e+13 -2.73279e+08 2185.34 -4.69634e+13 7.70917e+07 -1094.06 3.72944e+13 3.94995e+07 14392.8 GPRESSAVG: 240550 3.34269e+13 -2.73279e+08 2184.54 -4.69634e+13 7.70917e+07 -1097.19 3.72944e+13 3.94995e+07 14391 ENERGY: 240550 7156.1303 13057.9670 5807.6739 94.4734 -31479.5368 99999999.9999 0.0000 0.0000 8493.7682 99999999.9999 303.2680 99999999.9999 99999999.9999 302.4412 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240600 3.34269e+13 -2.73279e+08 1351.58 -4.69634e+13 7.70913e+07 -1252.65 3.72944e+13 3.9499e+07 13646 GPRESSURE: 240600 3.34269e+13 -2.73279e+08 1353.01 -4.69634e+13 7.70913e+07 -1209.76 3.72944e+13 3.94989e+07 13691.1 PRESSAVG: 240600 3.34269e+13 -2.73278e+08 1956.47 -4.69634e+13 7.70917e+07 -1085.39 3.72944e+13 3.94991e+07 14229 GPRESSAVG: 240600 3.34269e+13 -2.73278e+08 1955.46 -4.69634e+13 7.70917e+07 -1082.62 3.72944e+13 3.94991e+07 14225.7 ENERGY: 240600 7140.3133 13073.6300 5814.0415 98.2400 -31471.4439 99999999.9999 0.0000 0.0000 8387.8092 99999999.9999 299.4847 99999999.9999 99999999.9999 302.1537 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240650 3.34269e+13 -2.73279e+08 1677.27 -4.69634e+13 7.70922e+07 -1313.41 3.72944e+13 3.94992e+07 12894.2 GPRESSURE: 240650 3.34269e+13 -2.73279e+08 1627.78 -4.69634e+13 7.70922e+07 -1356.91 3.72944e+13 3.94992e+07 12866.7 PRESSAVG: 240650 3.34269e+13 -2.73278e+08 1668.46 -4.69634e+13 7.70916e+07 -1426.67 3.72944e+13 3.94993e+07 14113.1 GPRESSAVG: 240650 3.34269e+13 -2.73278e+08 1667.84 -4.69634e+13 7.70916e+07 -1428.9 3.72944e+13 3.94993e+07 14114.9 ENERGY: 240650 7202.5626 13008.0187 5824.6857 85.3517 -31494.1428 99999999.9999 0.0000 0.0000 8429.8812 99999999.9999 300.9869 99999999.9999 99999999.9999 299.8942 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240700 3.34269e+13 -2.73278e+08 1035.23 -4.69634e+13 7.70911e+07 -1588.75 3.72944e+13 3.94986e+07 13829 GPRESSURE: 240700 3.34269e+13 -2.73278e+08 1006.52 -4.69634e+13 7.70911e+07 -1568.96 3.72944e+13 3.94986e+07 13766.7 PRESSAVG: 240700 3.34269e+13 -2.73278e+08 2072.6 -4.69634e+13 7.70915e+07 -1302.97 3.72944e+13 3.94998e+07 14463.4 GPRESSAVG: 240700 3.34269e+13 -2.73278e+08 2072.73 -4.69634e+13 7.70915e+07 -1303.13 3.72944e+13 3.94998e+07 14457.8 ENERGY: 240700 7190.1743 13047.0736 5828.5523 93.0581 -31495.5448 99999999.9999 0.0000 0.0000 8422.1465 99999999.9999 300.7107 99999999.9999 99999999.9999 299.3292 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240750 3.34269e+13 -2.73278e+08 2260.17 -4.69634e+13 7.7091e+07 -983.771 3.72944e+13 3.94988e+07 13779.6 GPRESSURE: 240750 3.34269e+13 -2.73278e+08 2204.54 -4.69634e+13 7.7091e+07 -966.827 3.72944e+13 3.94986e+07 13788.4 PRESSAVG: 240750 3.34269e+13 -2.73279e+08 2021.94 -4.69634e+13 7.70913e+07 -1201.73 3.72944e+13 3.94989e+07 13986.1 GPRESSAVG: 240750 3.34269e+13 -2.73279e+08 2024.17 -4.69634e+13 7.70913e+07 -1197.41 3.72944e+13 3.94989e+07 13981.9 ENERGY: 240750 7232.9960 12962.9456 5837.5343 93.2269 -31474.2767 99999999.9999 0.0000 0.0000 8346.3719 99999999.9999 298.0052 99999999.9999 99999999.9999 299.2284 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240800 3.34269e+13 -2.73278e+08 2207.81 -4.69634e+13 7.70911e+07 -1608.29 3.72944e+13 3.94995e+07 14205.8 GPRESSURE: 240800 3.34269e+13 -2.73278e+08 2217.97 -4.69634e+13 7.7091e+07 -1574.93 3.72944e+13 3.94994e+07 14161.8 PRESSAVG: 240800 3.34269e+13 -2.73279e+08 2067.16 -4.69634e+13 7.70914e+07 -1529.44 3.72944e+13 3.94995e+07 14233.6 GPRESSAVG: 240800 3.34269e+13 -2.73279e+08 2065.24 -4.69634e+13 7.70914e+07 -1533.72 3.72944e+13 3.94996e+07 14231.2 ENERGY: 240800 7208.6943 12877.1639 5820.6429 84.7117 -31483.5265 99999999.9999 0.0000 0.0000 8419.7787 99999999.9999 300.6262 99999999.9999 99999999.9999 297.8108 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240850 3.34269e+13 -2.73279e+08 1725.66 -4.69634e+13 7.70914e+07 -1388.7 3.72944e+13 3.94981e+07 14611.4 GPRESSURE: 240850 3.34269e+13 -2.73279e+08 1697.53 -4.69634e+13 7.70915e+07 -1353.09 3.72944e+13 3.9498e+07 14564 PRESSAVG: 240850 3.34269e+13 -2.73279e+08 1907.51 -4.69634e+13 7.70914e+07 -1427.74 3.72944e+13 3.94991e+07 13967.5 GPRESSAVG: 240850 3.34269e+13 -2.73279e+08 1910.99 -4.69634e+13 7.70914e+07 -1423.83 3.72944e+13 3.94991e+07 13964.3 ENERGY: 240850 7116.8537 12950.1000 5787.7035 82.1278 -31458.9127 99999999.9999 0.0000 0.0000 8365.0547 99999999.9999 298.6723 99999999.9999 99999999.9999 297.5348 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240900 3.34269e+13 -2.73279e+08 1353.96 -4.69634e+13 7.70908e+07 -572.51 3.72944e+13 3.94989e+07 14355.8 GPRESSURE: 240900 3.34269e+13 -2.73279e+08 1339.42 -4.69634e+13 7.70908e+07 -523.475 3.72944e+13 3.9499e+07 14336.6 PRESSAVG: 240900 3.34269e+13 -2.73279e+08 2058.13 -4.69634e+13 7.70913e+07 -1071.08 3.72944e+13 3.94992e+07 14338.2 GPRESSAVG: 240900 3.34269e+13 -2.73278e+08 2048.77 -4.69634e+13 7.70913e+07 -1064.72 3.72944e+13 3.94992e+07 14338.9 ENERGY: 240900 7175.0803 12948.5775 5802.3566 83.1110 -31490.4233 99999999.9999 0.0000 0.0000 8314.3262 99999999.9999 296.8610 99999999.9999 99999999.9999 297.2967 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 240950 3.34269e+13 -2.73279e+08 2052.78 -4.69634e+13 7.7091e+07 -1165.1 3.72944e+13 3.94978e+07 13881.3 GPRESSURE: 240950 3.34269e+13 -2.73279e+08 2107.63 -4.69634e+13 7.70911e+07 -1180.86 3.72944e+13 3.94977e+07 13890.4 PRESSAVG: 240950 3.34269e+13 -2.73278e+08 1738.92 -4.69634e+13 7.70916e+07 -1151.37 3.72944e+13 3.94996e+07 14533 GPRESSAVG: 240950 3.34269e+13 -2.73278e+08 1745.94 -4.69634e+13 7.70916e+07 -1156.01 3.72944e+13 3.94996e+07 14527.3 ENERGY: 240950 7164.0380 12964.6815 5791.2175 104.2896 -31476.0249 99999999.9999 0.0000 0.0000 8371.3521 99999999.9999 298.8971 99999999.9999 99999999.9999 297.9926 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241000 3.34269e+13 -2.73279e+08 1616.45 -4.69634e+13 7.70918e+07 -1648.72 3.72944e+13 3.94983e+07 14889.5 GPRESSURE: 241000 3.34269e+13 -2.73279e+08 1615.97 -4.69634e+13 7.70917e+07 -1585.61 3.72944e+13 3.94984e+07 14912.6 PRESSAVG: 241000 3.34269e+13 -2.73279e+08 1640.74 -4.69634e+13 7.70912e+07 -1148.84 3.72944e+13 3.9499e+07 14443 GPRESSAVG: 241000 3.34269e+13 -2.73279e+08 1638.76 -4.69634e+13 7.70912e+07 -1150.89 3.72944e+13 3.9499e+07 14440.5 TIMING: 241000 CPU: 8098.49, 0.0335181/step Wall: 8098.49, 0.0335181/step, 0.0931058 hours remaining, 71930 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 241000 7140.7547 13021.3942 5777.9313 85.8871 -31503.9887 99999999.9999 0.0000 0.0000 8434.4567 99999999.9999 301.1503 99999999.9999 99999999.9999 298.7664 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 PRESSURE: 241050 3.34269e+13 -2.73279e+08 1859.19 -4.69634e+13 7.70916e+07 -1017.69 3.72944e+13 3.94998e+07 13758.8 GPRESSURE: 241050 3.34269e+13 -2.73279e+08 1876.25 -4.69634e+13 7.70916e+07 -987.219 3.72944e+13 3.94999e+07 13716.1 PRESSAVG: 241050 3.34269e+13 -2.73279e+08 2067.53 -4.69634e+13 7.70917e+07 -1411.68 3.72944e+13 3.94996e+07 13785.3 GPRESSAVG: 241050 3.34269e+13 -2.73279e+08 2065.03 -4.69634e+13 7.70917e+07 -1407.29 3.72944e+13 3.94996e+07 13784.3 ENERGY: 241050 7218.5393 12976.7345 5797.6408 94.9867 -31475.7991 99999999.9999 0.0000 0.0000 8410.2338 99999999.9999 300.2854 99999999.9999 99999999.9999 299.2791 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241100 3.34269e+13 -2.73279e+08 2026.43 -4.69634e+13 7.7092e+07 -1649.61 3.72944e+13 3.94997e+07 14724.7 GPRESSURE: 241100 3.34269e+13 -2.73279e+08 2016.33 -4.69634e+13 7.7092e+07 -1673.96 3.72944e+13 3.94997e+07 14749.2 PRESSAVG: 241100 3.34269e+13 -2.73278e+08 1787.95 -4.69634e+13 7.70918e+07 -1451.23 3.72944e+13 3.94994e+07 14220.7 GPRESSAVG: 241100 3.34269e+13 -2.73278e+08 1787.75 -4.69634e+13 7.70918e+07 -1453.29 3.72944e+13 3.94994e+07 14211 ENERGY: 241100 7195.9343 12941.2081 5797.9287 96.1354 -31507.9768 99999999.9999 0.0000 0.0000 8352.6642 99999999.9999 298.2299 99999999.9999 99999999.9999 298.5661 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241150 3.34269e+13 -2.73278e+08 3267.83 -4.69634e+13 7.7091e+07 -993.031 3.72944e+13 3.95001e+07 13799.5 GPRESSURE: 241150 3.34269e+13 -2.73278e+08 3288.63 -4.69634e+13 7.7091e+07 -913.947 3.72944e+13 3.95e+07 13835.3 PRESSAVG: 241150 3.34269e+13 -2.73278e+08 1999.01 -4.69634e+13 7.70915e+07 -1361.97 3.72944e+13 3.94992e+07 14537.4 GPRESSAVG: 241150 3.34269e+13 -2.73278e+08 1999.83 -4.69634e+13 7.70915e+07 -1362.16 3.72944e+13 3.94991e+07 14535.7 ENERGY: 241150 7216.5060 12958.6137 5803.6645 94.7108 -31489.4054 99999999.9999 0.0000 0.0000 8281.9639 99999999.9999 295.7055 99999999.9999 99999999.9999 296.2986 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241200 3.34269e+13 -2.73278e+08 1427.44 -4.69634e+13 7.70918e+07 -1478.29 3.72944e+13 3.94989e+07 14696.1 GPRESSURE: 241200 3.34269e+13 -2.73278e+08 1332.9 -4.69634e+13 7.70918e+07 -1440.54 3.72944e+13 3.94989e+07 14657.8 PRESSAVG: 241200 3.34269e+13 -2.73279e+08 1982.22 -4.69634e+13 7.70918e+07 -1048.06 3.72944e+13 3.94999e+07 14160.5 GPRESSAVG: 241200 3.34269e+13 -2.73279e+08 1978.56 -4.69634e+13 7.70918e+07 -1046.82 3.72944e+13 3.94999e+07 14158.3 ENERGY: 241200 7163.4716 12926.9272 5786.9030 84.4554 -31477.8726 99999999.9999 0.0000 0.0000 8399.8043 99999999.9999 299.9130 99999999.9999 99999999.9999 296.4819 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241250 3.34269e+13 -2.73279e+08 1076.67 -4.69634e+13 7.70912e+07 -718.984 3.72944e+13 3.94984e+07 13860.2 GPRESSURE: 241250 3.34269e+13 -2.73279e+08 1056.94 -4.69634e+13 7.70912e+07 -768.913 3.72944e+13 3.94984e+07 13789.5 PRESSAVG: 241250 3.34269e+13 -2.73279e+08 1483.15 -4.69634e+13 7.70915e+07 -1084.3 3.72944e+13 3.94989e+07 14496.1 GPRESSAVG: 241250 3.34269e+13 -2.73279e+08 1488.32 -4.69634e+13 7.70915e+07 -1088.43 3.72944e+13 3.94989e+07 14491.3 ENERGY: 241250 7195.6085 12994.5887 5788.1490 79.5663 -31463.4332 99999999.9999 0.0000 0.0000 8266.5610 99999999.9999 295.1556 99999999.9999 99999999.9999 296.7188 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241300 3.34269e+13 -2.73279e+08 1610.42 -4.69634e+13 7.70907e+07 -1775.71 3.72944e+13 3.95013e+07 14076 GPRESSURE: 241300 3.34269e+13 -2.73279e+08 1595.79 -4.69634e+13 7.70908e+07 -1794.88 3.72944e+13 3.95013e+07 14096.9 PRESSAVG: 241300 3.34269e+13 -2.73279e+08 1908.17 -4.69634e+13 7.70913e+07 -1350.36 3.72944e+13 3.94998e+07 13970.4 GPRESSAVG: 241300 3.34269e+13 -2.73279e+08 1904.71 -4.69634e+13 7.70913e+07 -1350.43 3.72944e+13 3.94998e+07 13966.8 ENERGY: 241300 7189.5661 13019.6686 5818.9950 91.7926 -31484.2722 99999999.9999 0.0000 0.0000 8221.9324 99999999.9999 293.5621 99999999.9999 99999999.9999 296.2758 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241350 3.34269e+13 -2.73277e+08 1810.94 -4.69634e+13 7.70915e+07 -1803.02 3.72944e+13 3.94987e+07 14385.4 GPRESSURE: 241350 3.34269e+13 -2.73277e+08 1836.74 -4.69634e+13 7.70915e+07 -1782.76 3.72944e+13 3.94987e+07 14342 PRESSAVG: 241350 3.34269e+13 -2.73278e+08 1942.23 -4.69634e+13 7.70917e+07 -1470.07 3.72944e+13 3.94996e+07 14582.4 GPRESSAVG: 241350 3.34269e+13 -2.73278e+08 1948.38 -4.69634e+13 7.70917e+07 -1471.05 3.72944e+13 3.94996e+07 14581.1 ENERGY: 241350 7245.8905 12985.0811 5791.1119 89.1379 -31480.0818 99999999.9999 0.0000 0.0000 8264.8628 99999999.9999 295.0949 99999999.9999 99999999.9999 297.7288 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241400 3.34269e+13 -2.73279e+08 2107.14 -4.69634e+13 7.70917e+07 -981.033 3.72944e+13 3.94992e+07 14510.1 GPRESSURE: 241400 3.34269e+13 -2.73279e+08 2049.53 -4.69634e+13 7.70917e+07 -993.076 3.72944e+13 3.94993e+07 14518.4 PRESSAVG: 241400 3.34269e+13 -2.73278e+08 2088.46 -4.69634e+13 7.70916e+07 -1219.26 3.72944e+13 3.94992e+07 14364 GPRESSAVG: 241400 3.34269e+13 -2.73278e+08 2084.55 -4.69634e+13 7.70916e+07 -1217.46 3.72944e+13 3.94992e+07 14356.8 ENERGY: 241400 7210.7315 13017.3850 5787.2002 106.1159 -31472.8499 99999999.9999 0.0000 0.0000 8285.7715 99999999.9999 295.8415 99999999.9999 99999999.9999 296.5514 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241450 3.34269e+13 -2.73279e+08 1798.07 -4.69634e+13 7.70913e+07 -898.588 3.72944e+13 3.95e+07 14873.3 GPRESSURE: 241450 3.34269e+13 -2.73279e+08 1744.4 -4.69634e+13 7.70913e+07 -946.992 3.72944e+13 3.95e+07 14803.1 PRESSAVG: 241450 3.34269e+13 -2.73278e+08 1796.98 -4.69634e+13 7.70912e+07 -1070.4 3.72944e+13 3.94996e+07 14382.2 GPRESSAVG: 241450 3.34269e+13 -2.73278e+08 1793.59 -4.69634e+13 7.70912e+07 -1071.14 3.72944e+13 3.94995e+07 14376.8 ENERGY: 241450 7218.8236 12943.0881 5810.0467 102.0476 -31497.8526 99999999.9999 0.0000 0.0000 8427.6926 99999999.9999 300.9087 99999999.9999 99999999.9999 298.6212 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241500 3.34269e+13 -2.73279e+08 2348.73 -4.69634e+13 7.70911e+07 -1362.82 3.72944e+13 3.94994e+07 14405 GPRESSURE: 241500 3.34269e+13 -2.73279e+08 2347.03 -4.69634e+13 7.70912e+07 -1338.79 3.72944e+13 3.94996e+07 14386 PRESSAVG: 241500 3.34269e+13 -2.73279e+08 1979.77 -4.69634e+13 7.70917e+07 -1361.44 3.72944e+13 3.94994e+07 14197.4 GPRESSAVG: 241500 3.34269e+13 -2.73279e+08 1987.82 -4.69634e+13 7.70917e+07 -1365.34 3.72944e+13 3.94994e+07 14189.3 TIMING: 241500 CPU: 8115.33, 0.0336676/step Wall: 8115.33, 0.0336676/step, 0.088845 hours remaining, 71732 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 241500 7187.0070 13009.5418 5797.2206 84.5738 -31505.7969 99999999.9999 0.0000 0.0000 8370.7329 99999999.9999 298.8750 99999999.9999 99999999.9999 298.7899 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241550 3.34269e+13 -2.73279e+08 1531.57 -4.69634e+13 7.70917e+07 -1204.5 3.72944e+13 3.94991e+07 13691.8 GPRESSURE: 241550 3.34269e+13 -2.73279e+08 1501.12 -4.69634e+13 7.70916e+07 -1149.96 3.72944e+13 3.94991e+07 13764.9 PRESSAVG: 241550 3.34269e+13 -2.73279e+08 1976.74 -4.69634e+13 7.70913e+07 -1363.39 3.72944e+13 3.94989e+07 14327.4 GPRESSAVG: 241550 3.34269e+13 -2.73279e+08 1976.34 -4.69634e+13 7.70913e+07 -1360.61 3.72944e+13 3.94989e+07 14329.5 ENERGY: 241550 7161.9127 13004.6314 5820.4629 79.7834 -31478.7973 99999999.9999 0.0000 0.0000 8367.1467 99999999.9999 298.7470 99999999.9999 99999999.9999 298.4377 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241600 3.34269e+13 -2.73279e+08 1716.05 -4.69634e+13 7.70903e+07 -715.877 3.72944e+13 3.94997e+07 14521.7 GPRESSURE: 241600 3.34269e+13 -2.73279e+08 1714.24 -4.69634e+13 7.70903e+07 -705.976 3.72944e+13 3.94998e+07 14541.6 PRESSAVG: 241600 3.34269e+13 -2.73278e+08 1965.65 -4.69634e+13 7.70916e+07 -1497.42 3.72944e+13 3.94996e+07 14433.9 GPRESSAVG: 241600 3.34269e+13 -2.73278e+08 1960.72 -4.69634e+13 7.70916e+07 -1499.49 3.72944e+13 3.94996e+07 14432.5 ENERGY: 241600 7199.6789 13084.8729 5810.4083 89.4026 -31457.1952 99999999.9999 0.0000 0.0000 8379.0129 99999999.9999 299.1706 99999999.9999 99999999.9999 300.0577 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241650 3.34269e+13 -2.73279e+08 1657.1 -4.69634e+13 7.70913e+07 -1131.53 3.72944e+13 3.94998e+07 14399.8 GPRESSURE: 241650 3.34269e+13 -2.73279e+08 1701.52 -4.69634e+13 7.70913e+07 -1138.33 3.72944e+13 3.94998e+07 14329.9 PRESSAVG: 241650 3.34269e+13 -2.73279e+08 1677.22 -4.69634e+13 7.70913e+07 -1373.96 3.72944e+13 3.94991e+07 14003.2 GPRESSAVG: 241650 3.34269e+13 -2.73279e+08 1685.35 -4.69634e+13 7.70913e+07 -1373.1 3.72944e+13 3.94991e+07 13997.2 ENERGY: 241650 7122.3064 13032.3022 5837.6810 87.4100 -31461.5314 99999999.9999 0.0000 0.0000 8398.8172 99999999.9999 299.8778 99999999.9999 99999999.9999 298.9692 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241700 3.34269e+13 -2.73278e+08 2544.5 -4.69634e+13 7.70916e+07 -1624.63 3.72944e+13 3.95007e+07 13889.2 GPRESSURE: 241700 3.34269e+13 -2.73278e+08 2464.64 -4.69634e+13 7.70917e+07 -1519.02 3.72944e+13 3.95008e+07 13917.9 PRESSAVG: 241700 3.34269e+13 -2.73279e+08 1918.27 -4.69634e+13 7.70917e+07 -1110.3 3.72944e+13 3.94994e+07 14333.6 GPRESSAVG: 241700 3.34269e+13 -2.73279e+08 1915.79 -4.69634e+13 7.70917e+07 -1108.95 3.72944e+13 3.94994e+07 14329.9 ENERGY: 241700 7182.5901 13013.7818 5824.8832 105.7030 -31468.8575 99999999.9999 0.0000 0.0000 8361.9020 99999999.9999 298.5597 99999999.9999 99999999.9999 299.9354 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241750 3.34269e+13 -2.73278e+08 2306.37 -4.69634e+13 7.70921e+07 -1021.07 3.72944e+13 3.94997e+07 14177.6 GPRESSURE: 241750 3.34269e+13 -2.73278e+08 2277.01 -4.69634e+13 7.70921e+07 -1022.05 3.72944e+13 3.94998e+07 14225.4 PRESSAVG: 241750 3.34269e+13 -2.73278e+08 1986.06 -4.69634e+13 7.7092e+07 -1280.11 3.72944e+13 3.94996e+07 14409.4 GPRESSAVG: 241750 3.34269e+13 -2.73278e+08 1983.03 -4.69634e+13 7.7092e+07 -1281.56 3.72944e+13 3.94996e+07 14405.2 ENERGY: 241750 7213.5560 13016.4491 5858.5050 95.7604 -31475.6714 99999999.9999 0.0000 0.0000 8363.0449 99999999.9999 298.6005 99999999.9999 99999999.9999 299.3810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241800 3.34269e+13 -2.73279e+08 2053.3 -4.69634e+13 7.70907e+07 -1318.38 3.72944e+13 3.94979e+07 14254.2 GPRESSURE: 241800 3.34269e+13 -2.7328e+08 2080.62 -4.69634e+13 7.70908e+07 -1322.02 3.72944e+13 3.94978e+07 14280.3 PRESSAVG: 241800 3.34269e+13 -2.73279e+08 1835.41 -4.69634e+13 7.70916e+07 -1017.34 3.72944e+13 3.94996e+07 14220.4 GPRESSAVG: 241800 3.34269e+13 -2.73279e+08 1835.14 -4.69634e+13 7.70916e+07 -1014.7 3.72944e+13 3.94996e+07 14217.1 ENERGY: 241800 7225.9603 13045.1989 5808.6237 80.1107 -31468.9594 99999999.9999 0.0000 0.0000 8348.6845 99999999.9999 298.0878 99999999.9999 99999999.9999 298.6633 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241850 3.34269e+13 -2.73278e+08 2302.71 -4.69634e+13 7.7091e+07 -929.899 3.72944e+13 3.94979e+07 14241.7 GPRESSURE: 241850 3.34269e+13 -2.73278e+08 2286.05 -4.69634e+13 7.7091e+07 -904.985 3.72944e+13 3.9498e+07 14291.9 PRESSAVG: 241850 3.34269e+13 -2.73279e+08 2041.83 -4.69634e+13 7.70915e+07 -1150.47 3.72944e+13 3.94995e+07 14241 GPRESSAVG: 241850 3.34269e+13 -2.73279e+08 2043.61 -4.69634e+13 7.70915e+07 -1155.54 3.72944e+13 3.94995e+07 14235.2 ENERGY: 241850 7202.4876 13038.4785 5852.6734 101.5490 -31482.3851 99999999.9999 0.0000 0.0000 8229.5804 99999999.9999 293.8352 99999999.9999 99999999.9999 298.4891 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241900 3.34269e+13 -2.73279e+08 2450.5 -4.69634e+13 7.70916e+07 -1333.05 3.72944e+13 3.94995e+07 13342.8 GPRESSURE: 241900 3.34269e+13 -2.73279e+08 2435.26 -4.69634e+13 7.70916e+07 -1320.33 3.72944e+13 3.94995e+07 13339.8 PRESSAVG: 241900 3.34269e+13 -2.73278e+08 2390.84 -4.69634e+13 7.70914e+07 -1313.77 3.72944e+13 3.94989e+07 14131 GPRESSAVG: 241900 3.34269e+13 -2.73278e+08 2388.33 -4.69634e+13 7.70914e+07 -1313.82 3.72944e+13 3.94988e+07 14126.7 ENERGY: 241900 7176.6366 13027.0767 5873.8690 91.9124 -31454.6986 99999999.9999 0.0000 0.0000 8309.6009 99999999.9999 296.6923 99999999.9999 99999999.9999 298.1309 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 241950 3.34269e+13 -2.73278e+08 1700.38 -4.69634e+13 7.70911e+07 -1570.85 3.72944e+13 3.95002e+07 15638.8 GPRESSURE: 241950 3.34269e+13 -2.73278e+08 1712.67 -4.69634e+13 7.70911e+07 -1628.41 3.72944e+13 3.95002e+07 15657.2 PRESSAVG: 241950 3.34269e+13 -2.73279e+08 1767.95 -4.69634e+13 7.70914e+07 -1140.57 3.72944e+13 3.9499e+07 14510.6 GPRESSAVG: 241950 3.34269e+13 -2.73279e+08 1769.21 -4.69634e+13 7.70914e+07 -1138.26 3.72944e+13 3.9499e+07 14508.9 ENERGY: 241950 7216.2126 12923.6896 5828.3614 96.2113 -31465.6668 99999999.9999 0.0000 0.0000 8353.5095 99999999.9999 298.2601 99999999.9999 99999999.9999 297.8954 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242000 3.34269e+13 -2.73279e+08 2086.72 -4.69634e+13 7.70919e+07 -741.339 3.72944e+13 3.94991e+07 13392.7 GPRESSURE: 242000 3.34269e+13 -2.73279e+08 2040.18 -4.69634e+13 7.70919e+07 -799.404 3.72944e+13 3.9499e+07 13384.5 PRESSAVG: 242000 3.34269e+13 -2.73279e+08 1890.04 -4.69634e+13 7.70918e+07 -1277.37 3.72944e+13 3.94994e+07 14236.1 GPRESSAVG: 242000 3.34269e+13 -2.73279e+08 1890.62 -4.69634e+13 7.70918e+07 -1281.89 3.72944e+13 3.94994e+07 14233.4 TIMING: 242000 CPU: 8132.12, 0.0335868/step Wall: 8132.12, 0.0335868/step, 0.0839671 hours remaining, 71833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242000 7209.1880 12938.5397 5832.5095 91.2931 -31487.8739 99999999.9999 0.0000 0.0000 8295.5091 99999999.9999 296.1892 99999999.9999 99999999.9999 296.6125 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 WRITING COORDINATES TO DCD FILE AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 242050 3.34269e+13 -2.73278e+08 1968.1 -4.69634e+13 7.70915e+07 -1489.74 3.72944e+13 3.95015e+07 14262 GPRESSURE: 242050 3.34269e+13 -2.73278e+08 1881.99 -4.69634e+13 7.70915e+07 -1431.01 3.72944e+13 3.95014e+07 14261.5 PRESSAVG: 242050 3.34269e+13 -2.73278e+08 1689.22 -4.69634e+13 7.70915e+07 -1255.02 3.72944e+13 3.94996e+07 14384.9 GPRESSAVG: 242050 3.34269e+13 -2.73278e+08 1687.37 -4.69634e+13 7.70915e+07 -1250.95 3.72944e+13 3.94996e+07 14379.8 ENERGY: 242050 7140.4759 13008.0914 5761.8963 90.1982 -31480.6482 99999999.9999 0.0000 0.0000 8297.7184 99999999.9999 296.2680 99999999.9999 99999999.9999 296.2837 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242100 3.34269e+13 -2.73279e+08 1856.9 -4.69634e+13 7.70918e+07 -1413.23 3.72944e+13 3.95003e+07 13445.4 GPRESSURE: 242100 3.34269e+13 -2.73279e+08 1872.23 -4.69634e+13 7.70917e+07 -1470.72 3.72944e+13 3.95003e+07 13442.7 PRESSAVG: 242100 3.34269e+13 -2.73278e+08 2190.28 -4.69634e+13 7.70914e+07 -1498.09 3.72944e+13 3.94998e+07 14162.6 GPRESSAVG: 242100 3.34269e+13 -2.73278e+08 2190.44 -4.69634e+13 7.70914e+07 -1499.98 3.72944e+13 3.94998e+07 14158.2 ENERGY: 242100 7221.9444 12942.7021 5817.1413 87.6239 -31481.0533 99999999.9999 0.0000 0.0000 8275.5166 99999999.9999 295.4753 99999999.9999 99999999.9999 295.7631 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242150 3.34269e+13 -2.73278e+08 2023.22 -4.69634e+13 7.70917e+07 -1188.02 3.72944e+13 3.94977e+07 14842.6 GPRESSURE: 242150 3.34269e+13 -2.73278e+08 2032.44 -4.69634e+13 7.70917e+07 -1250 3.72944e+13 3.94977e+07 14849.5 PRESSAVG: 242150 3.34269e+13 -2.73278e+08 1741.06 -4.69634e+13 7.70917e+07 -1003.35 3.72944e+13 3.94992e+07 14500.1 GPRESSAVG: 242150 3.34269e+13 -2.73278e+08 1741.46 -4.69634e+13 7.70917e+07 -1002.03 3.72944e+13 3.94992e+07 14495.5 ENERGY: 242150 7188.0059 12895.9661 5871.6812 80.6141 -31495.3870 99999999.9999 0.0000 0.0000 8276.1795 99999999.9999 295.4990 99999999.9999 99999999.9999 295.7232 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242200 3.34269e+13 -2.73279e+08 1379.3 -4.69634e+13 7.70912e+07 -1168.56 3.72944e+13 3.94977e+07 13923.7 GPRESSURE: 242200 3.34269e+13 -2.7328e+08 1339.63 -4.69634e+13 7.70912e+07 -1083.38 3.72944e+13 3.94976e+07 13933.5 PRESSAVG: 242200 3.34269e+13 -2.73279e+08 1965.95 -4.69634e+13 7.70916e+07 -1309.2 3.72944e+13 3.9499e+07 14128.6 GPRESSAVG: 242200 3.34269e+13 -2.73279e+08 1967.44 -4.69634e+13 7.70916e+07 -1311.25 3.72944e+13 3.9499e+07 14129.5 ENERGY: 242200 7243.8644 12977.3937 5802.9431 97.0528 -31513.0382 99999999.9999 0.0000 0.0000 8294.7733 99999999.9999 296.1629 99999999.9999 99999999.9999 296.9226 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242250 3.34269e+13 -2.73278e+08 1950.21 -4.69634e+13 7.70914e+07 -1148.8 3.72944e+13 3.94993e+07 14773.8 GPRESSURE: 242250 3.34269e+13 -2.73278e+08 1939.26 -4.69634e+13 7.70914e+07 -1037.35 3.72944e+13 3.94992e+07 14761.8 PRESSAVG: 242250 3.34269e+13 -2.73279e+08 1998.7 -4.69634e+13 7.70917e+07 -1450.44 3.72944e+13 3.94988e+07 14257.8 GPRESSAVG: 242250 3.34269e+13 -2.73279e+08 1996.41 -4.69634e+13 7.70917e+07 -1445.32 3.72944e+13 3.94988e+07 14254.5 ENERGY: 242250 7162.9406 13063.7733 5840.0922 98.9062 -31501.3445 99999999.9999 0.0000 0.0000 8266.1227 99999999.9999 295.1399 99999999.9999 99999999.9999 296.5996 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242300 3.34269e+13 -2.73279e+08 1697.34 -4.69634e+13 7.70919e+07 -864.341 3.72944e+13 3.95003e+07 13962.7 GPRESSURE: 242300 3.34269e+13 -2.73279e+08 1703.69 -4.69634e+13 7.70919e+07 -927.897 3.72944e+13 3.95002e+07 13904.6 PRESSAVG: 242300 3.34269e+13 -2.73279e+08 2079.82 -4.69634e+13 7.70916e+07 -1181.23 3.72944e+13 3.94998e+07 14217.9 GPRESSAVG: 242300 3.34269e+13 -2.73279e+08 2081.52 -4.69634e+13 7.70916e+07 -1185.86 3.72944e+13 3.94998e+07 14211.3 ENERGY: 242300 7233.6091 12995.3891 5815.8405 98.2529 -31497.5763 99999999.9999 0.0000 0.0000 8382.1117 99999999.9999 299.2813 99999999.9999 99999999.9999 298.4202 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242350 3.34269e+13 -2.73278e+08 1149.2 -4.69634e+13 7.70924e+07 -708.406 3.72944e+13 3.94999e+07 14920 GPRESSURE: 242350 3.34269e+13 -2.73278e+08 1147.59 -4.69634e+13 7.70924e+07 -637.754 3.72944e+13 3.94999e+07 14945.7 PRESSAVG: 242350 3.34269e+13 -2.73278e+08 1613.11 -4.69634e+13 7.70919e+07 -1254.56 3.72944e+13 3.94995e+07 14023.5 GPRESSAVG: 242350 3.34269e+13 -2.73278e+08 1613.59 -4.69634e+13 7.70919e+07 -1248.92 3.72944e+13 3.94995e+07 14018.5 ENERGY: 242350 7190.9175 13087.8720 5792.0105 96.1133 -31497.6848 99999999.9999 0.0000 0.0000 8438.7301 99999999.9999 301.3028 99999999.9999 99999999.9999 299.5679 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242400 3.34269e+13 -2.73278e+08 2259.08 -4.69634e+13 7.70917e+07 -1428.5 3.72944e+13 3.94991e+07 13276.9 GPRESSURE: 242400 3.34269e+13 -2.73278e+08 2244.92 -4.69634e+13 7.70917e+07 -1432.26 3.72944e+13 3.94992e+07 13274.2 PRESSAVG: 242400 3.34269e+13 -2.73278e+08 2349.49 -4.69634e+13 7.70918e+07 -1152.7 3.72944e+13 3.94994e+07 14443.6 GPRESSAVG: 242400 3.34269e+13 -2.73278e+08 2341.33 -4.69634e+13 7.70918e+07 -1154.85 3.72944e+13 3.94994e+07 14441.6 ENERGY: 242400 7230.8255 13028.3689 5802.3435 98.9084 -31478.2662 99999999.9999 0.0000 0.0000 8450.6672 99999999.9999 301.7290 99999999.9999 99999999.9999 300.1357 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242450 3.34269e+13 -2.73279e+08 2468.65 -4.69634e+13 7.70924e+07 -1205.34 3.72944e+13 3.95007e+07 14290.7 GPRESSURE: 242450 3.34269e+13 -2.73279e+08 2453.28 -4.69634e+13 7.70925e+07 -1255.87 3.72944e+13 3.95008e+07 14254.6 PRESSAVG: 242450 3.34269e+13 -2.73279e+08 1693.62 -4.69634e+13 7.70914e+07 -1380.26 3.72944e+13 3.94985e+07 14115.6 GPRESSAVG: 242450 3.34269e+13 -2.73279e+08 1696.65 -4.69634e+13 7.70914e+07 -1382.95 3.72944e+13 3.94985e+07 14110.3 ENERGY: 242450 7218.9853 12970.9070 5839.5036 94.2926 -31509.5266 99999999.9999 0.0000 0.0000 8353.4703 99999999.9999 298.2587 99999999.9999 99999999.9999 299.6321 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242500 3.34269e+13 -2.73278e+08 1466.72 -4.69634e+13 7.70922e+07 -1237.72 3.72944e+13 3.94989e+07 14608.7 GPRESSURE: 242500 3.34269e+13 -2.73278e+08 1540.74 -4.69634e+13 7.70921e+07 -1240.36 3.72944e+13 3.94989e+07 14687.5 PRESSAVG: 242500 3.34269e+13 -2.73278e+08 1833.07 -4.69634e+13 7.70917e+07 -1279.34 3.72944e+13 3.94996e+07 14163.6 GPRESSAVG: 242500 3.34269e+13 -2.73278e+08 1833.81 -4.69634e+13 7.70917e+07 -1277.05 3.72944e+13 3.94996e+07 14162 TIMING: 242500 CPU: 8148.91, 0.0335738/step Wall: 8148.91, 0.0335738/step, 0.0792715 hours remaining, 71761 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242500 7212.3063 13007.1705 5872.9878 94.1968 -31468.6152 99999999.9999 0.0000 0.0000 8308.2811 99999999.9999 296.6452 99999999.9999 99999999.9999 298.1816 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242550 3.34269e+13 -2.73279e+08 1646.13 -4.69634e+13 7.70912e+07 -916.72 3.72944e+13 3.94994e+07 13436.5 GPRESSURE: 242550 3.34269e+13 -2.73279e+08 1622.56 -4.69634e+13 7.70912e+07 -877.023 3.72944e+13 3.94994e+07 13404.4 PRESSAVG: 242550 3.34269e+13 -2.73278e+08 1879.71 -4.69634e+13 7.70915e+07 -1282.71 3.72944e+13 3.94993e+07 14348.1 GPRESSAVG: 242550 3.34269e+13 -2.73278e+08 1885.89 -4.69634e+13 7.70915e+07 -1286.68 3.72944e+13 3.94993e+07 14346.8 ENERGY: 242550 7200.2568 13095.7255 5853.4556 97.2390 -31455.1353 99999999.9999 0.0000 0.0000 8350.6264 99999999.9999 298.1571 99999999.9999 99999999.9999 299.1031 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242600 3.34269e+13 -2.73278e+08 1575.36 -4.69634e+13 7.70913e+07 -1855.92 3.72944e+13 3.94992e+07 14072 GPRESSURE: 242600 3.34269e+13 -2.73278e+08 1536.47 -4.69634e+13 7.70913e+07 -1841.92 3.72944e+13 3.94992e+07 14104.7 PRESSAVG: 242600 3.34269e+13 -2.73279e+08 1946.13 -4.69634e+13 7.70913e+07 -1203.05 3.72944e+13 3.94995e+07 14329.3 GPRESSAVG: 242600 3.34269e+13 -2.73279e+08 1943.41 -4.69634e+13 7.70913e+07 -1198.13 3.72944e+13 3.94995e+07 14322.5 ENERGY: 242600 7206.6453 13065.6815 5808.3793 92.2824 -31473.1496 99999999.9999 0.0000 0.0000 8390.2804 99999999.9999 299.5730 99999999.9999 99999999.9999 299.9919 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242650 3.34269e+13 -2.73279e+08 2042.77 -4.69634e+13 7.70919e+07 -1451.94 3.72944e+13 3.94988e+07 15221.6 GPRESSURE: 242650 3.34269e+13 -2.73279e+08 2016.7 -4.69634e+13 7.70919e+07 -1400.01 3.72944e+13 3.94989e+07 15190.5 PRESSAVG: 242650 3.34269e+13 -2.73278e+08 1842.14 -4.69634e+13 7.7092e+07 -1283.44 3.72944e+13 3.94997e+07 14384.1 GPRESSAVG: 242650 3.34269e+13 -2.73278e+08 1841.82 -4.69634e+13 7.7092e+07 -1282.92 3.72944e+13 3.94997e+07 14381.4 ENERGY: 242650 7217.1620 12988.2725 5869.5372 94.6396 -31488.4927 99999999.9999 0.0000 0.0000 8445.6436 99999999.9999 301.5497 99999999.9999 99999999.9999 299.5367 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242700 3.34269e+13 -2.7328e+08 1744.25 -4.69634e+13 7.70915e+07 -1273.23 3.72944e+13 3.94993e+07 14749.7 GPRESSURE: 242700 3.34269e+13 -2.7328e+08 1755.38 -4.69634e+13 7.70914e+07 -1339.91 3.72944e+13 3.94993e+07 14726.2 PRESSAVG: 242700 3.34269e+13 -2.73279e+08 1677.44 -4.69634e+13 7.70911e+07 -1271.05 3.72944e+13 3.94993e+07 14195.8 GPRESSAVG: 242700 3.34269e+13 -2.73279e+08 1678.17 -4.69634e+13 7.70911e+07 -1265.44 3.72944e+13 3.94992e+07 14195 ENERGY: 242700 7217.9604 13095.2872 5821.7162 93.5197 -31457.3371 99999999.9999 0.0000 0.0000 8337.7675 99999999.9999 297.6980 99999999.9999 99999999.9999 301.4434 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242750 3.34269e+13 -2.73278e+08 1870.82 -4.69634e+13 7.70914e+07 -1360.95 3.72944e+13 3.9498e+07 15756.2 GPRESSURE: 242750 3.34269e+13 -2.73278e+08 1878.71 -4.69634e+13 7.70914e+07 -1322.33 3.72944e+13 3.94981e+07 15711.7 PRESSAVG: 242750 3.34269e+13 -2.73279e+08 1874.45 -4.69634e+13 7.70915e+07 -1473.76 3.72944e+13 3.94989e+07 14436.1 GPRESSAVG: 242750 3.34269e+13 -2.73279e+08 1870.3 -4.69634e+13 7.70915e+07 -1477.09 3.72944e+13 3.94989e+07 14425.1 ENERGY: 242750 7216.9821 13035.5797 5794.8003 95.1675 -31464.7013 99999999.9999 0.0000 0.0000 8431.0701 99999999.9999 301.0293 99999999.9999 99999999.9999 300.6005 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242800 3.34269e+13 -2.73278e+08 2036.94 -4.69634e+13 7.70912e+07 -1764.23 3.72944e+13 3.95008e+07 13503.5 GPRESSURE: 242800 3.34269e+13 -2.73278e+08 2004.12 -4.69634e+13 7.70912e+07 -1702.12 3.72944e+13 3.95007e+07 13529.1 PRESSAVG: 242800 3.34269e+13 -2.73279e+08 1925.31 -4.69634e+13 7.70912e+07 -1205.48 3.72944e+13 3.94993e+07 14364.8 GPRESSAVG: 242800 3.34269e+13 -2.73279e+08 1927.29 -4.69634e+13 7.70912e+07 -1200.27 3.72944e+13 3.94993e+07 14365.3 ENERGY: 242800 7173.0662 13033.7287 5818.6752 101.0350 -31495.7120 99999999.9999 0.0000 0.0000 8489.6454 99999999.9999 303.1208 99999999.9999 99999999.9999 301.0977 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242850 3.34269e+13 -2.73279e+08 3030.83 -4.69634e+13 7.70914e+07 -570.932 3.72944e+13 3.94992e+07 14250.5 GPRESSURE: 242850 3.34269e+13 -2.73279e+08 3028.77 -4.69634e+13 7.70914e+07 -617.442 3.72944e+13 3.94992e+07 14231.1 PRESSAVG: 242850 3.34269e+13 -2.73278e+08 2089.61 -4.69634e+13 7.70916e+07 -1390.8 3.72944e+13 3.94996e+07 14175.7 GPRESSAVG: 242850 3.34269e+13 -2.73278e+08 2088.75 -4.69634e+13 7.70915e+07 -1394.53 3.72944e+13 3.94996e+07 14169.4 ENERGY: 242850 7198.7661 12967.7890 5807.5359 105.4420 -31465.1657 99999999.9999 0.0000 0.0000 8507.4853 99999999.9999 303.7577 99999999.9999 99999999.9999 302.2228 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242900 3.34269e+13 -2.73278e+08 1114.78 -4.69634e+13 7.70916e+07 -1543.6 3.72944e+13 3.95002e+07 14183.5 GPRESSURE: 242900 3.34269e+13 -2.73278e+08 1163.41 -4.69634e+13 7.70915e+07 -1579.27 3.72944e+13 3.95001e+07 14220.7 PRESSAVG: 242900 3.34269e+13 -2.73278e+08 1976.94 -4.69634e+13 7.70921e+07 -1277.24 3.72944e+13 3.94995e+07 14542.7 GPRESSAVG: 242900 3.34269e+13 -2.73278e+08 1981 -4.69634e+13 7.7092e+07 -1282.55 3.72944e+13 3.94995e+07 14540.8 ENERGY: 242900 7205.6084 13047.7886 5823.4676 97.1791 -31509.2398 99999999.9999 0.0000 0.0000 8407.6350 99999999.9999 300.1926 99999999.9999 99999999.9999 301.0268 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 242950 3.34269e+13 -2.73279e+08 1337.37 -4.69634e+13 7.70915e+07 -1484.8 3.72944e+13 3.95013e+07 13934 GPRESSURE: 242950 3.34269e+13 -2.73279e+08 1325.21 -4.69634e+13 7.70915e+07 -1498.52 3.72944e+13 3.95013e+07 13885.1 PRESSAVG: 242950 3.34269e+13 -2.73279e+08 1454.26 -4.69634e+13 7.70914e+07 -1280.35 3.72944e+13 3.94995e+07 13901.5 GPRESSAVG: 242950 3.34269e+13 -2.73279e+08 1451.44 -4.69634e+13 7.70914e+07 -1278.61 3.72944e+13 3.94995e+07 13896.1 ENERGY: 242950 7155.1962 13044.2359 5809.1451 95.2758 -31503.7635 99999999.9999 0.0000 0.0000 8467.7048 99999999.9999 302.3374 99999999.9999 99999999.9999 301.8360 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243000 3.34269e+13 -2.73278e+08 1843.34 -4.69634e+13 7.70929e+07 -1488.96 3.72944e+13 3.94992e+07 14771.6 GPRESSURE: 243000 3.34269e+13 -2.73278e+08 1891.69 -4.69634e+13 7.70928e+07 -1544.41 3.72944e+13 3.94992e+07 14738.1 PRESSAVG: 243000 3.34269e+13 -2.73278e+08 1921.46 -4.69634e+13 7.7092e+07 -1506.49 3.72944e+13 3.94997e+07 14457.5 GPRESSAVG: 243000 3.34269e+13 -2.73278e+08 1920.49 -4.69634e+13 7.7092e+07 -1507.59 3.72944e+13 3.94997e+07 14452.3 TIMING: 243000 CPU: 8165.73, 0.0336451/step Wall: 8165.73, 0.0336451/step, 0.0747669 hours remaining, 71871 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243000 7185.0902 13015.9666 5837.2084 85.8475 -31499.3061 99999999.9999 0.0000 0.0000 8433.8462 99999999.9999 301.1285 99999999.9999 99999999.9999 300.1019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 WRITING COORDINATES TO DCD FILE AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243050 3.34269e+13 -2.73279e+08 2019.36 -4.69634e+13 7.70922e+07 -1569.91 3.72944e+13 3.94993e+07 15000.5 GPRESSURE: 243050 3.34269e+13 -2.73279e+08 2051.63 -4.69634e+13 7.70922e+07 -1543.88 3.72944e+13 3.94993e+07 14996.6 PRESSAVG: 243050 3.34269e+13 -2.73279e+08 1913.38 -4.69634e+13 7.70916e+07 -1264.09 3.72944e+13 3.94987e+07 14253 GPRESSAVG: 243050 3.34269e+13 -2.73279e+08 1914.64 -4.69634e+13 7.70916e+07 -1264.05 3.72944e+13 3.94987e+07 14249 ENERGY: 243050 7220.2705 13021.6507 5806.7060 95.3940 -31467.1148 99999999.9999 0.0000 0.0000 8428.3569 99999999.9999 300.9325 99999999.9999 99999999.9999 300.8170 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243100 3.34269e+13 -2.73278e+08 1469.67 -4.69634e+13 7.70915e+07 -1813.64 3.72944e+13 3.94995e+07 14147.1 GPRESSURE: 243100 3.34269e+13 -2.73278e+08 1460.02 -4.69634e+13 7.70915e+07 -1865.14 3.72944e+13 3.94995e+07 14144.6 PRESSAVG: 243100 3.34269e+13 -2.73279e+08 1907.44 -4.69634e+13 7.70912e+07 -1190.16 3.72944e+13 3.94993e+07 14304.3 GPRESSAVG: 243100 3.34269e+13 -2.73279e+08 1907.23 -4.69634e+13 7.70912e+07 -1189.81 3.72944e+13 3.94993e+07 14300.5 ENERGY: 243100 7178.8523 13111.1221 5801.4460 85.9148 -31478.9841 99999999.9999 0.0000 0.0000 8459.2259 99999999.9999 302.0346 99999999.9999 99999999.9999 301.4558 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243150 3.34269e+13 -2.73279e+08 1763.91 -4.69634e+13 7.70914e+07 -1013.86 3.72944e+13 3.94978e+07 12578.8 GPRESSURE: 243150 3.34269e+13 -2.73279e+08 1769.98 -4.69634e+13 7.70914e+07 -985.456 3.72944e+13 3.94978e+07 12563.5 PRESSAVG: 243150 3.34269e+13 -2.73279e+08 1983.95 -4.69634e+13 7.70918e+07 -1224.53 3.72944e+13 3.94993e+07 14255.4 GPRESSAVG: 243150 3.34269e+13 -2.73279e+08 1984.99 -4.69634e+13 7.70917e+07 -1221.81 3.72944e+13 3.94993e+07 14254.9 ENERGY: 243150 7187.8175 13085.2566 5806.9952 86.0813 -31498.7526 99999999.9999 0.0000 0.0000 8434.7049 99999999.9999 301.1591 99999999.9999 99999999.9999 300.2608 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243200 3.34269e+13 -2.73278e+08 3333.82 -4.69634e+13 7.70911e+07 -1305.29 3.72944e+13 3.95014e+07 13951 GPRESSURE: 243200 3.34269e+13 -2.73278e+08 3362.49 -4.69634e+13 7.7091e+07 -1389.45 3.72944e+13 3.95014e+07 14002.4 PRESSAVG: 243200 3.34269e+13 -2.73279e+08 2187.6 -4.69634e+13 7.70915e+07 -1034.11 3.72944e+13 3.94991e+07 14309.2 GPRESSAVG: 243200 3.34269e+13 -2.73279e+08 2187.88 -4.69634e+13 7.70915e+07 -1033.66 3.72944e+13 3.94991e+07 14305.1 ENERGY: 243200 7153.2106 13102.1704 5857.6951 102.8028 -31508.0743 99999999.9999 0.0000 0.0000 8394.3527 99999999.9999 299.7184 99999999.9999 99999999.9999 301.4120 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243250 3.34269e+13 -2.73278e+08 2091.66 -4.69634e+13 7.70915e+07 -1804.63 3.72944e+13 3.94987e+07 13304.1 GPRESSURE: 243250 3.34269e+13 -2.73278e+08 2132.25 -4.69634e+13 7.70915e+07 -1782.57 3.72944e+13 3.94987e+07 13287.1 PRESSAVG: 243250 3.34269e+13 -2.73278e+08 1834.4 -4.69634e+13 7.70917e+07 -1437.81 3.72944e+13 3.94997e+07 13948.9 GPRESSAVG: 243250 3.34269e+13 -2.73278e+08 1840.19 -4.69634e+13 7.70917e+07 -1437.19 3.72944e+13 3.94997e+07 13946.2 ENERGY: 243250 7207.1412 13025.3710 5807.8873 100.2868 -31457.5520 99999999.9999 0.0000 0.0000 8342.2230 99999999.9999 297.8571 99999999.9999 99999999.9999 299.9956 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243300 3.34269e+13 -2.73279e+08 1677.12 -4.69634e+13 7.70917e+07 -1779.51 3.72944e+13 3.94992e+07 15063.4 GPRESSURE: 243300 3.34269e+13 -2.73279e+08 1614.77 -4.69634e+13 7.70916e+07 -1753.95 3.72944e+13 3.94992e+07 15112.8 PRESSAVG: 243300 3.34269e+13 -2.73279e+08 1954.12 -4.69634e+13 7.70917e+07 -1433.25 3.72944e+13 3.94991e+07 14104.2 GPRESSAVG: 243300 3.34269e+13 -2.73279e+08 1945.32 -4.69634e+13 7.70917e+07 -1436.89 3.72944e+13 3.94991e+07 14101.3 ENERGY: 243300 7206.3716 13144.2616 5803.3795 96.7135 -31520.2650 99999999.9999 0.0000 0.0000 8372.4151 99999999.9999 298.9351 99999999.9999 99999999.9999 300.0001 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243350 3.34269e+13 -2.73279e+08 1772.88 -4.69634e+13 7.70914e+07 -1296.42 3.72944e+13 3.94993e+07 14656.6 GPRESSURE: 243350 3.34269e+13 -2.73279e+08 1788.04 -4.69634e+13 7.70914e+07 -1344.96 3.72944e+13 3.94993e+07 14601.9 PRESSAVG: 243350 3.34269e+13 -2.73278e+08 1852.57 -4.69634e+13 7.70915e+07 -1175.39 3.72944e+13 3.94992e+07 14303.3 GPRESSAVG: 243350 3.34269e+13 -2.73278e+08 1857.62 -4.69634e+13 7.70915e+07 -1175.32 3.72944e+13 3.94992e+07 14297.5 ENERGY: 243350 7211.8478 13035.7357 5780.9579 87.8342 -31483.4647 99999999.9999 0.0000 0.0000 8440.9118 99999999.9999 301.3807 99999999.9999 99999999.9999 300.3731 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243400 3.34269e+13 -2.73279e+08 2262.04 -4.69634e+13 7.70914e+07 -1245.15 3.72944e+13 3.95006e+07 13357.8 GPRESSURE: 243400 3.34269e+13 -2.73279e+08 2206.4 -4.69634e+13 7.70914e+07 -1158.27 3.72944e+13 3.95006e+07 13381.5 PRESSAVG: 243400 3.34269e+13 -2.73279e+08 1937.13 -4.69634e+13 7.70914e+07 -1164.94 3.72944e+13 3.94997e+07 14498 GPRESSAVG: 243400 3.34269e+13 -2.73279e+08 1935.96 -4.69634e+13 7.70913e+07 -1166.11 3.72944e+13 3.94997e+07 14492.5 ENERGY: 243400 7155.0207 13070.4891 5815.2540 93.0988 -31504.1214 99999999.9999 0.0000 0.0000 8395.8578 99999999.9999 299.7721 99999999.9999 99999999.9999 300.1152 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243450 3.34269e+13 -2.73278e+08 1711.23 -4.69634e+13 7.7092e+07 -1256.33 3.72944e+13 3.94987e+07 14788 GPRESSURE: 243450 3.34269e+13 -2.73278e+08 1684.49 -4.69634e+13 7.70921e+07 -1269.97 3.72944e+13 3.94988e+07 14817.1 PRESSAVG: 243450 3.34269e+13 -2.73279e+08 1839.11 -4.69634e+13 7.70914e+07 -1281.85 3.72944e+13 3.94994e+07 14409.6 GPRESSAVG: 243450 3.34269e+13 -2.73279e+08 1837.32 -4.69634e+13 7.70914e+07 -1279.36 3.72944e+13 3.94994e+07 14408.5 ENERGY: 243450 7180.0623 13159.9316 5799.7280 95.2072 -31518.4850 99999999.9999 0.0000 0.0000 8356.6864 99999999.9999 298.3735 99999999.9999 99999999.9999 299.7961 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243500 3.34269e+13 -2.73279e+08 1787.64 -4.69634e+13 7.70913e+07 -701.362 3.72944e+13 3.94991e+07 14727.8 GPRESSURE: 243500 3.34269e+13 -2.73279e+08 1746.38 -4.69634e+13 7.70913e+07 -628.375 3.72944e+13 3.9499e+07 14742.6 PRESSAVG: 243500 3.34269e+13 -2.73278e+08 1985.97 -4.69634e+13 7.70912e+07 -1247.05 3.72944e+13 3.94994e+07 14431.2 GPRESSAVG: 243500 3.34269e+13 -2.73278e+08 1988.86 -4.69634e+13 7.70912e+07 -1248.81 3.72944e+13 3.94994e+07 14425 TIMING: 243500 CPU: 8182.45, 0.033444/step Wall: 8182.45, 0.033444/step, 0.0696749 hours remaining, 71772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243500 7176.5484 13012.5124 5801.1148 89.1069 -31535.9357 99999999.9999 0.0000 0.0000 8437.3558 99999999.9999 301.2538 99999999.9999 99999999.9999 300.0533 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243550 3.34269e+13 -2.73279e+08 1821.77 -4.69634e+13 7.70916e+07 -1439.79 3.72944e+13 3.94983e+07 14502.7 GPRESSURE: 243550 3.34269e+13 -2.73279e+08 1845.28 -4.69634e+13 7.70916e+07 -1499.74 3.72944e+13 3.94981e+07 14452.2 PRESSAVG: 243550 3.34269e+13 -2.73278e+08 1668.29 -4.69634e+13 7.70919e+07 -960.497 3.72944e+13 3.94992e+07 14203 GPRESSAVG: 243550 3.34269e+13 -2.73278e+08 1667.93 -4.69634e+13 7.70919e+07 -963.255 3.72944e+13 3.94992e+07 14197.7 ENERGY: 243550 7194.1186 13047.9559 5771.6009 97.4301 -31506.3825 99999999.9999 0.0000 0.0000 8370.8217 99999999.9999 298.8782 99999999.9999 99999999.9999 300.2172 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243600 3.34269e+13 -2.73279e+08 2251.68 -4.69634e+13 7.70916e+07 -1590.46 3.72944e+13 3.94997e+07 13979.6 GPRESSURE: 243600 3.34269e+13 -2.73279e+08 2265.35 -4.69634e+13 7.70916e+07 -1571.17 3.72944e+13 3.94997e+07 13913 PRESSAVG: 243600 3.34269e+13 -2.73279e+08 1869.42 -4.69634e+13 7.70919e+07 -1354.56 3.72944e+13 3.94991e+07 14503.9 GPRESSAVG: 243600 3.34269e+13 -2.73279e+08 1868.02 -4.69634e+13 7.70919e+07 -1350.38 3.72944e+13 3.94991e+07 14502 ENERGY: 243600 7229.7376 12993.6103 5796.2320 89.6262 -31501.2985 99999999.9999 0.0000 0.0000 8411.6659 99999999.9999 300.3365 99999999.9999 99999999.9999 299.2193 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243650 3.34269e+13 -2.73278e+08 2599.17 -4.69634e+13 7.70923e+07 -806.008 3.72944e+13 3.94994e+07 14530.8 GPRESSURE: 243650 3.34269e+13 -2.73278e+08 2612.99 -4.69634e+13 7.70923e+07 -828.836 3.72944e+13 3.94994e+07 14492.8 PRESSAVG: 243650 3.34269e+13 -2.73278e+08 1799.58 -4.69634e+13 7.70916e+07 -1219.52 3.72944e+13 3.9499e+07 14030.1 GPRESSAVG: 243650 3.34269e+13 -2.73278e+08 1801.38 -4.69634e+13 7.70916e+07 -1222.06 3.72944e+13 3.9499e+07 14022.5 ENERGY: 243650 7212.1775 13080.8379 5785.1764 90.9638 -31487.5918 99999999.9999 0.0000 0.0000 8267.2958 99999999.9999 295.1818 99999999.9999 99999999.9999 299.0381 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243700 3.34269e+13 -2.73279e+08 2576.9 -4.69634e+13 7.70913e+07 -1630.1 3.72944e+13 3.94987e+07 14178.5 GPRESSURE: 243700 3.34269e+13 -2.73279e+08 2665.37 -4.69634e+13 7.70913e+07 -1643.88 3.72944e+13 3.94987e+07 14157.6 PRESSAVG: 243700 3.34269e+13 -2.73279e+08 1958.85 -4.69634e+13 7.70919e+07 -1228.27 3.72944e+13 3.94996e+07 14153.7 GPRESSAVG: 243700 3.34269e+13 -2.73279e+08 1962.61 -4.69634e+13 7.70919e+07 -1229.3 3.72944e+13 3.94996e+07 14150.5 ENERGY: 243700 7159.0676 13034.9815 5818.0777 86.7358 -31490.5430 99999999.9999 0.0000 0.0000 8370.2746 99999999.9999 298.8586 99999999.9999 99999999.9999 297.9758 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243750 3.34269e+13 -2.73278e+08 1210.48 -4.69634e+13 7.70909e+07 -426.126 3.72944e+13 3.95005e+07 14899.3 GPRESSURE: 243750 3.34269e+13 -2.73278e+08 1204.88 -4.69634e+13 7.7091e+07 -399.818 3.72944e+13 3.95005e+07 14835.5 PRESSAVG: 243750 3.34269e+13 -2.73279e+08 1859.53 -4.69634e+13 7.70913e+07 -1273.26 3.72944e+13 3.94994e+07 14298.3 GPRESSAVG: 243750 3.34269e+13 -2.73279e+08 1855.82 -4.69634e+13 7.70913e+07 -1278.2 3.72944e+13 3.94994e+07 14296 ENERGY: 243750 7206.5411 13051.5206 5830.2605 100.1083 -31523.7288 99999999.9999 0.0000 0.0000 8353.1097 99999999.9999 298.2458 99999999.9999 99999999.9999 298.4239 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243800 3.34269e+13 -2.73279e+08 2118.21 -4.69634e+13 7.70921e+07 -1208.76 3.72944e+13 3.94983e+07 14606.1 GPRESSURE: 243800 3.34269e+13 -2.73279e+08 2156.18 -4.69634e+13 7.70921e+07 -1167.83 3.72944e+13 3.94983e+07 14662.1 PRESSAVG: 243800 3.34269e+13 -2.73279e+08 1869.99 -4.69634e+13 7.70919e+07 -1037.39 3.72944e+13 3.94994e+07 14319.8 GPRESSAVG: 243800 3.34269e+13 -2.73279e+08 1871.74 -4.69634e+13 7.70919e+07 -1031.84 3.72944e+13 3.94994e+07 14316.9 ENERGY: 243800 7134.6209 13052.9432 5823.0701 84.2472 -31542.3003 99999999.9999 0.0000 0.0000 8391.5055 99999999.9999 299.6167 99999999.9999 99999999.9999 299.6634 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243850 3.34269e+13 -2.73279e+08 2578.99 -4.69634e+13 7.70913e+07 -1109.23 3.72944e+13 3.94996e+07 13773.1 GPRESSURE: 243850 3.34269e+13 -2.73279e+08 2544.86 -4.69634e+13 7.70913e+07 -1061.05 3.72944e+13 3.94996e+07 13853.4 PRESSAVG: 243850 3.34269e+13 -2.73279e+08 1954.83 -4.69634e+13 7.70915e+07 -1007.95 3.72944e+13 3.94991e+07 14224.2 GPRESSAVG: 243850 3.34269e+13 -2.73279e+08 1953.48 -4.69634e+13 7.70915e+07 -1005.26 3.72944e+13 3.94991e+07 14225 ENERGY: 243850 7114.9853 13102.0818 5849.3242 90.5745 -31481.1858 99999999.9999 0.0000 0.0000 8326.7961 99999999.9999 297.3063 99999999.9999 99999999.9999 297.8509 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243900 3.34269e+13 -2.73278e+08 1994.61 -4.69634e+13 7.70916e+07 -1260.71 3.72944e+13 3.94982e+07 14563 GPRESSURE: 243900 3.34269e+13 -2.73278e+08 1956.22 -4.69634e+13 7.70917e+07 -1367.62 3.72944e+13 3.94982e+07 14505.4 PRESSAVG: 243900 3.34269e+13 -2.73278e+08 1773.66 -4.69634e+13 7.70915e+07 -1430.84 3.72944e+13 3.94993e+07 14103.6 GPRESSAVG: 243900 3.34269e+13 -2.73278e+08 1769.73 -4.69634e+13 7.70915e+07 -1438.06 3.72944e+13 3.94993e+07 14099.9 ENERGY: 243900 7169.3353 13029.8059 5822.5501 87.3549 -31493.1241 99999999.9999 0.0000 0.0000 8310.9250 99999999.9999 296.7396 99999999.9999 99999999.9999 298.3178 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 243950 3.34269e+13 -2.73278e+08 2122.47 -4.69634e+13 7.70919e+07 -2004.73 3.72944e+13 3.94989e+07 13649.3 GPRESSURE: 243950 3.34269e+13 -2.73278e+08 2215.56 -4.69634e+13 7.70919e+07 -1988.22 3.72944e+13 3.9499e+07 13581.4 PRESSAVG: 243950 3.34269e+13 -2.73279e+08 2095.3 -4.69634e+13 7.70918e+07 -1401.22 3.72944e+13 3.94994e+07 14097.1 GPRESSAVG: 243950 3.34269e+13 -2.73279e+08 2100.33 -4.69634e+13 7.70918e+07 -1396.96 3.72944e+13 3.94994e+07 14089.3 ENERGY: 243950 7127.7857 13039.2827 5845.3166 91.7762 -31501.0047 99999999.9999 0.0000 0.0000 8292.1375 99999999.9999 296.0688 99999999.9999 99999999.9999 296.9938 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 244000 3.34269e+13 -2.73279e+08 2283.92 -4.69634e+13 7.70909e+07 -1390.98 3.72944e+13 3.94992e+07 15617.6 GPRESSURE: 244000 3.34269e+13 -2.73279e+08 2230.49 -4.69634e+13 7.70909e+07 -1402.51 3.72944e+13 3.94993e+07 15606.2 PRESSAVG: 244000 3.34269e+13 -2.73278e+08 1880.85 -4.69634e+13 7.70913e+07 -1184.42 3.72944e+13 3.94998e+07 14472.6 GPRESSAVG: 244000 3.34269e+13 -2.73278e+08 1875.76 -4.69634e+13 7.70913e+07 -1187.35 3.72944e+13 3.94998e+07 14469 TIMING: 244000 CPU: 8199.25, 0.0335888/step Wall: 8199.25, 0.0335888/step, 0.0653116 hours remaining, 71978 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244000 7222.5120 13063.3119 5800.5156 91.2180 -31476.0309 99999999.9999 0.0000 0.0000 8247.1868 99999999.9999 294.4638 99999999.9999 99999999.9999 296.8238 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 PRESSURE: 244050 3.34269e+13 -2.73278e+08 1757.66 -4.69634e+13 7.70912e+07 -622.734 3.72944e+13 3.95002e+07 14167 GPRESSURE: 244050 3.34269e+13 -2.73279e+08 1832.92 -4.69634e+13 7.70912e+07 -611.744 3.72944e+13 3.95e+07 14177.9 PRESSAVG: 244050 3.34269e+13 -2.73279e+08 1974.84 -4.69634e+13 7.70913e+07 -1259.61 3.72944e+13 3.94993e+07 14641.9 GPRESSAVG: 244050 3.34269e+13 -2.73279e+08 1977.34 -4.69634e+13 7.70913e+07 -1257.27 3.72944e+13 3.94993e+07 14640.6 ENERGY: 244050 7175.0266 12931.7023 5826.3934 84.5615 -31459.7237 99999999.9999 0.0000 0.0000 8309.9801 99999999.9999 296.7058 99999999.9999 99999999.9999 296.6394 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244100 3.34269e+13 -2.7328e+08 1495.51 -4.69634e+13 7.70925e+07 -1778.11 3.72944e+13 3.9499e+07 13595.4 GPRESSURE: 244100 3.34269e+13 -2.7328e+08 1505.2 -4.69634e+13 7.70925e+07 -1847.62 3.72944e+13 3.9499e+07 13632.1 PRESSAVG: 244100 3.34269e+13 -2.73279e+08 1731.47 -4.69634e+13 7.70919e+07 -1259.49 3.72944e+13 3.94991e+07 14254.9 GPRESSAVG: 244100 3.34269e+13 -2.73279e+08 1731.04 -4.69634e+13 7.70919e+07 -1261.99 3.72944e+13 3.94991e+07 14252.9 ENERGY: 244100 7209.0713 12934.5253 5776.3186 86.9351 -31495.1872 99999999.9999 0.0000 0.0000 8344.6615 99999999.9999 297.9441 99999999.9999 99999999.9999 297.0569 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244150 3.34269e+13 -2.73279e+08 1784.25 -4.69634e+13 7.70917e+07 -1609.07 3.72944e+13 3.95e+07 14178.2 GPRESSURE: 244150 3.34269e+13 -2.73279e+08 1785.14 -4.69634e+13 7.70918e+07 -1668.04 3.72944e+13 3.95001e+07 14196.3 PRESSAVG: 244150 3.34269e+13 -2.73279e+08 1903.36 -4.69634e+13 7.70917e+07 -1340.86 3.72944e+13 3.94993e+07 14344.9 GPRESSAVG: 244150 3.34269e+13 -2.73279e+08 1905.08 -4.69634e+13 7.70917e+07 -1339.72 3.72944e+13 3.94993e+07 14341.7 ENERGY: 244150 7183.5552 12878.0963 5823.4169 87.5519 -31462.1917 99999999.9999 0.0000 0.0000 8349.5281 99999999.9999 298.1179 99999999.9999 99999999.9999 296.2779 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244200 3.34269e+13 -2.73279e+08 2454.3 -4.69634e+13 7.70908e+07 -1318.32 3.72944e+13 3.95001e+07 13540.8 GPRESSURE: 244200 3.34269e+13 -2.73279e+08 2441.61 -4.69634e+13 7.70908e+07 -1193.11 3.72944e+13 3.95001e+07 13546.1 PRESSAVG: 244200 3.34269e+13 -2.73279e+08 2109.72 -4.69634e+13 7.70913e+07 -1295.52 3.72944e+13 3.94992e+07 14186.8 GPRESSAVG: 244200 3.34269e+13 -2.73279e+08 2106.38 -4.69634e+13 7.70913e+07 -1290.8 3.72944e+13 3.94992e+07 14181.8 ENERGY: 244200 7153.8852 13097.4100 5805.8404 93.4872 -31509.4273 99999999.9999 0.0000 0.0000 8202.1893 99999999.9999 292.8572 99999999.9999 99999999.9999 295.1179 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244250 3.34269e+13 -2.73278e+08 1603.52 -4.69634e+13 7.7091e+07 -835.143 3.72944e+13 3.95e+07 14263.1 GPRESSURE: 244250 3.34269e+13 -2.73278e+08 1590.69 -4.69634e+13 7.70909e+07 -863.986 3.72944e+13 3.94999e+07 14304.2 PRESSAVG: 244250 3.34269e+13 -2.73278e+08 1852.41 -4.69634e+13 7.70912e+07 -1317.89 3.72944e+13 3.94999e+07 14263.6 GPRESSAVG: 244250 3.34269e+13 -2.73278e+08 1848.91 -4.69634e+13 7.70912e+07 -1318.79 3.72944e+13 3.94999e+07 14266.1 ENERGY: 244250 7166.6972 12963.6338 5823.1738 97.2218 -31504.4946 99999999.9999 0.0000 0.0000 8300.1299 99999999.9999 296.3541 99999999.9999 99999999.9999 296.1487 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244300 3.34269e+13 -2.73278e+08 2258.31 -4.69634e+13 7.70912e+07 -1241.02 3.72944e+13 3.94998e+07 13829.6 GPRESSURE: 244300 3.34269e+13 -2.73278e+08 2283.9 -4.69634e+13 7.70912e+07 -1243.93 3.72944e+13 3.94998e+07 13889.4 PRESSAVG: 244300 3.34269e+13 -2.73278e+08 1782.55 -4.69634e+13 7.70918e+07 -1227.13 3.72944e+13 3.94994e+07 14251.3 GPRESSAVG: 244300 3.34269e+13 -2.73278e+08 1788.69 -4.69634e+13 7.70917e+07 -1226.2 3.72944e+13 3.94994e+07 14249.3 ENERGY: 244300 7183.2032 12953.0441 5863.1648 99.5927 -31470.6030 99999999.9999 0.0000 0.0000 8216.8302 99999999.9999 293.3800 99999999.9999 99999999.9999 294.3856 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244350 3.34269e+13 -2.73278e+08 2042.63 -4.69634e+13 7.70909e+07 -1548.01 3.72944e+13 3.94982e+07 14984.1 GPRESSURE: 244350 3.34269e+13 -2.73278e+08 1997.27 -4.69634e+13 7.70909e+07 -1586.49 3.72944e+13 3.94982e+07 15001.3 PRESSAVG: 244350 3.34269e+13 -2.73279e+08 1991.85 -4.69634e+13 7.70916e+07 -1131.72 3.72944e+13 3.94992e+07 14411.9 GPRESSAVG: 244350 3.34269e+13 -2.73279e+08 1991.8 -4.69634e+13 7.70916e+07 -1133.64 3.72944e+13 3.94993e+07 14405.7 ENERGY: 244350 7136.4030 13022.5368 5826.4780 87.7536 -31512.7454 99999999.9999 0.0000 0.0000 8289.5030 99999999.9999 295.9747 99999999.9999 99999999.9999 295.9223 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 8238.63 LOAD: AVG 3.03593 MAX 3.16876 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.994438 LDB: TIME 8238.63 LOAD: AVG 3.03593 MAX 3.08723 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.994438 PRESSURE: 244400 3.34269e+13 -2.73278e+08 2714.36 -4.69634e+13 7.70907e+07 -1718.21 3.72944e+13 3.94977e+07 14693.9 GPRESSURE: 244400 3.34269e+13 -2.73278e+08 2747.99 -4.69634e+13 7.70907e+07 -1589.51 3.72944e+13 3.94978e+07 14690.9 PRESSAVG: 244400 3.34269e+13 -2.73278e+08 1712.73 -4.69634e+13 7.7091e+07 -1249.24 3.72944e+13 3.94989e+07 13965.9 GPRESSAVG: 244400 3.34269e+13 -2.73278e+08 1711.09 -4.69634e+13 7.7091e+07 -1250.22 3.72944e+13 3.94989e+07 13964.1 ENERGY: 244400 7162.3454 12991.1978 5782.4458 92.2982 -31490.3615 99999999.9999 0.0000 0.0000 8399.1007 99999999.9999 299.8879 99999999.9999 99999999.9999 297.1070 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244450 3.34269e+13 -2.73279e+08 1934.26 -4.69634e+13 7.70917e+07 -1344.66 3.72944e+13 3.94998e+07 14649.6 GPRESSURE: 244450 3.34269e+13 -2.73279e+08 1945.17 -4.69634e+13 7.70917e+07 -1272.47 3.72944e+13 3.94998e+07 14636 PRESSAVG: 244450 3.34269e+13 -2.73278e+08 2003.29 -4.69634e+13 7.70918e+07 -1325.18 3.72944e+13 3.94998e+07 14387.2 GPRESSAVG: 244450 3.34269e+13 -2.73278e+08 2007.31 -4.69634e+13 7.70918e+07 -1321.9 3.72944e+13 3.94998e+07 14384.5 ENERGY: 244450 7173.0090 13019.5807 5840.6992 88.6712 -31491.7255 99999999.9999 0.0000 0.0000 8249.4057 99999999.9999 294.5431 99999999.9999 99999999.9999 296.5473 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244500 3.34269e+13 -2.73279e+08 1900.49 -4.69634e+13 7.70913e+07 -1078.05 3.72944e+13 3.94989e+07 15086.4 GPRESSURE: 244500 3.34269e+13 -2.73279e+08 1893.9 -4.69634e+13 7.70913e+07 -1060.57 3.72944e+13 3.94988e+07 15021.5 PRESSAVG: 244500 3.34269e+13 -2.73279e+08 1823.81 -4.69634e+13 7.70914e+07 -1281.69 3.72944e+13 3.94991e+07 14494.5 GPRESSAVG: 244500 3.34269e+13 -2.73279e+08 1824.54 -4.69634e+13 7.70914e+07 -1280.54 3.72944e+13 3.94991e+07 14489.3 TIMING: 244500 CPU: 8216.05, 0.0336/step Wall: 8216.05, 0.0336/step, 0.0606666 hours remaining, 71770 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244500 7136.7393 12929.3096 5853.9087 99.2161 -31508.2695 99999999.9999 0.0000 0.0000 8366.8358 99999999.9999 298.7359 99999999.9999 99999999.9999 296.2880 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244550 3.34269e+13 -2.73279e+08 2153.22 -4.69634e+13 7.7091e+07 -1569.14 3.72944e+13 3.94998e+07 13990.5 GPRESSURE: 244550 3.34269e+13 -2.73279e+08 2167.2 -4.69634e+13 7.7091e+07 -1541.38 3.72944e+13 3.94999e+07 13996.1 PRESSAVG: 244550 3.34269e+13 -2.73279e+08 1888.59 -4.69634e+13 7.70916e+07 -1090.58 3.72944e+13 3.94996e+07 14216.4 GPRESSAVG: 244550 3.34269e+13 -2.73279e+08 1888.68 -4.69634e+13 7.70916e+07 -1089.58 3.72944e+13 3.94996e+07 14214.7 ENERGY: 244550 7204.4405 12986.8803 5812.9116 81.1818 -31469.0884 99999999.9999 0.0000 0.0000 8354.6642 99999999.9999 298.3013 99999999.9999 99999999.9999 296.8885 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244600 3.34269e+13 -2.73278e+08 1571 -4.69634e+13 7.70915e+07 -1004.57 3.72944e+13 3.95004e+07 14451.2 GPRESSURE: 244600 3.34269e+13 -2.73278e+08 1590.55 -4.69634e+13 7.70916e+07 -1019.44 3.72944e+13 3.95004e+07 14453.3 PRESSAVG: 244600 3.34269e+13 -2.73279e+08 1917.45 -4.69634e+13 7.70913e+07 -1235.39 3.72944e+13 3.94994e+07 14560.9 GPRESSAVG: 244600 3.34269e+13 -2.73279e+08 1918.59 -4.69634e+13 7.70913e+07 -1237.66 3.72944e+13 3.94994e+07 14556.9 ENERGY: 244600 7172.1222 13088.4691 5819.1849 91.5943 -31502.8367 99999999.9999 0.0000 0.0000 8357.0128 99999999.9999 298.3851 99999999.9999 99999999.9999 298.5825 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244650 3.34269e+13 -2.73279e+08 2440.71 -4.69634e+13 7.70917e+07 -1509.31 3.72944e+13 3.94993e+07 14893.5 GPRESSURE: 244650 3.34269e+13 -2.73279e+08 2410.2 -4.69634e+13 7.70917e+07 -1467.25 3.72944e+13 3.94993e+07 14837.4 PRESSAVG: 244650 3.34269e+13 -2.73278e+08 1612.63 -4.69634e+13 7.70916e+07 -1143.1 3.72944e+13 3.94993e+07 14169.1 GPRESSAVG: 244650 3.34269e+13 -2.73278e+08 1609.44 -4.69634e+13 7.70916e+07 -1137.88 3.72944e+13 3.94993e+07 14168.2 ENERGY: 244650 7209.6996 13097.9634 5841.4535 91.3033 -31460.8038 99999999.9999 0.0000 0.0000 8341.6703 99999999.9999 297.8373 99999999.9999 99999999.9999 298.7037 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244700 3.34269e+13 -2.73279e+08 2530.36 -4.69634e+13 7.70912e+07 -2177.66 3.72944e+13 3.95002e+07 15449.2 GPRESSURE: 244700 3.34269e+13 -2.73279e+08 2560.85 -4.69634e+13 7.70912e+07 -2139.16 3.72944e+13 3.95001e+07 15417.5 PRESSAVG: 244700 3.34269e+13 -2.73278e+08 2109.91 -4.69634e+13 7.70915e+07 -1562.52 3.72944e+13 3.94991e+07 14354.8 GPRESSAVG: 244700 3.34269e+13 -2.73278e+08 2109.44 -4.69634e+13 7.70915e+07 -1565.42 3.72944e+13 3.94991e+07 14350.2 ENERGY: 244700 7235.6234 13075.0345 5788.7265 95.9920 -31488.3191 99999999.9999 0.0000 0.0000 8399.4058 99999999.9999 299.8988 99999999.9999 99999999.9999 299.6832 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244750 3.34269e+13 -2.73278e+08 1578.28 -4.69634e+13 7.70919e+07 -1142.98 3.72944e+13 3.94982e+07 13843.6 GPRESSURE: 244750 3.34269e+13 -2.73278e+08 1547.69 -4.69634e+13 7.70918e+07 -1218.36 3.72944e+13 3.94983e+07 13796 PRESSAVG: 244750 3.34269e+13 -2.73278e+08 1806.26 -4.69634e+13 7.7092e+07 -1349.97 3.72944e+13 3.94997e+07 14504 GPRESSAVG: 244750 3.34269e+13 -2.73278e+08 1809.27 -4.69634e+13 7.7092e+07 -1351.89 3.72944e+13 3.94997e+07 14498 ENERGY: 244750 7189.8885 13076.1854 5811.8606 89.4015 -31464.7665 99999999.9999 0.0000 0.0000 8446.3796 99999999.9999 301.5760 99999999.9999 99999999.9999 300.8866 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244800 3.34269e+13 -2.7328e+08 1910.27 -4.69634e+13 7.70907e+07 -354.448 3.72944e+13 3.94981e+07 14236.2 GPRESSURE: 244800 3.34269e+13 -2.7328e+08 1884.99 -4.69634e+13 7.70908e+07 -405.339 3.72944e+13 3.94982e+07 14236.3 PRESSAVG: 244800 3.34269e+13 -2.73279e+08 1924.76 -4.69634e+13 7.70915e+07 -1070.48 3.72944e+13 3.94996e+07 14159.8 GPRESSAVG: 244800 3.34269e+13 -2.73279e+08 1922.63 -4.69634e+13 7.70915e+07 -1072.17 3.72944e+13 3.94996e+07 14159 ENERGY: 244800 7218.3577 13035.6654 5829.8561 96.1121 -31478.8162 99999999.9999 0.0000 0.0000 8383.5432 99999999.9999 299.3324 99999999.9999 99999999.9999 301.1895 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244850 3.34269e+13 -2.73278e+08 1603.07 -4.69634e+13 7.7091e+07 -952.49 3.72944e+13 3.95001e+07 15191 GPRESSURE: 244850 3.34269e+13 -2.73278e+08 1713.56 -4.69634e+13 7.7091e+07 -949.02 3.72944e+13 3.95002e+07 15214.7 PRESSAVG: 244850 3.34269e+13 -2.73279e+08 1787.34 -4.69634e+13 7.70916e+07 -1232.49 3.72944e+13 3.94992e+07 14195.2 GPRESSAVG: 244850 3.34269e+13 -2.73279e+08 1788.71 -4.69634e+13 7.70916e+07 -1226.59 3.72944e+13 3.94992e+07 14191.8 ENERGY: 244850 7206.9367 13116.8048 5792.9160 89.3691 -31499.5701 99999999.9999 0.0000 0.0000 8411.8278 99999999.9999 300.3423 99999999.9999 99999999.9999 300.7522 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244900 3.34269e+13 -2.73278e+08 2160.39 -4.69634e+13 7.7092e+07 -1386.9 3.72944e+13 3.94993e+07 14016.5 GPRESSURE: 244900 3.34269e+13 -2.73278e+08 2127.36 -4.69634e+13 7.7092e+07 -1352.38 3.72944e+13 3.94992e+07 14026.1 PRESSAVG: 244900 3.34269e+13 -2.73279e+08 1815.68 -4.69634e+13 7.70917e+07 -1259.22 3.72944e+13 3.9499e+07 14410.1 GPRESSAVG: 244900 3.34269e+13 -2.73279e+08 1812.79 -4.69634e+13 7.70917e+07 -1257.59 3.72944e+13 3.9499e+07 14406.3 ENERGY: 244900 7175.2818 13049.7577 5769.9700 81.0940 -31479.5686 99999999.9999 0.0000 0.0000 8449.7357 99999999.9999 301.6958 99999999.9999 99999999.9999 301.0435 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 244950 3.34269e+13 -2.73279e+08 2036.68 -4.69634e+13 7.70919e+07 -1222.76 3.72944e+13 3.94988e+07 13064.9 GPRESSURE: 244950 3.34269e+13 -2.73279e+08 2031.14 -4.69634e+13 7.70919e+07 -1202.43 3.72944e+13 3.94988e+07 13094.3 PRESSAVG: 244950 3.34269e+13 -2.73279e+08 1905.64 -4.69634e+13 7.70915e+07 -1400.41 3.72944e+13 3.94996e+07 14384.2 GPRESSAVG: 244950 3.34269e+13 -2.73279e+08 1902.7 -4.69634e+13 7.70915e+07 -1403.14 3.72944e+13 3.94996e+07 14380.3 ENERGY: 244950 7195.0955 13083.2557 5789.0679 92.3196 -31502.3636 99999999.9999 0.0000 0.0000 8385.6361 99999999.9999 299.4071 99999999.9999 99999999.9999 300.2531 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 245000 3.34269e+13 -2.73279e+08 2013.39 -4.69634e+13 7.70908e+07 -1016.07 3.72944e+13 3.95005e+07 14520.3 GPRESSURE: 245000 3.34269e+13 -2.73279e+08 2086.5 -4.69634e+13 7.70909e+07 -1122.06 3.72944e+13 3.95005e+07 14554.8 PRESSAVG: 245000 3.34269e+13 -2.73278e+08 2026.44 -4.69634e+13 7.70916e+07 -1267.36 3.72944e+13 3.94996e+07 14398 GPRESSAVG: 245000 3.34269e+13 -2.73278e+08 2026.83 -4.69634e+13 7.70916e+07 -1268.11 3.72944e+13 3.94996e+07 14394.6 TIMING: 245000 CPU: 8234.3, 0.0364992/step Wall: 8234.3, 0.0364992/step, 0.060832 hours remaining, 71965 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 245000 7170.0885 13071.6860 5808.0497 90.0083 -31498.4497 99999999.9999 0.0000 0.0000 8414.5043 99999999.9999 300.4379 99999999.9999 99999999.9999 299.0730 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245050 3.34269e+13 -2.73278e+08 1724.22 -4.69634e+13 7.70916e+07 -1565.08 3.72944e+13 3.95005e+07 13438 GPRESSURE: 245050 3.34269e+13 -2.73278e+08 1779.45 -4.69634e+13 7.70916e+07 -1556.65 3.72944e+13 3.95005e+07 13410.4 PRESSAVG: 245050 3.34269e+13 -2.73279e+08 1950.91 -4.69634e+13 7.70915e+07 -1274.84 3.72944e+13 3.94996e+07 14105.8 GPRESSAVG: 245050 3.34269e+13 -2.73279e+08 1948.8 -4.69634e+13 7.70915e+07 -1272.38 3.72944e+13 3.94996e+07 14104.5 ENERGY: 245050 7174.5219 13070.6022 5839.4249 100.9481 -31489.1555 99999999.9999 0.0000 0.0000 8313.4878 99999999.9999 296.8311 99999999.9999 99999999.9999 297.4379 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245100 3.34269e+13 -2.73279e+08 1497.22 -4.69634e+13 7.70921e+07 -759.48 3.72944e+13 3.94991e+07 13968.7 GPRESSURE: 245100 3.34269e+13 -2.73279e+08 1441.84 -4.69634e+13 7.7092e+07 -776.265 3.72944e+13 3.94991e+07 13982.1 PRESSAVG: 245100 3.34269e+13 -2.73279e+08 1600.81 -4.69634e+13 7.70916e+07 -1377.36 3.72944e+13 3.94992e+07 14216.5 GPRESSAVG: 245100 3.34269e+13 -2.73279e+08 1598.12 -4.69634e+13 7.70915e+07 -1374.2 3.72944e+13 3.94992e+07 14212.2 ENERGY: 245100 7177.7118 13079.0727 5846.3415 91.1763 -31454.0137 99999999.9999 0.0000 0.0000 8319.7530 99999999.9999 297.0548 99999999.9999 99999999.9999 299.1362 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245150 3.34269e+13 -2.73279e+08 2055.55 -4.69634e+13 7.70916e+07 -1332.69 3.72944e+13 3.94991e+07 13260.3 GPRESSURE: 245150 3.34269e+13 -2.73279e+08 2068.67 -4.69634e+13 7.70917e+07 -1363.96 3.72944e+13 3.94992e+07 13275.2 PRESSAVG: 245150 3.34269e+13 -2.73279e+08 1882.46 -4.69634e+13 7.70917e+07 -1287.35 3.72944e+13 3.94997e+07 14795.7 GPRESSAVG: 245150 3.34269e+13 -2.73279e+08 1880.62 -4.69634e+13 7.70917e+07 -1289.9 3.72944e+13 3.94997e+07 14794.6 ENERGY: 245150 7153.7670 13046.8435 5764.0077 75.3098 -31453.9746 99999999.9999 0.0000 0.0000 8424.1052 99999999.9999 300.7807 99999999.9999 99999999.9999 298.4840 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245200 3.34269e+13 -2.73279e+08 2056.01 -4.69634e+13 7.70911e+07 -1314.56 3.72944e+13 3.94991e+07 14008.1 GPRESSURE: 245200 3.34269e+13 -2.73279e+08 2057.87 -4.69634e+13 7.70911e+07 -1329.32 3.72944e+13 3.94992e+07 14011.4 PRESSAVG: 245200 3.34269e+13 -2.73279e+08 2023.81 -4.69634e+13 7.70916e+07 -1309.41 3.72944e+13 3.94991e+07 14021.8 GPRESSAVG: 245200 3.34269e+13 -2.73279e+08 2024.57 -4.69634e+13 7.70916e+07 -1306.96 3.72944e+13 3.94991e+07 14018.5 ENERGY: 245200 7264.0579 13035.5018 5792.9343 99.4188 -31462.3569 99999999.9999 0.0000 0.0000 8369.1546 99999999.9999 298.8187 99999999.9999 99999999.9999 299.6813 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245250 3.34269e+13 -2.73279e+08 1457.71 -4.69634e+13 7.70914e+07 -1086.96 3.72944e+13 3.94994e+07 14620.3 GPRESSURE: 245250 3.34269e+13 -2.73279e+08 1465.52 -4.69634e+13 7.70914e+07 -1180.1 3.72944e+13 3.94994e+07 14670.5 PRESSAVG: 245250 3.34269e+13 -2.73278e+08 2028.24 -4.69634e+13 7.70914e+07 -1176.17 3.72944e+13 3.94994e+07 14234.9 GPRESSAVG: 245250 3.34269e+13 -2.73278e+08 2036.2 -4.69634e+13 7.70914e+07 -1180.73 3.72944e+13 3.94994e+07 14229.8 ENERGY: 245250 7180.8303 12948.7971 5771.1004 90.8335 -31443.0071 99999999.9999 0.0000 0.0000 8411.6641 99999999.9999 300.3365 99999999.9999 99999999.9999 298.7138 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245300 3.34269e+13 -2.73279e+08 2171.16 -4.69634e+13 7.70923e+07 -1410.39 3.72944e+13 3.94983e+07 13913 GPRESSURE: 245300 3.34269e+13 -2.73279e+08 2149.47 -4.69634e+13 7.70922e+07 -1459.04 3.72944e+13 3.94984e+07 13912.6 PRESSAVG: 245300 3.34269e+13 -2.73279e+08 1960.19 -4.69634e+13 7.70916e+07 -1046.53 3.72944e+13 3.94992e+07 14016.4 GPRESSAVG: 245300 3.34269e+13 -2.73279e+08 1954.2 -4.69634e+13 7.70916e+07 -1044.25 3.72944e+13 3.94992e+07 14016.3 ENERGY: 245300 7194.5916 13043.7328 5819.1796 98.0060 -31474.7511 99999999.9999 0.0000 0.0000 8313.7074 99999999.9999 296.8389 99999999.9999 99999999.9999 297.1442 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245350 3.34269e+13 -2.73279e+08 2083.84 -4.69634e+13 7.70916e+07 -1265.64 3.72944e+13 3.94989e+07 13865.6 GPRESSURE: 245350 3.34269e+13 -2.73279e+08 2044.65 -4.69634e+13 7.70916e+07 -1271.66 3.72944e+13 3.9499e+07 13859.4 PRESSAVG: 245350 3.34269e+13 -2.73279e+08 1971.3 -4.69634e+13 7.70914e+07 -1538.14 3.72944e+13 3.94995e+07 14263.4 GPRESSAVG: 245350 3.34269e+13 -2.73279e+08 1972.68 -4.69634e+13 7.70914e+07 -1533.82 3.72944e+13 3.94995e+07 14256.1 ENERGY: 245350 7199.7212 13032.4073 5768.1224 97.6836 -31489.8527 99999999.9999 0.0000 0.0000 8407.1833 99999999.9999 300.1765 99999999.9999 99999999.9999 299.2451 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245400 3.34269e+13 -2.73279e+08 2578.05 -4.69634e+13 7.70908e+07 -1912.67 3.72944e+13 3.94998e+07 14683.4 GPRESSURE: 245400 3.34269e+13 -2.73279e+08 2586.28 -4.69634e+13 7.70908e+07 -1922.54 3.72944e+13 3.94998e+07 14691.1 PRESSAVG: 245400 3.34269e+13 -2.73279e+08 1957.09 -4.69634e+13 7.70914e+07 -1062.52 3.72944e+13 3.94993e+07 14303.2 GPRESSAVG: 245400 3.34269e+13 -2.73279e+08 1957.75 -4.69634e+13 7.70914e+07 -1062.96 3.72944e+13 3.94993e+07 14304.7 ENERGY: 245400 7253.4421 13027.2497 5781.5273 85.8435 -31490.3124 99999999.9999 0.0000 0.0000 8436.4385 99999999.9999 301.2210 99999999.9999 99999999.9999 299.9286 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245450 3.34269e+13 -2.73278e+08 1469.49 -4.69634e+13 7.70917e+07 -1101.7 3.72944e+13 3.94988e+07 14123.1 GPRESSURE: 245450 3.34269e+13 -2.73278e+08 1385.74 -4.69634e+13 7.70917e+07 -1142.53 3.72944e+13 3.94989e+07 14081.7 PRESSAVG: 245450 3.34269e+13 -2.73279e+08 2114.81 -4.69634e+13 7.70918e+07 -1438.49 3.72944e+13 3.94998e+07 14309.3 GPRESSAVG: 245450 3.34269e+13 -2.73279e+08 2114.4 -4.69634e+13 7.70918e+07 -1440.05 3.72944e+13 3.94998e+07 14301.2 ENERGY: 245450 7248.8791 13005.7279 5777.4569 92.7399 -31484.4148 99999999.9999 0.0000 0.0000 8396.0697 99999999.9999 299.7797 99999999.9999 99999999.9999 299.7460 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245500 3.34269e+13 -2.73279e+08 1735.84 -4.69634e+13 7.70908e+07 -1407.68 3.72944e+13 3.94987e+07 15056.4 GPRESSURE: 245500 3.34269e+13 -2.73279e+08 1689.42 -4.69634e+13 7.70908e+07 -1317.58 3.72944e+13 3.94987e+07 15010.9 PRESSAVG: 245500 3.34269e+13 -2.73279e+08 1767.45 -4.69634e+13 7.70917e+07 -1193.67 3.72944e+13 3.94997e+07 14275.5 GPRESSAVG: 245500 3.34269e+13 -2.73279e+08 1766.33 -4.69634e+13 7.70917e+07 -1193.29 3.72944e+13 3.94997e+07 14274.8 TIMING: 245500 CPU: 8251.29, 0.0339871/step Wall: 8251.29, 0.0339871/step, 0.0519248 hours remaining, 71862 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 245500 7180.2525 13088.7364 5758.4636 89.8945 -31476.9297 99999999.9999 0.0000 0.0000 8472.3351 99999999.9999 302.5027 99999999.9999 99999999.9999 300.6683 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245550 3.34269e+13 -2.73279e+08 2167.09 -4.69634e+13 7.70913e+07 -424.985 3.72944e+13 3.94983e+07 14030.6 GPRESSURE: 245550 3.34269e+13 -2.73279e+08 2197.13 -4.69634e+13 7.70913e+07 -361.869 3.72944e+13 3.94983e+07 14016 PRESSAVG: 245550 3.34269e+13 -2.73279e+08 1743.98 -4.69634e+13 7.7092e+07 -1241.57 3.72944e+13 3.94989e+07 14160.1 GPRESSAVG: 245550 3.34269e+13 -2.73279e+08 1747.42 -4.69634e+13 7.7092e+07 -1238.98 3.72944e+13 3.94989e+07 14155.9 ENERGY: 245550 7132.4020 13161.5951 5795.7559 95.0273 -31484.8649 99999999.9999 0.0000 0.0000 8353.7601 99999999.9999 298.2690 99999999.9999 99999999.9999 300.2791 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245600 3.34269e+13 -2.73279e+08 2029.79 -4.69634e+13 7.70922e+07 -890.293 3.72944e+13 3.9499e+07 14595.9 GPRESSURE: 245600 3.34269e+13 -2.73279e+08 1951.95 -4.69634e+13 7.70922e+07 -805.024 3.72944e+13 3.94991e+07 14621.8 PRESSAVG: 245600 3.34269e+13 -2.73279e+08 1776.78 -4.69634e+13 7.70913e+07 -1142.73 3.72944e+13 3.94995e+07 14481.6 GPRESSAVG: 245600 3.34269e+13 -2.73279e+08 1775.02 -4.69634e+13 7.70913e+07 -1144.84 3.72944e+13 3.94995e+07 14479 ENERGY: 245600 7177.9271 13106.8186 5793.3255 88.6970 -31443.2307 99999999.9999 0.0000 0.0000 8423.7940 99999999.9999 300.7695 99999999.9999 99999999.9999 300.2835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245650 3.34269e+13 -2.73278e+08 1953.3 -4.69634e+13 7.70912e+07 -1693.36 3.72944e+13 3.95001e+07 14907.4 GPRESSURE: 245650 3.34269e+13 -2.73278e+08 1931.26 -4.69634e+13 7.70912e+07 -1608.33 3.72944e+13 3.95001e+07 14908 PRESSAVG: 245650 3.34269e+13 -2.73279e+08 2090.35 -4.69634e+13 7.70916e+07 -1385.73 3.72944e+13 3.94994e+07 14357.6 GPRESSAVG: 245650 3.34269e+13 -2.73279e+08 2091.45 -4.69634e+13 7.70916e+07 -1385.78 3.72944e+13 3.94994e+07 14354.4 ENERGY: 245650 7215.9753 13025.8490 5841.6061 82.9207 -31453.4602 99999999.9999 0.0000 0.0000 8408.0901 99999999.9999 300.2088 99999999.9999 99999999.9999 301.5297 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245700 3.34269e+13 -2.73278e+08 2233.85 -4.69634e+13 7.70908e+07 -1027.85 3.72944e+13 3.94994e+07 14964.4 GPRESSURE: 245700 3.34269e+13 -2.73278e+08 2214.8 -4.69634e+13 7.70908e+07 -1054.15 3.72944e+13 3.94995e+07 14913.5 PRESSAVG: 245700 3.34269e+13 -2.73278e+08 2247.76 -4.69634e+13 7.70913e+07 -971.063 3.72944e+13 3.94993e+07 14553.2 GPRESSAVG: 245700 3.34269e+13 -2.73278e+08 2249.42 -4.69634e+13 7.70913e+07 -971.454 3.72944e+13 3.94993e+07 14549.5 ENERGY: 245700 7241.4474 13044.7106 5799.7009 95.9563 -31471.7993 99999999.9999 0.0000 0.0000 8447.6224 99999999.9999 301.6203 99999999.9999 99999999.9999 300.0903 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245750 3.34269e+13 -2.73279e+08 2324.84 -4.69634e+13 7.70919e+07 -874.515 3.72944e+13 3.94998e+07 15066.7 GPRESSURE: 245750 3.34269e+13 -2.73279e+08 2314.72 -4.69634e+13 7.70918e+07 -858.703 3.72944e+13 3.94998e+07 15078.5 PRESSAVG: 245750 3.34269e+13 -2.73278e+08 1753.64 -4.69634e+13 7.70912e+07 -1241.96 3.72944e+13 3.94994e+07 14204.8 GPRESSAVG: 245750 3.34269e+13 -2.73278e+08 1750.62 -4.69634e+13 7.70912e+07 -1242.68 3.72944e+13 3.94994e+07 14199.2 ENERGY: 245750 7164.8816 13096.8581 5880.5778 88.2413 -31498.2276 99999999.9999 0.0000 0.0000 8421.6825 99999999.9999 300.6942 99999999.9999 99999999.9999 300.6106 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245800 3.34269e+13 -2.73279e+08 2014.19 -4.69634e+13 7.70904e+07 -1045.09 3.72944e+13 3.94989e+07 13949.8 GPRESSURE: 245800 3.34269e+13 -2.73279e+08 2022.45 -4.69634e+13 7.70904e+07 -977.983 3.72944e+13 3.9499e+07 13873.7 PRESSAVG: 245800 3.34269e+13 -2.73279e+08 1593.98 -4.69634e+13 7.70912e+07 -1185.04 3.72944e+13 3.94997e+07 14333.3 GPRESSAVG: 245800 3.34269e+13 -2.73279e+08 1590.81 -4.69634e+13 7.70912e+07 -1183.93 3.72944e+13 3.94997e+07 14325 ENERGY: 245800 7175.4259 12987.8760 5794.1286 88.0260 -31494.1427 99999999.9999 0.0000 0.0000 8491.6798 99999999.9999 303.1934 99999999.9999 99999999.9999 300.2729 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245850 3.34269e+13 -2.73278e+08 2059.26 -4.69634e+13 7.70908e+07 -1187.99 3.72944e+13 3.95001e+07 13888.3 GPRESSURE: 245850 3.34269e+13 -2.73278e+08 2110.84 -4.69634e+13 7.70908e+07 -1114.3 3.72944e+13 3.95001e+07 13918.1 PRESSAVG: 245850 3.34269e+13 -2.73278e+08 1858.27 -4.69634e+13 7.70915e+07 -1381.33 3.72944e+13 3.94991e+07 14261.1 GPRESSAVG: 245850 3.34269e+13 -2.73278e+08 1860.3 -4.69634e+13 7.70915e+07 -1385.33 3.72944e+13 3.94991e+07 14260.3 ENERGY: 245850 7191.9299 13057.6269 5819.4081 96.6247 -31489.7254 99999999.9999 0.0000 0.0000 8411.9979 99999999.9999 300.3484 99999999.9999 99999999.9999 300.6896 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245900 3.34269e+13 -2.73278e+08 1722.76 -4.69634e+13 7.70922e+07 -1095.18 3.72944e+13 3.94982e+07 13861.2 GPRESSURE: 245900 3.34269e+13 -2.73278e+08 1708.52 -4.69634e+13 7.70921e+07 -1071.45 3.72944e+13 3.94982e+07 13860.4 PRESSAVG: 245900 3.34269e+13 -2.73279e+08 1915.62 -4.69634e+13 7.70916e+07 -1559.1 3.72944e+13 3.94994e+07 14132.4 GPRESSAVG: 245900 3.34269e+13 -2.73279e+08 1911.62 -4.69634e+13 7.70916e+07 -1556.23 3.72944e+13 3.94994e+07 14132.4 ENERGY: 245900 7201.4278 13064.9584 5815.0022 96.7185 -31479.8153 99999999.9999 0.0000 0.0000 8378.0086 99999999.9999 299.1348 99999999.9999 99999999.9999 300.5873 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 245950 3.34269e+13 -2.73279e+08 1469.81 -4.69634e+13 7.70913e+07 -1276.74 3.72944e+13 3.95006e+07 14675.1 GPRESSURE: 245950 3.34269e+13 -2.73279e+08 1480.61 -4.69634e+13 7.70912e+07 -1253.91 3.72944e+13 3.95006e+07 14678.5 PRESSAVG: 245950 3.34269e+13 -2.73279e+08 1753.16 -4.69634e+13 7.70916e+07 -1024.9 3.72944e+13 3.94995e+07 14402.5 GPRESSAVG: 245950 3.34269e+13 -2.73279e+08 1754.35 -4.69634e+13 7.70916e+07 -1021.8 3.72944e+13 3.94995e+07 14397.8 ENERGY: 245950 7291.4951 13075.1553 5829.5668 95.6005 -31479.0624 99999999.9999 0.0000 0.0000 8452.6437 99999999.9999 301.7996 99999999.9999 99999999.9999 301.7382 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246000 3.34269e+13 -2.73279e+08 2214.69 -4.69634e+13 7.7093e+07 -1524.16 3.72944e+13 3.94988e+07 14724.1 GPRESSURE: 246000 3.34269e+13 -2.73279e+08 2241.79 -4.69634e+13 7.7093e+07 -1471.25 3.72944e+13 3.94988e+07 14651.7 PRESSAVG: 246000 3.34269e+13 -2.73278e+08 2109.04 -4.69634e+13 7.70918e+07 -1477.37 3.72944e+13 3.94996e+07 14172.5 GPRESSAVG: 246000 3.34269e+13 -2.73278e+08 2110.72 -4.69634e+13 7.70918e+07 -1479.91 3.72944e+13 3.94996e+07 14169 TIMING: 246000 CPU: 8269.46, 0.0363342/step Wall: 8269.46, 0.0363342/step, 0.0504641 hours remaining, 71937 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246000 7177.8045 13072.5646 5823.4202 93.1208 -31487.7022 99999999.9999 0.0000 0.0000 8495.1140 99999999.9999 303.3160 99999999.9999 99999999.9999 302.1432 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246050 3.34269e+13 -2.73279e+08 2430 -4.69634e+13 7.70913e+07 -1194.57 3.72944e+13 3.95009e+07 14252.7 GPRESSURE: 246050 3.34269e+13 -2.73279e+08 2385.74 -4.69634e+13 7.70912e+07 -1178.01 3.72944e+13 3.95009e+07 14293.5 PRESSAVG: 246050 3.34269e+13 -2.73279e+08 2004.37 -4.69634e+13 7.70915e+07 -1574.42 3.72944e+13 3.94993e+07 14348.7 GPRESSAVG: 246050 3.34269e+13 -2.73279e+08 2003.35 -4.69634e+13 7.70915e+07 -1574.77 3.72944e+13 3.94993e+07 14344.3 ENERGY: 246050 7266.5180 13108.2625 5803.1141 86.1211 -31494.7115 99999999.9999 0.0000 0.0000 8390.6910 99999999.9999 299.5876 99999999.9999 99999999.9999 302.3979 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246100 3.34269e+13 -2.73278e+08 1470.16 -4.69634e+13 7.7091e+07 -1442.14 3.72944e+13 3.94991e+07 14320.7 GPRESSURE: 246100 3.34269e+13 -2.73278e+08 1584.99 -4.69634e+13 7.70911e+07 -1440.71 3.72944e+13 3.94991e+07 14347.1 PRESSAVG: 246100 3.34269e+13 -2.73279e+08 1874.91 -4.69634e+13 7.70919e+07 -1400.72 3.72944e+13 3.94992e+07 14215.3 GPRESSAVG: 246100 3.34269e+13 -2.73279e+08 1869.13 -4.69634e+13 7.70919e+07 -1398.79 3.72944e+13 3.94992e+07 14215.5 ENERGY: 246100 7224.1028 13061.1422 5820.1888 79.2302 -31494.6976 99999999.9999 0.0000 0.0000 8503.6381 99999999.9999 303.6204 99999999.9999 99999999.9999 302.0828 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246150 3.34269e+13 -2.73278e+08 1896.88 -4.69634e+13 7.70906e+07 -239.832 3.72944e+13 3.94985e+07 13307.7 GPRESSURE: 246150 3.34269e+13 -2.73278e+08 1954.5 -4.69634e+13 7.70907e+07 -330.118 3.72944e+13 3.94985e+07 13304 PRESSAVG: 246150 3.34269e+13 -2.73278e+08 1954.01 -4.69634e+13 7.70913e+07 -951.556 3.72944e+13 3.94991e+07 14003.4 GPRESSAVG: 246150 3.34269e+13 -2.73278e+08 1961.12 -4.69634e+13 7.70913e+07 -953.821 3.72944e+13 3.94991e+07 13994.9 ENERGY: 246150 7186.1644 13067.2555 5825.4981 81.6642 -31479.2733 99999999.9999 0.0000 0.0000 8516.4263 99999999.9999 304.0770 99999999.9999 99999999.9999 302.5252 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246200 3.34269e+13 -2.73279e+08 1601.11 -4.69634e+13 7.70916e+07 -1332.05 3.72944e+13 3.94987e+07 14958.1 GPRESSURE: 246200 3.34269e+13 -2.73279e+08 1632.61 -4.69634e+13 7.70916e+07 -1266.27 3.72944e+13 3.94988e+07 14962.1 PRESSAVG: 246200 3.34269e+13 -2.73279e+08 2071.29 -4.69634e+13 7.70916e+07 -1130.05 3.72944e+13 3.94989e+07 14583.2 GPRESSAVG: 246200 3.34269e+13 -2.73279e+08 2069.49 -4.69634e+13 7.70916e+07 -1128.65 3.72944e+13 3.94988e+07 14580.6 ENERGY: 246200 7192.8695 13082.7783 5811.6904 94.7610 -31476.4510 99999999.9999 0.0000 0.0000 8507.5966 99999999.9999 303.7617 99999999.9999 99999999.9999 303.4626 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246250 3.34269e+13 -2.73279e+08 2525.08 -4.69634e+13 7.70918e+07 -979.287 3.72944e+13 3.94986e+07 13774.4 GPRESSURE: 246250 3.34269e+13 -2.73279e+08 2522.42 -4.69634e+13 7.70918e+07 -1025.41 3.72944e+13 3.94987e+07 13812.2 PRESSAVG: 246250 3.34269e+13 -2.73279e+08 1813.41 -4.69634e+13 7.70916e+07 -1300.28 3.72944e+13 3.94996e+07 14334 GPRESSAVG: 246250 3.34269e+13 -2.73279e+08 1815.1 -4.69634e+13 7.70916e+07 -1298.39 3.72944e+13 3.94996e+07 14331 ENERGY: 246250 7202.4655 13218.6934 5763.1349 96.3672 -31472.3211 99999999.9999 0.0000 0.0000 8455.6988 99999999.9999 301.9087 99999999.9999 99999999.9999 303.3675 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246300 3.34269e+13 -2.73279e+08 2289.6 -4.69634e+13 7.70916e+07 -1322.23 3.72944e+13 3.94989e+07 14818.2 GPRESSURE: 246300 3.34269e+13 -2.73279e+08 2243.13 -4.69634e+13 7.70916e+07 -1317.18 3.72944e+13 3.94989e+07 14839.8 PRESSAVG: 246300 3.34269e+13 -2.73279e+08 2125.74 -4.69634e+13 7.70917e+07 -1380.37 3.72944e+13 3.94992e+07 14305.7 GPRESSAVG: 246300 3.34269e+13 -2.73279e+08 2121.64 -4.69634e+13 7.70917e+07 -1386.56 3.72944e+13 3.94992e+07 14303.2 ENERGY: 246300 7183.3493 13060.2177 5799.7494 89.4223 -31504.7035 99999999.9999 0.0000 0.0000 8517.9485 99999999.9999 304.1313 99999999.9999 99999999.9999 302.4272 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246350 3.34269e+13 -2.7328e+08 1361.4 -4.69634e+13 7.70915e+07 -1429.74 3.72944e+13 3.94995e+07 13851.7 GPRESSURE: 246350 3.34269e+13 -2.7328e+08 1403.2 -4.69634e+13 7.70915e+07 -1402.62 3.72944e+13 3.94995e+07 13833.7 PRESSAVG: 246350 3.34269e+13 -2.73279e+08 1835.64 -4.69634e+13 7.70914e+07 -1256.17 3.72944e+13 3.94993e+07 14276.5 GPRESSAVG: 246350 3.34269e+13 -2.73279e+08 1838.95 -4.69634e+13 7.70914e+07 -1255.04 3.72944e+13 3.94993e+07 14272.8 ENERGY: 246350 7164.5085 13174.2104 5800.9502 97.8708 -31497.8104 99999999.9999 0.0000 0.0000 8423.5058 99999999.9999 300.7593 99999999.9999 99999999.9999 301.9019 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246400 3.34269e+13 -2.7328e+08 1614.96 -4.69634e+13 7.70916e+07 -1065.09 3.72944e+13 3.95004e+07 14164.6 GPRESSURE: 246400 3.34269e+13 -2.7328e+08 1614.5 -4.69634e+13 7.70915e+07 -1132.26 3.72944e+13 3.95005e+07 14274.6 PRESSAVG: 246400 3.34269e+13 -2.73279e+08 1583.94 -4.69634e+13 7.70917e+07 -1306.54 3.72944e+13 3.94996e+07 14088.2 GPRESSAVG: 246400 3.34269e+13 -2.73279e+08 1585.94 -4.69634e+13 7.70917e+07 -1303.82 3.72944e+13 3.94996e+07 14089.6 ENERGY: 246400 7208.3417 13073.6878 5813.0796 85.6808 -31466.5416 99999999.9999 0.0000 0.0000 8398.1262 99999999.9999 299.8531 99999999.9999 99999999.9999 301.3772 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246450 3.34269e+13 -2.73277e+08 2174.56 -4.69634e+13 7.70913e+07 -997.185 3.72944e+13 3.94995e+07 15199.1 GPRESSURE: 246450 3.34269e+13 -2.73277e+08 2058.3 -4.69634e+13 7.70913e+07 -958.684 3.72944e+13 3.94994e+07 15144.9 PRESSAVG: 246450 3.34269e+13 -2.73279e+08 1885.04 -4.69634e+13 7.70913e+07 -1219.98 3.72944e+13 3.94996e+07 14510.6 GPRESSAVG: 246450 3.34269e+13 -2.73279e+08 1882.96 -4.69634e+13 7.70913e+07 -1220.86 3.72944e+13 3.94996e+07 14504.6 ENERGY: 246450 7206.1550 13060.3777 5818.7993 90.4266 -31498.4914 99999999.9999 0.0000 0.0000 8495.7899 99999999.9999 303.3401 99999999.9999 99999999.9999 303.1808 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246500 3.34269e+13 -2.73279e+08 1677.6 -4.69634e+13 7.70912e+07 -905.565 3.72944e+13 3.9499e+07 13739.1 GPRESSURE: 246500 3.34269e+13 -2.73279e+08 1663.87 -4.69634e+13 7.70912e+07 -889.733 3.72944e+13 3.9499e+07 13725 PRESSAVG: 246500 3.34269e+13 -2.73278e+08 2127.63 -4.69634e+13 7.7092e+07 -1298.87 3.72944e+13 3.94991e+07 14414.3 GPRESSAVG: 246500 3.34269e+13 -2.73278e+08 2123.87 -4.69634e+13 7.7092e+07 -1298.1 3.72944e+13 3.94991e+07 14410.2 TIMING: 246500 CPU: 8286.43, 0.0339467/step Wall: 8286.43, 0.0339467/step, 0.0424334 hours remaining, 71705 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246500 7207.6192 13001.1777 5841.2999 94.6458 -31466.1167 99999999.9999 0.0000 0.0000 8424.7571 99999999.9999 300.8039 99999999.9999 99999999.9999 300.3794 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246550 3.34269e+13 -2.73279e+08 3242.43 -4.69634e+13 7.70923e+07 -1043.12 3.72944e+13 3.94992e+07 14448.9 GPRESSURE: 246550 3.34269e+13 -2.73279e+08 3236.74 -4.69634e+13 7.70922e+07 -1070.57 3.72944e+13 3.94991e+07 14459.9 PRESSAVG: 246550 3.34269e+13 -2.73278e+08 2009.67 -4.69634e+13 7.70915e+07 -1269.03 3.72944e+13 3.9499e+07 14354.5 GPRESSAVG: 246550 3.34269e+13 -2.73278e+08 2010.53 -4.69634e+13 7.70915e+07 -1272.64 3.72944e+13 3.9499e+07 14348.6 ENERGY: 246550 7162.2251 13013.9594 5803.8711 84.7856 -31454.6428 99999999.9999 0.0000 0.0000 8451.1094 99999999.9999 301.7448 99999999.9999 99999999.9999 299.2847 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246600 3.34269e+13 -2.73279e+08 1688.79 -4.69634e+13 7.70919e+07 -1959.48 3.72944e+13 3.94993e+07 15479.1 GPRESSURE: 246600 3.34269e+13 -2.73279e+08 1700.81 -4.69634e+13 7.70919e+07 -2004.95 3.72944e+13 3.94993e+07 15497 PRESSAVG: 246600 3.34269e+13 -2.73279e+08 1944.77 -4.69634e+13 7.70916e+07 -1448.11 3.72944e+13 3.94994e+07 14308.3 GPRESSAVG: 246600 3.34269e+13 -2.73279e+08 1946.9 -4.69634e+13 7.70916e+07 -1445.77 3.72944e+13 3.94994e+07 14307.3 ENERGY: 246600 7175.8993 13095.2585 5826.2571 83.8737 -31487.3978 99999999.9999 0.0000 0.0000 8354.1198 99999999.9999 298.2818 99999999.9999 99999999.9999 299.1645 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246650 3.34269e+13 -2.73279e+08 2136.85 -4.69634e+13 7.70914e+07 -1424.99 3.72944e+13 3.94989e+07 13758.3 GPRESSURE: 246650 3.34269e+13 -2.73279e+08 2183.47 -4.69634e+13 7.70915e+07 -1437.63 3.72944e+13 3.9499e+07 13697.9 PRESSAVG: 246650 3.34269e+13 -2.73279e+08 1968.78 -4.69634e+13 7.70915e+07 -1351.87 3.72944e+13 3.94999e+07 14169.4 GPRESSAVG: 246650 3.34269e+13 -2.73279e+08 1970.81 -4.69634e+13 7.70915e+07 -1354.05 3.72944e+13 3.94999e+07 14163.6 ENERGY: 246650 7189.8563 13032.3190 5810.1207 101.4708 -31440.0408 99999999.9999 0.0000 0.0000 8419.8840 99999999.9999 300.6299 99999999.9999 99999999.9999 300.5926 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246700 3.34269e+13 -2.73279e+08 1846.01 -4.69634e+13 7.70918e+07 -756.625 3.72944e+13 3.94979e+07 14372.2 GPRESSURE: 246700 3.34269e+13 -2.73279e+08 1847.29 -4.69634e+13 7.70918e+07 -667.762 3.72944e+13 3.9498e+07 14426.8 PRESSAVG: 246700 3.34269e+13 -2.73279e+08 2005.85 -4.69634e+13 7.70913e+07 -1035.92 3.72944e+13 3.94988e+07 14317.3 GPRESSAVG: 246700 3.34269e+13 -2.73279e+08 2008.18 -4.69634e+13 7.70913e+07 -1033.4 3.72944e+13 3.94988e+07 14312.8 ENERGY: 246700 7217.7824 12996.3767 5790.9021 84.0808 -31448.0572 99999999.9999 0.0000 0.0000 8537.6769 99999999.9999 304.8357 99999999.9999 99999999.9999 301.5480 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246750 3.34269e+13 -2.73278e+08 1806.15 -4.69634e+13 7.7091e+07 -1839.59 3.72944e+13 3.95001e+07 14896 GPRESSURE: 246750 3.34269e+13 -2.73278e+08 1776.31 -4.69634e+13 7.7091e+07 -1868.17 3.72944e+13 3.95001e+07 14917 PRESSAVG: 246750 3.34269e+13 -2.73279e+08 2009.24 -4.69634e+13 7.70916e+07 -1247.62 3.72944e+13 3.94991e+07 14068.3 GPRESSAVG: 246750 3.34269e+13 -2.73279e+08 2007.22 -4.69634e+13 7.70916e+07 -1250.17 3.72944e+13 3.94991e+07 14068.4 ENERGY: 246750 7206.6987 13069.6597 5832.2979 91.1376 -31506.2966 99999999.9999 0.0000 0.0000 8461.5681 99999999.9999 302.1183 99999999.9999 99999999.9999 300.9264 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246800 3.34269e+13 -2.73278e+08 2272.89 -4.69634e+13 7.70911e+07 -1203.54 3.72944e+13 3.94993e+07 14795.1 GPRESSURE: 246800 3.34269e+13 -2.73278e+08 2226.16 -4.69634e+13 7.70912e+07 -1144.82 3.72944e+13 3.94994e+07 14730.7 PRESSAVG: 246800 3.34269e+13 -2.73278e+08 2117.06 -4.69634e+13 7.70915e+07 -1614.91 3.72944e+13 3.94996e+07 14378 GPRESSAVG: 246800 3.34269e+13 -2.73278e+08 2119.4 -4.69634e+13 7.70915e+07 -1616.19 3.72944e+13 3.94996e+07 14372.3 ENERGY: 246800 7177.3535 13164.7724 5821.2838 95.4905 -31484.7824 99999999.9999 0.0000 0.0000 8450.1462 99999999.9999 301.7104 99999999.9999 99999999.9999 303.1696 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246850 3.34269e+13 -2.73278e+08 2294.34 -4.69634e+13 7.70919e+07 -1375.79 3.72944e+13 3.94987e+07 13903 GPRESSURE: 246850 3.34269e+13 -2.73278e+08 2267.5 -4.69634e+13 7.70918e+07 -1343.57 3.72944e+13 3.94987e+07 13997.8 PRESSAVG: 246850 3.34269e+13 -2.73278e+08 1956.57 -4.69634e+13 7.70918e+07 -922.977 3.72944e+13 3.94995e+07 14338.9 GPRESSAVG: 246850 3.34269e+13 -2.73278e+08 1956.98 -4.69634e+13 7.70918e+07 -916.73 3.72944e+13 3.94995e+07 14336 ENERGY: 246850 7161.1197 12974.7042 5806.3261 91.4243 -31467.5497 99999999.9999 0.0000 0.0000 8571.9699 99999999.9999 306.0601 99999999.9999 99999999.9999 303.0684 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246900 3.34269e+13 -2.73278e+08 2028.82 -4.69634e+13 7.70923e+07 -1300.28 3.72944e+13 3.9499e+07 14053.8 GPRESSURE: 246900 3.34269e+13 -2.73278e+08 1949.32 -4.69634e+13 7.70923e+07 -1363.99 3.72944e+13 3.94989e+07 13969.5 PRESSAVG: 246900 3.34269e+13 -2.73279e+08 1764.54 -4.69634e+13 7.70912e+07 -1212.96 3.72944e+13 3.94994e+07 14344.1 GPRESSAVG: 246900 3.34269e+13 -2.73279e+08 1764.9 -4.69634e+13 7.70912e+07 -1216.47 3.72944e+13 3.94994e+07 14339.2 ENERGY: 246900 7209.7752 13020.7832 5812.5116 89.7686 -31460.1965 99999999.9999 0.0000 0.0000 8384.3348 99999999.9999 299.3607 99999999.9999 99999999.9999 301.3941 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 246950 3.34269e+13 -2.73279e+08 2012.63 -4.69634e+13 7.7092e+07 -1801.52 3.72944e+13 3.94989e+07 14292.2 GPRESSURE: 246950 3.34269e+13 -2.73279e+08 1994.62 -4.69634e+13 7.7092e+07 -1823.29 3.72944e+13 3.94989e+07 14345.1 PRESSAVG: 246950 3.34269e+13 -2.73278e+08 1986.56 -4.69634e+13 7.70913e+07 -1336.06 3.72944e+13 3.94994e+07 14279.7 GPRESSAVG: 246950 3.34269e+13 -2.73278e+08 1988.07 -4.69634e+13 7.70913e+07 -1334.18 3.72944e+13 3.94994e+07 14274.9 ENERGY: 246950 7181.9162 13058.6834 5825.6603 100.0412 -31496.5662 99999999.9999 0.0000 0.0000 8379.9004 99999999.9999 299.2023 99999999.9999 99999999.9999 300.2119 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES PRESSURE: 247000 3.34269e+13 -2.73279e+08 1716.74 -4.69634e+13 7.70911e+07 -1685.74 3.72944e+13 3.94987e+07 13647 GPRESSURE: 247000 3.34269e+13 -2.73279e+08 1734.91 -4.69634e+13 7.70911e+07 -1642.44 3.72944e+13 3.94987e+07 13537.8 PRESSAVG: 247000 3.34269e+13 -2.73279e+08 1714.65 -4.69634e+13 7.70914e+07 -1006.66 3.72944e+13 3.94996e+07 14133.4 GPRESSAVG: 247000 3.34269e+13 -2.73279e+08 1714.35 -4.69634e+13 7.70914e+07 -1004.37 3.72944e+13 3.94996e+07 14128.2 TIMING: 247000 CPU: 8303.43, 0.034005/step Wall: 8303.43, 0.034005/step, 0.0377833 hours remaining, 72073 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 247000 7172.4665 13085.7998 5800.4785 81.0359 -31464.9407 99999999.9999 0.0000 0.0000 8434.0948 99999999.9999 301.1373 99999999.9999 99999999.9999 299.7359 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 247050 3.34269e+13 -2.73279e+08 1444.17 -4.69634e+13 7.70913e+07 -355.465 3.72944e+13 3.94993e+07 14827.1 GPRESSURE: 247050 3.34269e+13 -2.73279e+08 1521.89 -4.69634e+13 7.70913e+07 -350.394 3.72944e+13 3.94992e+07 14852.3 PRESSAVG: 247050 3.34269e+13 -2.73278e+08 2149.71 -4.69634e+13 7.70916e+07 -997.138 3.72944e+13 3.94994e+07 14073.1 GPRESSAVG: 247050 3.34269e+13 -2.73278e+08 2149.89 -4.69634e+13 7.70916e+07 -999.599 3.72944e+13 3.94994e+07 14064.3 ENERGY: 247050 7142.3853 13139.9732 5798.3122 100.5175 -31497.1521 99999999.9999 0.0000 0.0000 8411.3075 99999999.9999 300.3237 99999999.9999 99999999.9999 300.4897 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247100 3.34269e+13 -2.73278e+08 1665.54 -4.69634e+13 7.70912e+07 -1502.84 3.72944e+13 3.94986e+07 14703.9 GPRESSURE: 247100 3.34269e+13 -2.73278e+08 1654.3 -4.69634e+13 7.70912e+07 -1537.08 3.72944e+13 3.94986e+07 14730.1 PRESSAVG: 247100 3.34269e+13 -2.73278e+08 1859.94 -4.69634e+13 7.70917e+07 -1300.36 3.72944e+13 3.94991e+07 14558.2 GPRESSAVG: 247100 3.34269e+13 -2.73278e+08 1859.52 -4.69634e+13 7.70916e+07 -1300.29 3.72944e+13 3.94991e+07 14557.2 ENERGY: 247100 7175.3477 13026.6307 5808.1030 86.5570 -31506.5627 99999999.9999 0.0000 0.0000 8460.9135 99999999.9999 302.0949 99999999.9999 99999999.9999 300.2158 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247150 3.34269e+13 -2.73279e+08 2515.67 -4.69634e+13 7.7092e+07 -594.227 3.72944e+13 3.95009e+07 15118.3 GPRESSURE: 247150 3.34269e+13 -2.73279e+08 2573.97 -4.69634e+13 7.70921e+07 -609.042 3.72944e+13 3.9501e+07 15054.7 PRESSAVG: 247150 3.34269e+13 -2.73279e+08 2076.47 -4.69634e+13 7.70916e+07 -1415.2 3.72944e+13 3.94994e+07 14504.1 GPRESSAVG: 247150 3.34269e+13 -2.73279e+08 2077.94 -4.69634e+13 7.70916e+07 -1414.01 3.72944e+13 3.94994e+07 14494 ENERGY: 247150 7173.9445 13069.5254 5847.5531 87.1555 -31497.0492 99999999.9999 0.0000 0.0000 8386.6818 99999999.9999 299.4445 99999999.9999 99999999.9999 300.5518 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247200 3.34269e+13 -2.73279e+08 1404.11 -4.69634e+13 7.70917e+07 -892.848 3.72944e+13 3.94993e+07 13935.4 GPRESSURE: 247200 3.34269e+13 -2.73279e+08 1394.85 -4.69634e+13 7.70917e+07 -917.943 3.72944e+13 3.94992e+07 14044.7 PRESSAVG: 247200 3.34269e+13 -2.73279e+08 1901.62 -4.69634e+13 7.70911e+07 -1278.42 3.72944e+13 3.94991e+07 14192.9 GPRESSAVG: 247200 3.34269e+13 -2.73279e+08 1898.21 -4.69634e+13 7.70911e+07 -1275.57 3.72944e+13 3.94991e+07 14195.5 ENERGY: 247200 7259.6872 13038.6439 5832.6849 88.5831 -31465.7040 99999999.9999 0.0000 0.0000 8313.5834 99999999.9999 296.8345 99999999.9999 99999999.9999 300.2578 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247250 3.34269e+13 -2.73278e+08 1764.3 -4.69634e+13 7.70924e+07 -1769.89 3.72944e+13 3.94989e+07 13835.3 GPRESSURE: 247250 3.34269e+13 -2.73278e+08 1751.29 -4.69634e+13 7.70923e+07 -1810.74 3.72944e+13 3.9499e+07 13863.4 PRESSAVG: 247250 3.34269e+13 -2.73278e+08 1840.83 -4.69634e+13 7.70913e+07 -1247.23 3.72944e+13 3.94994e+07 14230.3 GPRESSAVG: 247250 3.34269e+13 -2.73278e+08 1842.42 -4.69634e+13 7.70913e+07 -1250.4 3.72944e+13 3.94994e+07 14228.4 ENERGY: 247250 7210.2559 13067.5675 5854.7247 84.8105 -31500.3145 99999999.9999 0.0000 0.0000 8368.4711 99999999.9999 298.7943 99999999.9999 99999999.9999 299.9631 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247300 3.34269e+13 -2.73278e+08 1988.04 -4.69634e+13 7.70921e+07 -1311.56 3.72944e+13 3.94994e+07 15008 GPRESSURE: 247300 3.34269e+13 -2.73278e+08 1967.8 -4.69634e+13 7.70922e+07 -1382.52 3.72944e+13 3.94994e+07 14892.6 PRESSAVG: 247300 3.34269e+13 -2.73279e+08 2247.96 -4.69634e+13 7.70916e+07 -1167.38 3.72944e+13 3.94993e+07 14325.1 GPRESSAVG: 247300 3.34269e+13 -2.73279e+08 2246.47 -4.69634e+13 7.70916e+07 -1168.41 3.72944e+13 3.94993e+07 14316.3 ENERGY: 247300 7182.0487 13059.6738 5833.0290 91.3522 -31495.7072 99999999.9999 0.0000 0.0000 8439.9869 99999999.9999 301.3477 99999999.9999 99999999.9999 300.8209 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247350 3.34269e+13 -2.73279e+08 1577.26 -4.69634e+13 7.7091e+07 -1276.06 3.72944e+13 3.95004e+07 13917.5 GPRESSURE: 247350 3.34269e+13 -2.73279e+08 1583.34 -4.69634e+13 7.7091e+07 -1302.29 3.72944e+13 3.95004e+07 13962.9 PRESSAVG: 247350 3.34269e+13 -2.73279e+08 1667.41 -4.69634e+13 7.70917e+07 -1250.92 3.72944e+13 3.94993e+07 14134.8 GPRESSAVG: 247350 3.34269e+13 -2.73279e+08 1667.39 -4.69634e+13 7.70917e+07 -1254.23 3.72944e+13 3.94993e+07 14134.2 ENERGY: 247350 7190.3494 13105.1545 5817.1615 92.2034 -31485.8478 99999999.9999 0.0000 0.0000 8419.9045 99999999.9999 300.6307 99999999.9999 99999999.9999 300.4208 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247400 3.34269e+13 -2.73278e+08 1923.86 -4.69634e+13 7.70904e+07 -948.672 3.72944e+13 3.95004e+07 14673.7 GPRESSURE: 247400 3.34269e+13 -2.73278e+08 1983.92 -4.69634e+13 7.70903e+07 -977.698 3.72944e+13 3.95004e+07 14688.2 PRESSAVG: 247400 3.34269e+13 -2.73278e+08 2091.82 -4.69634e+13 7.70914e+07 -1674.77 3.72944e+13 3.94994e+07 14513.1 GPRESSAVG: 247400 3.34269e+13 -2.73278e+08 2097.41 -4.69634e+13 7.70914e+07 -1673.07 3.72944e+13 3.94994e+07 14509.3 ENERGY: 247400 7194.5981 13042.9512 5801.5516 88.8312 -31484.9762 99999999.9999 0.0000 0.0000 8415.6846 99999999.9999 300.4800 99999999.9999 99999999.9999 300.2546 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247450 3.34269e+13 -2.73279e+08 1262.95 -4.69634e+13 7.70902e+07 -558.321 3.72944e+13 3.94972e+07 14576.2 GPRESSURE: 247450 3.34269e+13 -2.73279e+08 1274.42 -4.69634e+13 7.70902e+07 -561.549 3.72944e+13 3.94973e+07 14553.5 PRESSAVG: 247450 3.34269e+13 -2.73278e+08 1608.72 -4.69634e+13 7.70915e+07 -1257.02 3.72944e+13 3.94999e+07 14003.8 GPRESSAVG: 247450 3.34269e+13 -2.73278e+08 1606.69 -4.69634e+13 7.70915e+07 -1250.03 3.72944e+13 3.94999e+07 13999.2 ENERGY: 247450 7208.7795 13033.3016 5780.1573 98.0750 -31488.3514 99999999.9999 0.0000 0.0000 8472.3000 99999999.9999 302.5014 99999999.9999 99999999.9999 300.2085 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247500 3.34269e+13 -2.73278e+08 2777.68 -4.69634e+13 7.70917e+07 -778.599 3.72944e+13 3.94997e+07 14043.7 GPRESSURE: 247500 3.34269e+13 -2.73278e+08 2703.51 -4.69634e+13 7.70916e+07 -846.659 3.72944e+13 3.94998e+07 14093.5 PRESSAVG: 247500 3.34269e+13 -2.73279e+08 2073.68 -4.69634e+13 7.70915e+07 -1135.53 3.72944e+13 3.94991e+07 14313.5 GPRESSAVG: 247500 3.34269e+13 -2.73279e+08 2076.39 -4.69634e+13 7.70914e+07 -1142.29 3.72944e+13 3.94991e+07 14313 TIMING: 247500 CPU: 8320.35, 0.0338406/step Wall: 8320.35, 0.0338406/step, 0.0329006 hours remaining, 71745 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 247500 7179.6337 13030.1673 5802.3235 88.5184 -31488.5520 99999999.9999 0.0000 0.0000 8558.0632 99999999.9999 305.5636 99999999.9999 99999999.9999 301.7484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247550 3.34269e+13 -2.73278e+08 1917.89 -4.69634e+13 7.70922e+07 -1366.15 3.72944e+13 3.95001e+07 14363.1 GPRESSURE: 247550 3.34269e+13 -2.73278e+08 1980.7 -4.69634e+13 7.70922e+07 -1379.95 3.72944e+13 3.95001e+07 14344 PRESSAVG: 247550 3.34269e+13 -2.73279e+08 2124.43 -4.69634e+13 7.70914e+07 -815.608 3.72944e+13 3.94993e+07 14352.1 GPRESSAVG: 247550 3.34269e+13 -2.73279e+08 2122.88 -4.69634e+13 7.70914e+07 -816.345 3.72944e+13 3.94993e+07 14350.5 ENERGY: 247550 7197.6402 13033.2365 5827.5367 88.2234 -31503.9910 99999999.9999 0.0000 0.0000 8392.4118 99999999.9999 299.6491 99999999.9999 99999999.9999 300.7993 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247600 3.34269e+13 -2.73278e+08 1524.75 -4.69634e+13 7.70932e+07 -1719.57 3.72944e+13 3.94998e+07 14019.3 GPRESSURE: 247600 3.34269e+13 -2.73278e+08 1481.9 -4.69634e+13 7.70932e+07 -1700.24 3.72944e+13 3.94998e+07 13977.7 PRESSAVG: 247600 3.34269e+13 -2.73279e+08 1824.89 -4.69634e+13 7.70921e+07 -1564.51 3.72944e+13 3.94989e+07 14423.7 GPRESSAVG: 247600 3.34269e+13 -2.73279e+08 1825 -4.69634e+13 7.70921e+07 -1559.1 3.72944e+13 3.94989e+07 14417.1 ENERGY: 247600 7209.2612 12954.9919 5794.8249 94.5305 -31467.4748 99999999.9999 0.0000 0.0000 8455.8759 99999999.9999 301.9150 99999999.9999 99999999.9999 300.1127 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247650 3.34269e+13 -2.7328e+08 1939.31 -4.69634e+13 7.70917e+07 -1721.71 3.72944e+13 3.94994e+07 14431.4 GPRESSURE: 247650 3.34269e+13 -2.7328e+08 1867.57 -4.69634e+13 7.70916e+07 -1786.46 3.72944e+13 3.94994e+07 14455.4 PRESSAVG: 247650 3.34269e+13 -2.73279e+08 1853.59 -4.69634e+13 7.70916e+07 -931.897 3.72944e+13 3.94995e+07 14472.1 GPRESSAVG: 247650 3.34269e+13 -2.73279e+08 1850.19 -4.69634e+13 7.70915e+07 -932.195 3.72944e+13 3.94995e+07 14471.4 ENERGY: 247650 7193.8897 12939.9008 5837.0418 81.5868 -31488.3853 99999999.9999 0.0000 0.0000 8398.8017 99999999.9999 299.8772 99999999.9999 99999999.9999 299.2749 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247700 3.34269e+13 -2.73279e+08 2187.09 -4.69634e+13 7.70918e+07 -1614.92 3.72944e+13 3.95004e+07 13982 GPRESSURE: 247700 3.34269e+13 -2.73279e+08 2182.25 -4.69634e+13 7.70919e+07 -1621.1 3.72944e+13 3.95004e+07 13927.5 PRESSAVG: 247700 3.34269e+13 -2.73279e+08 2272.94 -4.69634e+13 7.70913e+07 -1718.02 3.72944e+13 3.94991e+07 14113.1 GPRESSAVG: 247700 3.34269e+13 -2.73279e+08 2270.53 -4.69634e+13 7.70913e+07 -1722.46 3.72944e+13 3.94991e+07 14106.8 ENERGY: 247700 7170.3416 12981.4227 5840.3151 86.3122 -31488.6325 99999999.9999 0.0000 0.0000 8434.5920 99999999.9999 301.1551 99999999.9999 99999999.9999 298.4303 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247750 3.34269e+13 -2.73278e+08 1644.11 -4.69634e+13 7.70908e+07 -1113.99 3.72944e+13 3.94996e+07 14763.2 GPRESSURE: 247750 3.34269e+13 -2.73278e+08 1643.74 -4.69634e+13 7.70908e+07 -1075.14 3.72944e+13 3.94996e+07 14714.9 PRESSAVG: 247750 3.34269e+13 -2.73278e+08 1940.68 -4.69634e+13 7.70913e+07 -1164.88 3.72944e+13 3.94996e+07 14545.7 GPRESSAVG: 247750 3.34269e+13 -2.73278e+08 1949.53 -4.69634e+13 7.70912e+07 -1163.23 3.72944e+13 3.94996e+07 14546.2 ENERGY: 247750 7206.2124 13019.4410 5841.3164 89.6464 -31476.5392 99999999.9999 0.0000 0.0000 8358.8779 99999999.9999 298.4517 99999999.9999 99999999.9999 298.6227 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247800 3.34269e+13 -2.73279e+08 1780.67 -4.69634e+13 7.7091e+07 -1244.92 3.72944e+13 3.94987e+07 14391.3 GPRESSURE: 247800 3.34269e+13 -2.73279e+08 1793.19 -4.69634e+13 7.7091e+07 -1322.83 3.72944e+13 3.94986e+07 14377.4 PRESSAVG: 247800 3.34269e+13 -2.73279e+08 1896.32 -4.69634e+13 7.70917e+07 -1298.57 3.72944e+13 3.94998e+07 13950.7 GPRESSAVG: 247800 3.34269e+13 -2.73279e+08 1893.35 -4.69634e+13 7.70917e+07 -1297.6 3.72944e+13 3.94998e+07 13946.7 ENERGY: 247800 7173.0659 13042.4705 5802.3173 98.0199 -31489.5669 99999999.9999 0.0000 0.0000 8403.0359 99999999.9999 300.0284 99999999.9999 99999999.9999 298.7576 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247850 3.34269e+13 -2.73279e+08 1527.98 -4.69634e+13 7.70902e+07 -971.291 3.72944e+13 3.95003e+07 14292.6 GPRESSURE: 247850 3.34269e+13 -2.73279e+08 1565.31 -4.69634e+13 7.70903e+07 -944.454 3.72944e+13 3.95003e+07 14305.8 PRESSAVG: 247850 3.34269e+13 -2.73279e+08 1807.05 -4.69634e+13 7.70914e+07 -1047.55 3.72944e+13 3.95e+07 14398.2 GPRESSAVG: 247850 3.34269e+13 -2.73279e+08 1809.01 -4.69634e+13 7.70914e+07 -1046.5 3.72944e+13 3.95e+07 14395.1 ENERGY: 247850 7223.9257 13006.7846 5797.4643 103.7726 -31507.7634 99999999.9999 0.0000 0.0000 8378.4129 99999999.9999 299.1492 99999999.9999 99999999.9999 299.0528 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247900 3.34269e+13 -2.73278e+08 2087.85 -4.69634e+13 7.70923e+07 -1372.03 3.72944e+13 3.94989e+07 14145 GPRESSURE: 247900 3.34269e+13 -2.73278e+08 2079.3 -4.69634e+13 7.70923e+07 -1373.73 3.72944e+13 3.94989e+07 14094.2 PRESSAVG: 247900 3.34269e+13 -2.73278e+08 2018.08 -4.69634e+13 7.70916e+07 -1234.78 3.72944e+13 3.94992e+07 14375.5 GPRESSAVG: 247900 3.34269e+13 -2.73278e+08 2015.22 -4.69634e+13 7.70916e+07 -1235.08 3.72944e+13 3.94992e+07 14369.1 ENERGY: 247900 7212.9374 13029.4530 5837.7479 89.7641 -31487.8831 99999999.9999 0.0000 0.0000 8323.5490 99999999.9999 297.1903 99999999.9999 99999999.9999 297.2724 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 247950 3.34269e+13 -2.73278e+08 1389.79 -4.69634e+13 7.70912e+07 -1551.52 3.72944e+13 3.95009e+07 14664.7 GPRESSURE: 247950 3.34269e+13 -2.73278e+08 1413.52 -4.69634e+13 7.70912e+07 -1509.31 3.72944e+13 3.95009e+07 14720.7 PRESSAVG: 247950 3.34269e+13 -2.73279e+08 2062.9 -4.69634e+13 7.70913e+07 -1358.52 3.72944e+13 3.94994e+07 14078.2 GPRESSAVG: 247950 3.34269e+13 -2.73279e+08 2063.63 -4.69634e+13 7.70913e+07 -1361.96 3.72944e+13 3.94994e+07 14078 ENERGY: 247950 7201.8897 13049.9713 5819.0926 98.5700 -31468.8520 99999999.9999 0.0000 0.0000 8319.3281 99999999.9999 297.0396 99999999.9999 99999999.9999 298.2810 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248000 3.34269e+13 -2.73278e+08 1442.84 -4.69634e+13 7.70926e+07 -1816.03 3.72944e+13 3.95007e+07 14448.6 GPRESSURE: 248000 3.34269e+13 -2.73278e+08 1481.03 -4.69634e+13 7.70926e+07 -1775.16 3.72944e+13 3.95007e+07 14489.5 PRESSAVG: 248000 3.34269e+13 -2.73278e+08 1739.32 -4.69634e+13 7.70918e+07 -1097.77 3.72944e+13 3.94994e+07 14336.3 GPRESSAVG: 248000 3.34269e+13 -2.73278e+08 1739.24 -4.69634e+13 7.70918e+07 -1097.14 3.72944e+13 3.94994e+07 14333 TIMING: 248000 CPU: 8337.37, 0.0340399/step Wall: 8337.37, 0.0340399/step, 0.0283666 hours remaining, 71934 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248000 7247.3660 13010.6898 5812.9752 80.1051 -31464.2863 99999999.9999 0.0000 0.0000 8363.8568 99999999.9999 298.6295 99999999.9999 99999999.9999 298.5083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING COORDINATES TO DCD FILE AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 248050 3.34269e+13 -2.73279e+08 1898.42 -4.69634e+13 7.7091e+07 -1214.81 3.72944e+13 3.94992e+07 14132.3 GPRESSURE: 248050 3.34269e+13 -2.73279e+08 2009.2 -4.69634e+13 7.7091e+07 -1220.86 3.72944e+13 3.94993e+07 14151.6 PRESSAVG: 248050 3.34269e+13 -2.73279e+08 1801.88 -4.69634e+13 7.70919e+07 -1374.72 3.72944e+13 3.94992e+07 14226.2 GPRESSAVG: 248050 3.34269e+13 -2.73279e+08 1804.22 -4.69634e+13 7.70919e+07 -1373.17 3.72944e+13 3.94992e+07 14222.2 ENERGY: 248050 7181.4213 13029.1070 5812.3384 95.9486 -31477.2425 99999999.9999 0.0000 0.0000 8324.0144 99999999.9999 297.2069 99999999.9999 99999999.9999 297.4265 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248100 3.34269e+13 -2.73279e+08 2572.68 -4.69634e+13 7.70908e+07 -1293.11 3.72944e+13 3.9501e+07 13355.5 GPRESSURE: 248100 3.34269e+13 -2.73279e+08 2596.1 -4.69634e+13 7.70908e+07 -1261.23 3.72944e+13 3.95011e+07 13389.4 PRESSAVG: 248100 3.34269e+13 -2.73279e+08 2109.84 -4.69634e+13 7.70913e+07 -1210.44 3.72944e+13 3.94998e+07 14513.6 GPRESSAVG: 248100 3.34269e+13 -2.73279e+08 2108.92 -4.69634e+13 7.70912e+07 -1213.43 3.72944e+13 3.94998e+07 14514.6 ENERGY: 248100 7127.1070 12978.5618 5845.3197 93.2980 -31469.2679 99999999.9999 0.0000 0.0000 8368.9478 99999999.9999 298.8113 99999999.9999 99999999.9999 298.4674 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248150 3.34269e+13 -2.7328e+08 1471.18 -4.69634e+13 7.70908e+07 -1474.41 3.72944e+13 3.94992e+07 14124.7 GPRESSURE: 248150 3.34269e+13 -2.7328e+08 1448.63 -4.69634e+13 7.70908e+07 -1521.01 3.72944e+13 3.94991e+07 14083.9 PRESSAVG: 248150 3.34269e+13 -2.73279e+08 1773.12 -4.69634e+13 7.70911e+07 -1399.06 3.72944e+13 3.94994e+07 14203.4 GPRESSAVG: 248150 3.34269e+13 -2.73279e+08 1770.05 -4.69634e+13 7.70911e+07 -1396.33 3.72944e+13 3.94994e+07 14194.7 ENERGY: 248150 7174.9471 13021.6750 5821.7627 84.6435 -31518.2815 99999999.9999 0.0000 0.0000 8319.8982 99999999.9999 297.0600 99999999.9999 99999999.9999 297.6844 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248200 3.34269e+13 -2.73279e+08 1717.39 -4.69634e+13 7.70914e+07 -1235.27 3.72944e+13 3.94982e+07 14222.7 GPRESSURE: 248200 3.34269e+13 -2.73279e+08 1722.5 -4.69634e+13 7.70914e+07 -1329.29 3.72944e+13 3.94983e+07 14247.2 PRESSAVG: 248200 3.34269e+13 -2.73279e+08 1707.12 -4.69634e+13 7.70914e+07 -1240.87 3.72944e+13 3.94997e+07 14334.4 GPRESSAVG: 248200 3.34269e+13 -2.73279e+08 1709.04 -4.69634e+13 7.70914e+07 -1244.08 3.72944e+13 3.94997e+07 14332.9 ENERGY: 248200 7228.3560 12981.3769 5801.7903 84.3040 -31481.4297 99999999.9999 0.0000 0.0000 8375.9225 99999999.9999 299.0603 99999999.9999 99999999.9999 297.7488 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248250 3.34269e+13 -2.73278e+08 1985.62 -4.69634e+13 7.70923e+07 -1200.34 3.72944e+13 3.94987e+07 13678.8 GPRESSURE: 248250 3.34269e+13 -2.73278e+08 2003.47 -4.69634e+13 7.70924e+07 -1264.69 3.72944e+13 3.94987e+07 13608.2 PRESSAVG: 248250 3.34269e+13 -2.73279e+08 1868.31 -4.69634e+13 7.70915e+07 -1311.37 3.72944e+13 3.9499e+07 14303.4 GPRESSAVG: 248250 3.34269e+13 -2.73279e+08 1869.07 -4.69634e+13 7.70914e+07 -1307.85 3.72944e+13 3.9499e+07 14297.8 ENERGY: 248250 7188.7040 12973.9339 5811.7352 84.5931 -31475.2198 99999999.9999 0.0000 0.0000 8445.0945 99999999.9999 301.5301 99999999.9999 99999999.9999 298.4100 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248300 3.34269e+13 -2.73279e+08 1606.33 -4.69634e+13 7.7093e+07 -1285.96 3.72944e+13 3.94998e+07 14841 GPRESSURE: 248300 3.34269e+13 -2.73279e+08 1566.3 -4.69634e+13 7.7093e+07 -1321.8 3.72944e+13 3.94997e+07 14864.7 PRESSAVG: 248300 3.34269e+13 -2.73279e+08 2127.18 -4.69634e+13 7.70918e+07 -1575.74 3.72944e+13 3.94998e+07 13946.3 GPRESSAVG: 248300 3.34269e+13 -2.73279e+08 2128.1 -4.69634e+13 7.70918e+07 -1579.42 3.72944e+13 3.94998e+07 13942.8 ENERGY: 248300 7191.0711 13020.5800 5776.6841 85.5240 -31456.7648 99999999.9999 0.0000 0.0000 8441.5867 99999999.9999 301.4048 99999999.9999 99999999.9999 299.2148 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248350 3.34269e+13 -2.73278e+08 2048.04 -4.69634e+13 7.70921e+07 -1553.02 3.72944e+13 3.9498e+07 14877.2 GPRESSURE: 248350 3.34269e+13 -2.73278e+08 2054.72 -4.69634e+13 7.70921e+07 -1584.43 3.72944e+13 3.9498e+07 14846.1 PRESSAVG: 248350 3.34269e+13 -2.73278e+08 1905.56 -4.69634e+13 7.70917e+07 -1223.46 3.72944e+13 3.94988e+07 14308.3 GPRESSAVG: 248350 3.34269e+13 -2.73278e+08 1899.91 -4.69634e+13 7.70917e+07 -1219.6 3.72944e+13 3.94988e+07 14306.4 ENERGY: 248350 7194.7496 13007.0072 5796.7528 93.4540 -31445.5428 99999999.9999 0.0000 0.0000 8367.3602 99999999.9999 298.7546 99999999.9999 99999999.9999 298.1616 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 LDB: TIME 8376.94 LOAD: AVG 3.02781 MAX 3.34597 PROXIES: TOTAL 428 MAXPE 14 MAXPATCH 7 None 0.984542 LDB: TIME 8376.95 LOAD: AVG 3.02781 MAX 3.08819 PROXIES: TOTAL 477 MAXPE 14 MAXPATCH 8 Refine 0.984542 PRESSURE: 248400 3.34269e+13 -2.73278e+08 1678.2 -4.69634e+13 7.70915e+07 -1648.9 3.72944e+13 3.94995e+07 14392.2 GPRESSURE: 248400 3.34269e+13 -2.73278e+08 1641.29 -4.69634e+13 7.70915e+07 -1690.7 3.72944e+13 3.94995e+07 14402.3 PRESSAVG: 248400 3.34269e+13 -2.73279e+08 1920.75 -4.69634e+13 7.70913e+07 -1337.4 3.72944e+13 3.94994e+07 14364.4 GPRESSAVG: 248400 3.34269e+13 -2.73279e+08 1927.2 -4.69634e+13 7.70913e+07 -1334.38 3.72944e+13 3.94994e+07 14363.5 ENERGY: 248400 7254.3336 12965.8231 5841.2388 92.5015 -31511.4134 99999999.9999 0.0000 0.0000 8424.6113 99999999.9999 300.7987 99999999.9999 99999999.9999 299.0796 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248450 3.34269e+13 -2.73278e+08 2283.37 -4.69634e+13 7.70912e+07 -561.661 3.72944e+13 3.9499e+07 14417.6 GPRESSURE: 248450 3.34269e+13 -2.73278e+08 2271.55 -4.69634e+13 7.70912e+07 -533.658 3.72944e+13 3.9499e+07 14421.1 PRESSAVG: 248450 3.34269e+13 -2.73278e+08 1996.63 -4.69634e+13 7.70914e+07 -1196.83 3.72944e+13 3.94992e+07 14648.8 GPRESSAVG: 248450 3.34269e+13 -2.73278e+08 1993.5 -4.69634e+13 7.70914e+07 -1195.55 3.72944e+13 3.94992e+07 14643.7 ENERGY: 248450 7186.0149 13024.4255 5794.7335 96.8615 -31498.8986 99999999.9999 0.0000 0.0000 8463.7302 99999999.9999 302.1955 99999999.9999 99999999.9999 300.6000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248500 3.34269e+13 -2.73279e+08 783.269 -4.69634e+13 7.70909e+07 -703.608 3.72944e+13 3.94995e+07 14829.6 GPRESSURE: 248500 3.34269e+13 -2.73279e+08 749.971 -4.69634e+13 7.70909e+07 -715.02 3.72944e+13 3.94996e+07 14845.8 PRESSAVG: 248500 3.34269e+13 -2.73279e+08 1932.93 -4.69634e+13 7.70913e+07 -1073.48 3.72944e+13 3.94991e+07 14160.8 GPRESSAVG: 248500 3.34269e+13 -2.73279e+08 1930.51 -4.69634e+13 7.70913e+07 -1071.27 3.72944e+13 3.94991e+07 14158.3 TIMING: 248500 CPU: 8354.34, 0.0339408/step Wall: 8354.34, 0.0339408/step, 0.02357 hours remaining, 71774 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248500 7181.2833 12996.9374 5851.4950 98.4716 -31480.6422 99999999.9999 0.0000 0.0000 8369.7522 99999999.9999 298.8400 99999999.9999 99999999.9999 299.3205 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248550 3.34269e+13 -2.73279e+08 1736.29 -4.69634e+13 7.70911e+07 -1610.6 3.72944e+13 3.95002e+07 14973.7 GPRESSURE: 248550 3.34269e+13 -2.73279e+08 1716.45 -4.69634e+13 7.70912e+07 -1690.47 3.72944e+13 3.95002e+07 14909.5 PRESSAVG: 248550 3.34269e+13 -2.73279e+08 1698.47 -4.69634e+13 7.70918e+07 -1459.4 3.72944e+13 3.9499e+07 14446.4 GPRESSAVG: 248550 3.34269e+13 -2.73279e+08 1701.38 -4.69634e+13 7.70918e+07 -1466.08 3.72944e+13 3.9499e+07 14439.6 ENERGY: 248550 7223.1264 12981.4759 5823.2213 91.1323 -31464.9756 99999999.9999 0.0000 0.0000 8421.2480 99999999.9999 300.6786 99999999.9999 99999999.9999 299.5750 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248600 3.34269e+13 -2.73279e+08 2190.2 -4.69634e+13 7.70926e+07 -1359.52 3.72944e+13 3.94999e+07 14463.8 GPRESSURE: 248600 3.34269e+13 -2.73278e+08 2136.43 -4.69634e+13 7.70926e+07 -1304.18 3.72944e+13 3.94999e+07 14498.8 PRESSAVG: 248600 3.34269e+13 -2.73278e+08 1739.38 -4.69634e+13 7.70914e+07 -1321.22 3.72944e+13 3.94992e+07 14175.2 GPRESSAVG: 248600 3.34269e+13 -2.73278e+08 1741.32 -4.69634e+13 7.70914e+07 -1320.42 3.72944e+13 3.94992e+07 14171.9 ENERGY: 248600 7151.8722 13109.0774 5847.5503 91.7364 -31495.4872 99999999.9999 0.0000 0.0000 8378.5217 99999999.9999 299.1531 99999999.9999 99999999.9999 299.1747 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248650 3.34269e+13 -2.73278e+08 2357.98 -4.69634e+13 7.70922e+07 -1941.35 3.72944e+13 3.94996e+07 13940.7 GPRESSURE: 248650 3.34269e+13 -2.73278e+08 2302.76 -4.69634e+13 7.70922e+07 -1966.23 3.72944e+13 3.94996e+07 13973.5 PRESSAVG: 248650 3.34269e+13 -2.73279e+08 1895.57 -4.69634e+13 7.70914e+07 -1454.46 3.72944e+13 3.95002e+07 14435.6 GPRESSAVG: 248650 3.34269e+13 -2.73279e+08 1893.83 -4.69634e+13 7.70914e+07 -1449.93 3.72944e+13 3.95002e+07 14433.1 ENERGY: 248650 7179.0532 13041.3274 5833.1284 89.4929 -31449.4672 99999999.9999 0.0000 0.0000 8440.8141 99999999.9999 301.3772 99999999.9999 99999999.9999 301.5398 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248700 3.34269e+13 -2.73279e+08 2125.63 -4.69634e+13 7.70922e+07 -705.192 3.72944e+13 3.94989e+07 14412.3 GPRESSURE: 248700 3.34269e+13 -2.73279e+08 2132.63 -4.69634e+13 7.70923e+07 -731.085 3.72944e+13 3.94989e+07 14331.4 PRESSAVG: 248700 3.34269e+13 -2.73279e+08 2056.37 -4.69634e+13 7.70915e+07 -1133.39 3.72944e+13 3.94992e+07 14236.1 GPRESSAVG: 248700 3.34269e+13 -2.73279e+08 2056.8 -4.69634e+13 7.70915e+07 -1133.97 3.72944e+13 3.94992e+07 14234.1 ENERGY: 248700 7242.4949 13086.8664 5859.5097 95.8735 -31461.2505 99999999.9999 0.0000 0.0000 8464.8178 99999999.9999 302.2343 99999999.9999 99999999.9999 302.7353 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248750 3.34269e+13 -2.73278e+08 2355.24 -4.69634e+13 7.70911e+07 -1491.65 3.72944e+13 3.94989e+07 13652.7 GPRESSURE: 248750 3.34269e+13 -2.73278e+08 2306.04 -4.69634e+13 7.7091e+07 -1504.42 3.72944e+13 3.94989e+07 13694.4 PRESSAVG: 248750 3.34269e+13 -2.73279e+08 1883.29 -4.69634e+13 7.70919e+07 -1108.19 3.72944e+13 3.94996e+07 14210.9 GPRESSAVG: 248750 3.34269e+13 -2.73279e+08 1882.98 -4.69634e+13 7.70919e+07 -1106.4 3.72944e+13 3.94996e+07 14205.1 ENERGY: 248750 7197.2424 13055.5436 5876.3322 93.6688 -31492.1204 99999999.9999 0.0000 0.0000 8500.4570 99999999.9999 303.5068 99999999.9999 99999999.9999 302.9260 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248800 3.34269e+13 -2.7328e+08 1894.68 -4.69634e+13 7.70913e+07 -944.4 3.72944e+13 3.94985e+07 14365.8 GPRESSURE: 248800 3.34269e+13 -2.7328e+08 1853.14 -4.69634e+13 7.70913e+07 -914.947 3.72944e+13 3.94985e+07 14392.2 PRESSAVG: 248800 3.34269e+13 -2.73279e+08 1740.56 -4.69634e+13 7.70918e+07 -1311.68 3.72944e+13 3.94994e+07 14265.7 GPRESSAVG: 248800 3.34269e+13 -2.73279e+08 1735.88 -4.69634e+13 7.70918e+07 -1314.85 3.72944e+13 3.94995e+07 14268.4 ENERGY: 248800 7196.8426 13036.7938 5884.9343 86.8269 -31471.7313 99999999.9999 0.0000 0.0000 8527.2260 99999999.9999 304.4626 99999999.9999 99999999.9999 302.4824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248850 3.34269e+13 -2.73278e+08 2169.73 -4.69634e+13 7.70915e+07 -1073.36 3.72944e+13 3.94993e+07 15146.9 GPRESSURE: 248850 3.34269e+13 -2.73279e+08 2183.93 -4.69634e+13 7.70915e+07 -1104.39 3.72944e+13 3.94993e+07 15173.3 PRESSAVG: 248850 3.34269e+13 -2.73279e+08 1927.57 -4.69634e+13 7.70914e+07 -1163.6 3.72944e+13 3.94991e+07 14369.7 GPRESSAVG: 248850 3.34269e+13 -2.73279e+08 1930.89 -4.69634e+13 7.70913e+07 -1161.47 3.72944e+13 3.94991e+07 14364.3 ENERGY: 248850 7228.2886 13029.1630 5834.0050 92.7375 -31492.9133 99999999.9999 0.0000 0.0000 8569.1255 99999999.9999 305.9586 99999999.9999 99999999.9999 301.8279 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248900 3.34269e+13 -2.73278e+08 1733.6 -4.69634e+13 7.70925e+07 -1236.44 3.72944e+13 3.9499e+07 13710 GPRESSURE: 248900 3.34269e+13 -2.73278e+08 1710.11 -4.69634e+13 7.70924e+07 -1212.42 3.72944e+13 3.94991e+07 13753.4 PRESSAVG: 248900 3.34269e+13 -2.73279e+08 2004.02 -4.69634e+13 7.70914e+07 -1216.78 3.72944e+13 3.94993e+07 14168 GPRESSAVG: 248900 3.34269e+13 -2.73279e+08 2007.92 -4.69634e+13 7.70914e+07 -1215.16 3.72944e+13 3.94993e+07 14165 ENERGY: 248900 7245.1648 13056.2098 5846.8450 97.8691 -31487.4897 99999999.9999 0.0000 0.0000 8449.4890 99999999.9999 301.6870 99999999.9999 99999999.9999 304.1455 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 248950 3.34269e+13 -2.73279e+08 1887.23 -4.69634e+13 7.70915e+07 -2426.72 3.72944e+13 3.95014e+07 13614.1 GPRESSURE: 248950 3.34269e+13 -2.73279e+08 1944.49 -4.69634e+13 7.70916e+07 -2483.44 3.72944e+13 3.95014e+07 13550.4 PRESSAVG: 248950 3.34269e+13 -2.73279e+08 1746.14 -4.69634e+13 7.70916e+07 -1293.38 3.72944e+13 3.94991e+07 14183.2 GPRESSAVG: 248950 3.34269e+13 -2.73279e+08 1743.22 -4.69634e+13 7.70916e+07 -1289.74 3.72944e+13 3.94992e+07 14179 ENERGY: 248950 7192.7891 13183.7270 5862.3986 85.9404 -31495.6813 99999999.9999 0.0000 0.0000 8412.7466 99999999.9999 300.3751 99999999.9999 99999999.9999 302.3079 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249000 3.34269e+13 -2.73279e+08 2302.49 -4.69634e+13 7.70919e+07 -1069.71 3.72944e+13 3.94997e+07 14505.5 GPRESSURE: 249000 3.34269e+13 -2.73279e+08 2215.07 -4.69634e+13 7.70919e+07 -1157.34 3.72944e+13 3.94997e+07 14528.2 PRESSAVG: 249000 3.34269e+13 -2.73278e+08 1804.26 -4.69634e+13 7.70913e+07 -1420.24 3.72944e+13 3.94989e+07 14130.3 GPRESSAVG: 249000 3.34269e+13 -2.73278e+08 1801.83 -4.69634e+13 7.70913e+07 -1426.6 3.72944e+13 3.94989e+07 14125.1 TIMING: 249000 CPU: 8371.36, 0.0340403/step Wall: 8371.36, 0.0340403/step, 0.0189113 hours remaining, 71923 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249000 7230.9009 13168.4673 5875.4810 90.7285 -31471.6975 99999999.9999 0.0000 0.0000 8323.0426 99999999.9999 297.1722 99999999.9999 99999999.9999 301.4392 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 WRITING COORDINATES TO DCD FILE AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 249050 3.34269e+13 -2.73279e+08 1848.65 -4.69634e+13 7.70913e+07 -479.876 3.72944e+13 3.95002e+07 14843.8 GPRESSURE: 249050 3.34269e+13 -2.73279e+08 1874.41 -4.69634e+13 7.70912e+07 -509.918 3.72944e+13 3.95001e+07 14895.4 PRESSAVG: 249050 3.34269e+13 -2.73279e+08 2109.41 -4.69634e+13 7.70919e+07 -1098.13 3.72944e+13 3.94998e+07 14433.1 GPRESSAVG: 249050 3.34269e+13 -2.73279e+08 2111.08 -4.69634e+13 7.70919e+07 -1096.19 3.72944e+13 3.94998e+07 14435.7 ENERGY: 249050 7211.7209 13056.0641 5862.3326 92.3018 -31479.9213 99999999.9999 0.0000 0.0000 8468.4085 99999999.9999 302.3625 99999999.9999 99999999.9999 300.4311 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249100 3.34269e+13 -2.73278e+08 1843.09 -4.69634e+13 7.70915e+07 -652.033 3.72944e+13 3.94993e+07 14133.1 GPRESSURE: 249100 3.34269e+13 -2.73278e+08 1868.72 -4.69634e+13 7.70915e+07 -662.063 3.72944e+13 3.94994e+07 14041.9 PRESSAVG: 249100 3.34269e+13 -2.73278e+08 2185.53 -4.69634e+13 7.70914e+07 -815.074 3.72944e+13 3.94992e+07 14379.9 GPRESSAVG: 249100 3.34269e+13 -2.73278e+08 2192.66 -4.69634e+13 7.70914e+07 -815.741 3.72944e+13 3.94992e+07 14374.5 ENERGY: 249100 7197.8805 12979.7907 5851.7037 87.0489 -31523.5557 99999999.9999 0.0000 0.0000 8515.8235 99999999.9999 304.0554 99999999.9999 99999999.9999 301.7593 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249150 3.34269e+13 -2.73278e+08 2454.37 -4.69634e+13 7.7091e+07 -1061.07 3.72944e+13 3.95e+07 15562.6 GPRESSURE: 249150 3.34269e+13 -2.73278e+08 2456.12 -4.69634e+13 7.70911e+07 -1045.43 3.72944e+13 3.95e+07 15480.2 PRESSAVG: 249150 3.34269e+13 -2.73279e+08 2095.37 -4.69634e+13 7.70917e+07 -1154.97 3.72944e+13 3.94994e+07 14309.6 GPRESSAVG: 249150 3.34269e+13 -2.73279e+08 2089.73 -4.69634e+13 7.70917e+07 -1152.29 3.72944e+13 3.94994e+07 14303.8 ENERGY: 249150 7167.1042 13008.0750 5861.9473 91.2066 -31502.2917 99999999.9999 0.0000 0.0000 8439.0560 99999999.9999 301.3145 99999999.9999 99999999.9999 300.2448 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249200 3.34269e+13 -2.73278e+08 1816.73 -4.69634e+13 7.70906e+07 -1282.07 3.72944e+13 3.94985e+07 14908.1 GPRESSURE: 249200 3.34269e+13 -2.73278e+08 1859.66 -4.69634e+13 7.70907e+07 -1239.74 3.72944e+13 3.94986e+07 14898.2 PRESSAVG: 249200 3.34269e+13 -2.73278e+08 1901.85 -4.69634e+13 7.70917e+07 -1317.62 3.72944e+13 3.94992e+07 14214.4 GPRESSAVG: 249200 3.34269e+13 -2.73278e+08 1906.6 -4.69634e+13 7.70917e+07 -1317.1 3.72944e+13 3.94992e+07 14208.7 ENERGY: 249200 7195.8884 13096.3427 5844.2658 85.0635 -31450.8847 99999999.9999 0.0000 0.0000 8354.9975 99999999.9999 298.3132 99999999.9999 99999999.9999 301.1225 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249250 3.34269e+13 -2.73278e+08 1945 -4.69634e+13 7.70907e+07 -1828.85 3.72944e+13 3.94996e+07 14344 GPRESSURE: 249250 3.34269e+13 -2.73278e+08 1876.32 -4.69634e+13 7.70907e+07 -1833.35 3.72944e+13 3.94997e+07 14336 PRESSAVG: 249250 3.34269e+13 -2.73278e+08 1645.84 -4.69634e+13 7.7091e+07 -1588.81 3.72944e+13 3.94996e+07 14372.3 GPRESSAVG: 249250 3.34269e+13 -2.73278e+08 1642.5 -4.69634e+13 7.7091e+07 -1589.12 3.72944e+13 3.94996e+07 14373 ENERGY: 249250 7225.1439 13009.2593 5861.6741 93.9113 -31509.0495 99999999.9999 0.0000 0.0000 8411.1716 99999999.9999 300.3189 99999999.9999 99999999.9999 299.9591 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249300 3.34269e+13 -2.73279e+08 1487.05 -4.69634e+13 7.7092e+07 -1744.42 3.72944e+13 3.94984e+07 13925 GPRESSURE: 249300 3.34269e+13 -2.73279e+08 1491.75 -4.69634e+13 7.7092e+07 -1704.69 3.72944e+13 3.94984e+07 13893.7 PRESSAVG: 249300 3.34269e+13 -2.73279e+08 1961.79 -4.69634e+13 7.70915e+07 -1313.42 3.72944e+13 3.94995e+07 14129.4 GPRESSAVG: 249300 3.34269e+13 -2.73279e+08 1964.62 -4.69634e+13 7.70915e+07 -1318.51 3.72944e+13 3.94995e+07 14125.7 ENERGY: 249300 7222.3995 13018.4804 5813.5406 89.7770 -31475.3097 99999999.9999 0.0000 0.0000 8365.2243 99999999.9999 298.6783 99999999.9999 99999999.9999 298.6416 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249350 3.34269e+13 -2.73279e+08 1640.27 -4.69634e+13 7.70924e+07 -1018.76 3.72944e+13 3.95001e+07 14730.6 GPRESSURE: 249350 3.34269e+13 -2.73279e+08 1643.08 -4.69634e+13 7.70924e+07 -966.071 3.72944e+13 3.95001e+07 14783.2 PRESSAVG: 249350 3.34269e+13 -2.73279e+08 1719.51 -4.69634e+13 7.70917e+07 -1245.75 3.72944e+13 3.9499e+07 14427.1 GPRESSAVG: 249350 3.34269e+13 -2.73279e+08 1715.86 -4.69634e+13 7.70916e+07 -1237.31 3.72944e+13 3.9499e+07 14421.3 ENERGY: 249350 7184.1777 13077.3446 5804.0912 91.1133 -31474.2272 99999999.9999 0.0000 0.0000 8437.4363 99999999.9999 301.2566 99999999.9999 99999999.9999 299.8519 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249400 3.34269e+13 -2.73279e+08 2312.64 -4.69634e+13 7.7091e+07 -1983.7 3.72944e+13 3.95013e+07 13844 GPRESSURE: 249400 3.34269e+13 -2.73279e+08 2278.68 -4.69634e+13 7.7091e+07 -1894.8 3.72944e+13 3.95013e+07 13825.5 PRESSAVG: 249400 3.34269e+13 -2.73278e+08 2073.72 -4.69634e+13 7.70917e+07 -1093.89 3.72944e+13 3.94999e+07 14104.1 GPRESSAVG: 249400 3.34269e+13 -2.73278e+08 2077.31 -4.69634e+13 7.70917e+07 -1094.73 3.72944e+13 3.94999e+07 14102 ENERGY: 249400 7211.4172 13045.8194 5894.9042 88.9151 -31506.9897 99999999.9999 0.0000 0.0000 8382.0392 99999999.9999 299.2787 99999999.9999 99999999.9999 301.3505 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249450 3.34269e+13 -2.73279e+08 1827.37 -4.69634e+13 7.7091e+07 -1358.72 3.72944e+13 3.94988e+07 14234.8 GPRESSURE: 249450 3.34269e+13 -2.73279e+08 1745.99 -4.69634e+13 7.70909e+07 -1355.75 3.72944e+13 3.94987e+07 14293 PRESSAVG: 249450 3.34269e+13 -2.73279e+08 1983.62 -4.69634e+13 7.70913e+07 -1360.47 3.72944e+13 3.94995e+07 14210.7 GPRESSAVG: 249450 3.34269e+13 -2.73279e+08 1979.77 -4.69634e+13 7.70913e+07 -1365.68 3.72944e+13 3.94995e+07 14205.7 ENERGY: 249450 7208.2934 13031.6566 5828.8698 96.2217 -31515.3929 99999999.9999 0.0000 0.0000 8422.8429 99999999.9999 300.7356 99999999.9999 99999999.9999 299.2499 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249500 3.34269e+13 -2.7328e+08 2057.14 -4.69634e+13 7.70907e+07 -1129.74 3.72944e+13 3.94992e+07 13707.4 GPRESSURE: 249500 3.34269e+13 -2.7328e+08 1983.36 -4.69634e+13 7.70907e+07 -1055.03 3.72944e+13 3.94993e+07 13786.3 PRESSAVG: 249500 3.34269e+13 -2.73279e+08 1952 -4.69634e+13 7.70915e+07 -1267.86 3.72944e+13 3.94993e+07 14549 GPRESSAVG: 249500 3.34269e+13 -2.73279e+08 1953.54 -4.69634e+13 7.70915e+07 -1267.34 3.72944e+13 3.94993e+07 14551.2 TIMING: 249500 CPU: 8388.36, 0.033984/step Wall: 8388.36, 0.033984/step, 0.01416 hours remaining, 71786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249500 7160.5607 13016.9450 5839.6503 83.7331 -31517.8776 99999999.9999 0.0000 0.0000 8382.7530 99999999.9999 299.3042 99999999.9999 99999999.9999 299.9555 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249550 3.34269e+13 -2.73279e+08 1935.78 -4.69634e+13 7.70914e+07 -1029.34 3.72944e+13 3.94995e+07 14018.8 GPRESSURE: 249550 3.34269e+13 -2.73278e+08 1971.98 -4.69634e+13 7.70914e+07 -1082.92 3.72944e+13 3.94995e+07 13886 PRESSAVG: 249550 3.34269e+13 -2.73279e+08 2149.59 -4.69634e+13 7.70915e+07 -1117.15 3.72944e+13 3.9499e+07 14194.4 GPRESSAVG: 249550 3.34269e+13 -2.73279e+08 2156.77 -4.69634e+13 7.70915e+07 -1117.62 3.72944e+13 3.9499e+07 14184.7 ENERGY: 249550 7151.8762 13025.7644 5847.4801 89.0476 -31503.3339 99999999.9999 0.0000 0.0000 8388.5938 99999999.9999 299.5127 99999999.9999 99999999.9999 299.2950 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249600 3.34269e+13 -2.73278e+08 1903.51 -4.69634e+13 7.70926e+07 -1767.07 3.72944e+13 3.94982e+07 13376.2 GPRESSURE: 249600 3.34269e+13 -2.73278e+08 1864.07 -4.69634e+13 7.70926e+07 -1685.82 3.72944e+13 3.94981e+07 13473.6 PRESSAVG: 249600 3.34269e+13 -2.73278e+08 1942.29 -4.69634e+13 7.70916e+07 -1342.37 3.72944e+13 3.94994e+07 14193.2 GPRESSAVG: 249600 3.34269e+13 -2.73278e+08 1932.94 -4.69634e+13 7.70916e+07 -1342.1 3.72944e+13 3.94994e+07 14191.3 ENERGY: 249600 7163.8355 12970.1812 5823.9612 97.5123 -31522.3589 99999999.9999 0.0000 0.0000 8433.7862 99999999.9999 301.1263 99999999.9999 99999999.9999 298.5440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249650 3.34269e+13 -2.73278e+08 1469.31 -4.69634e+13 7.70922e+07 -1541.38 3.72944e+13 3.94984e+07 14305.4 GPRESSURE: 249650 3.34269e+13 -2.73278e+08 1520.45 -4.69634e+13 7.70921e+07 -1541.17 3.72944e+13 3.94984e+07 14298.5 PRESSAVG: 249650 3.34269e+13 -2.73278e+08 1606.04 -4.69634e+13 7.70916e+07 -1065.83 3.72944e+13 3.94998e+07 14169.3 GPRESSAVG: 249650 3.34269e+13 -2.73278e+08 1610.18 -4.69634e+13 7.70916e+07 -1065.34 3.72944e+13 3.94998e+07 14164.6 ENERGY: 249650 7174.5475 12965.5839 5833.6268 94.7274 -31476.8694 99999999.9999 0.0000 0.0000 8418.1407 99999999.9999 300.5677 99999999.9999 99999999.9999 299.7835 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249700 3.34269e+13 -2.73279e+08 2171.97 -4.69634e+13 7.70915e+07 -1499.19 3.72944e+13 3.94996e+07 13609.8 GPRESSURE: 249700 3.34269e+13 -2.73279e+08 2101.55 -4.69634e+13 7.70915e+07 -1531.03 3.72944e+13 3.94996e+07 13604.7 PRESSAVG: 249700 3.34269e+13 -2.73279e+08 1891.54 -4.69634e+13 7.70914e+07 -1204.46 3.72944e+13 3.94989e+07 14552.7 GPRESSAVG: 249700 3.34269e+13 -2.73279e+08 1891.01 -4.69634e+13 7.70914e+07 -1206.84 3.72944e+13 3.94989e+07 14549 ENERGY: 249700 7172.1075 12992.4235 5858.5825 91.3643 -31448.3747 99999999.9999 0.0000 0.0000 8463.9132 99999999.9999 302.2020 99999999.9999 99999999.9999 299.6887 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249750 3.34269e+13 -2.73278e+08 1720.87 -4.69634e+13 7.70912e+07 -1546.25 3.72944e+13 3.94985e+07 14782.5 GPRESSURE: 249750 3.34269e+13 -2.73278e+08 1730.4 -4.69634e+13 7.70911e+07 -1532.41 3.72944e+13 3.94985e+07 14803.4 PRESSAVG: 249750 3.34269e+13 -2.73279e+08 1885.52 -4.69634e+13 7.70915e+07 -1477.14 3.72944e+13 3.94993e+07 14271.8 GPRESSAVG: 249750 3.34269e+13 -2.73279e+08 1883.47 -4.69634e+13 7.70915e+07 -1476.13 3.72944e+13 3.94993e+07 14269.6 ENERGY: 249750 7135.5809 12991.0554 5855.4122 69.7459 -31463.6896 99999999.9999 0.0000 0.0000 8411.1577 99999999.9999 300.3184 99999999.9999 99999999.9999 301.0083 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249800 3.34269e+13 -2.73279e+08 2473.19 -4.69634e+13 7.70917e+07 -1240.48 3.72944e+13 3.95001e+07 13571.7 GPRESSURE: 249800 3.34269e+13 -2.73279e+08 2485.01 -4.69634e+13 7.70917e+07 -1274.99 3.72944e+13 3.95001e+07 13583 PRESSAVG: 249800 3.34269e+13 -2.73278e+08 2124.25 -4.69634e+13 7.70913e+07 -1332.81 3.72944e+13 3.94998e+07 14395.5 GPRESSAVG: 249800 3.34269e+13 -2.73278e+08 2122.05 -4.69634e+13 7.70913e+07 -1333.85 3.72944e+13 3.94998e+07 14390.8 ENERGY: 249800 7217.8974 13040.3281 5814.3512 81.1491 -31467.5205 99999999.9999 0.0000 0.0000 8432.9690 99999999.9999 301.0971 99999999.9999 99999999.9999 299.7206 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249850 3.34269e+13 -2.73279e+08 1530.39 -4.69634e+13 7.70912e+07 -1033.75 3.72944e+13 3.95004e+07 14182.5 GPRESSURE: 249850 3.34269e+13 -2.73279e+08 1549.76 -4.69634e+13 7.70912e+07 -1022.86 3.72944e+13 3.95004e+07 14197.5 PRESSAVG: 249850 3.34269e+13 -2.73278e+08 1805.19 -4.69634e+13 7.70914e+07 -1241.12 3.72944e+13 3.94997e+07 14323.9 GPRESSAVG: 249850 3.34269e+13 -2.73278e+08 1809.01 -4.69634e+13 7.70914e+07 -1240.87 3.72944e+13 3.94997e+07 14317.8 ENERGY: 249850 7196.2518 12941.3969 5851.3038 97.7861 -31472.5661 99999999.9999 0.0000 0.0000 8392.8266 99999999.9999 299.6639 99999999.9999 99999999.9999 299.4264 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249900 3.34269e+13 -2.73278e+08 2331.83 -4.69634e+13 7.7091e+07 -1224.04 3.72944e+13 3.95001e+07 13737.3 GPRESSURE: 249900 3.34269e+13 -2.73278e+08 2284.72 -4.69634e+13 7.7091e+07 -1175.85 3.72944e+13 3.95002e+07 13810.4 PRESSAVG: 249900 3.34269e+13 -2.73279e+08 1802.06 -4.69634e+13 7.70913e+07 -994.089 3.72944e+13 3.9499e+07 14292.1 GPRESSAVG: 249900 3.34269e+13 -2.73279e+08 1798.73 -4.69634e+13 7.70913e+07 -991.217 3.72944e+13 3.9499e+07 14292.2 ENERGY: 249900 7144.3373 12995.2376 5830.6629 88.9470 -31485.1121 99999999.9999 0.0000 0.0000 8335.5498 99999999.9999 297.6188 99999999.9999 99999999.9999 298.1345 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 249950 3.34269e+13 -2.73278e+08 2048.27 -4.69634e+13 7.70923e+07 -1491.24 3.72944e+13 3.94986e+07 14350.7 GPRESSURE: 249950 3.34269e+13 -2.73278e+08 2055.6 -4.69634e+13 7.70923e+07 -1514.93 3.72944e+13 3.94985e+07 14393.1 PRESSAVG: 249950 3.34269e+13 -2.73279e+08 1924.75 -4.69634e+13 7.70917e+07 -1285.76 3.72944e+13 3.94994e+07 14380.9 GPRESSAVG: 249950 3.34269e+13 -2.73279e+08 1929.63 -4.69634e+13 7.70917e+07 -1282.59 3.72944e+13 3.94994e+07 14380.7 ENERGY: 249950 7208.3668 12949.4985 5834.7653 90.6301 -31453.7064 99999999.9999 0.0000 0.0000 8363.8933 99999999.9999 298.6308 99999999.9999 99999999.9999 297.7932 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING COORDINATES TO DCD FILE AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250000 3.34269e+13 -2.73278e+08 1745.33 -4.69634e+13 7.70905e+07 -1158.55 3.72944e+13 3.94987e+07 13766.4 GPRESSURE: 250000 3.34269e+13 -2.73278e+08 1703.78 -4.69634e+13 7.70904e+07 -1190.17 3.72944e+13 3.94987e+07 13743.6 PRESSAVG: 250000 3.34269e+13 -2.73278e+08 1898.83 -4.69634e+13 7.70915e+07 -1294.98 3.72944e+13 3.94991e+07 14279 GPRESSAVG: 250000 3.34269e+13 -2.73278e+08 1897.8 -4.69634e+13 7.70915e+07 -1293.75 3.72944e+13 3.94991e+07 14273.5 TIMING: 250000 CPU: 8405.29, 0.0338778/step Wall: 8405.29, 0.0338778/step, 0.0094105 hours remaining, 71869 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 7208.0090 12948.2843 5837.7493 98.2365 -31453.6021 99999999.9999 0.0000 0.0000 8287.7467 99999999.9999 295.9120 99999999.9999 99999999.9999 297.5478 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 250050 3.34269e+13 -2.73279e+08 1912.32 -4.69634e+13 7.70915e+07 -1202.8 3.72944e+13 3.95006e+07 13952.9 GPRESSURE: 250050 3.34269e+13 -2.73279e+08 1888.47 -4.69634e+13 7.70915e+07 -1223.28 3.72944e+13 3.95005e+07 13955.6 PRESSAVG: 250050 3.34269e+13 -2.73279e+08 1871.85 -4.69634e+13 7.70915e+07 -1130.5 3.72944e+13 3.94997e+07 14338.5 GPRESSAVG: 250050 3.34269e+13 -2.73279e+08 1868.83 -4.69634e+13 7.70915e+07 -1133 3.72944e+13 3.94997e+07 14337.8 ENERGY: 250050 7167.7003 12988.7129 5804.8166 95.8116 -31459.2115 99999999.9999 0.0000 0.0000 8307.8321 99999999.9999 296.6292 99999999.9999 99999999.9999 296.3484 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250100 3.34269e+13 -2.73279e+08 1806.44 -4.69634e+13 7.70921e+07 -1424.87 3.72944e+13 3.94999e+07 14848.3 GPRESSURE: 250100 3.34269e+13 -2.73279e+08 1773.88 -4.69634e+13 7.70921e+07 -1409.5 3.72944e+13 3.94999e+07 14838.3 PRESSAVG: 250100 3.34269e+13 -2.73279e+08 1585.25 -4.69634e+13 7.70915e+07 -1216.14 3.72944e+13 3.94994e+07 14068.5 GPRESSAVG: 250100 3.34269e+13 -2.73279e+08 1585.73 -4.69634e+13 7.70915e+07 -1221 3.72944e+13 3.94994e+07 14063 ENERGY: 250100 7155.3293 13050.8246 5800.1413 80.7528 -31465.7339 99999999.9999 0.0000 0.0000 8322.8890 99999999.9999 297.1668 99999999.9999 99999999.9999 297.1423 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250150 3.34269e+13 -2.73279e+08 1799.98 -4.69634e+13 7.70918e+07 -1279.48 3.72944e+13 3.95008e+07 13985.5 GPRESSURE: 250150 3.34269e+13 -2.73279e+08 1820.5 -4.69634e+13 7.70917e+07 -1266.79 3.72944e+13 3.95008e+07 14072.4 PRESSAVG: 250150 3.34269e+13 -2.73278e+08 1985.73 -4.69634e+13 7.70917e+07 -1401.97 3.72944e+13 3.94996e+07 14283.8 GPRESSAVG: 250150 3.34269e+13 -2.73278e+08 1989.73 -4.69634e+13 7.70917e+07 -1395.97 3.72944e+13 3.94996e+07 14284.6 ENERGY: 250150 7183.3636 12919.1293 5791.9851 88.6453 -31456.6392 99999999.9999 0.0000 0.0000 8456.7349 99999999.9999 301.9457 99999999.9999 99999999.9999 298.2440 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250200 3.34269e+13 -2.73279e+08 1623.3 -4.69634e+13 7.70913e+07 -1448.31 3.72944e+13 3.94992e+07 14413 GPRESSURE: 250200 3.34269e+13 -2.73279e+08 1642.28 -4.69634e+13 7.70912e+07 -1429.1 3.72944e+13 3.94991e+07 14390.2 PRESSAVG: 250200 3.34269e+13 -2.73279e+08 1948.45 -4.69634e+13 7.70914e+07 -1396.41 3.72944e+13 3.9499e+07 14333.1 GPRESSAVG: 250200 3.34269e+13 -2.73279e+08 1944.92 -4.69634e+13 7.70913e+07 -1394.26 3.72944e+13 3.9499e+07 14330.1 ENERGY: 250200 7141.7930 12917.2837 5830.6274 87.3434 -31442.3450 99999999.9999 0.0000 0.0000 8452.7398 99999999.9999 301.8030 99999999.9999 99999999.9999 298.9293 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250250 3.34269e+13 -2.73278e+08 1952.42 -4.69634e+13 7.70913e+07 -950.873 3.72944e+13 3.94979e+07 15905.6 GPRESSURE: 250250 3.34269e+13 -2.73278e+08 1944.19 -4.69634e+13 7.70913e+07 -942.451 3.72944e+13 3.94978e+07 15811.9 PRESSAVG: 250250 3.34269e+13 -2.73279e+08 1718.91 -4.69634e+13 7.70919e+07 -912.001 3.72944e+13 3.94991e+07 14120.4 GPRESSAVG: 250250 3.34269e+13 -2.73279e+08 1723.8 -4.69634e+13 7.70919e+07 -911.947 3.72944e+13 3.94991e+07 14112.6 ENERGY: 250250 7152.6950 12980.1523 5796.6090 97.7515 -31463.7913 99999999.9999 0.0000 0.0000 8417.9736 99999999.9999 300.5617 99999999.9999 99999999.9999 298.6994 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250300 3.34269e+13 -2.73278e+08 2678.9 -4.69634e+13 7.70914e+07 -1924.9 3.72944e+13 3.94981e+07 13972.3 GPRESSURE: 250300 3.34269e+13 -2.73278e+08 2635.58 -4.69634e+13 7.70914e+07 -1948.39 3.72944e+13 3.9498e+07 13986.5 PRESSAVG: 250300 3.34269e+13 -2.73278e+08 2181.35 -4.69634e+13 7.70917e+07 -1595.49 3.72944e+13 3.94996e+07 14210.3 GPRESSAVG: 250300 3.34269e+13 -2.73278e+08 2176.39 -4.69634e+13 7.70917e+07 -1596.34 3.72944e+13 3.94996e+07 14206.1 ENERGY: 250300 7160.9855 12955.1040 5823.8565 92.8468 -31461.2356 99999999.9999 0.0000 0.0000 8371.2201 99999999.9999 298.8924 99999999.9999 99999999.9999 297.6987 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250350 3.34269e+13 -2.73278e+08 1340.92 -4.69634e+13 7.70906e+07 -736.596 3.72944e+13 3.94987e+07 15265.9 GPRESSURE: 250350 3.34269e+13 -2.73278e+08 1435.67 -4.69634e+13 7.70906e+07 -740.912 3.72944e+13 3.94986e+07 15193.4 PRESSAVG: 250350 3.34269e+13 -2.73278e+08 1916.79 -4.69634e+13 7.70914e+07 -1326.41 3.72944e+13 3.94995e+07 14284.2 GPRESSAVG: 250350 3.34269e+13 -2.73278e+08 1914.67 -4.69634e+13 7.70914e+07 -1334.38 3.72944e+13 3.94995e+07 14286.5 ENERGY: 250350 7136.3701 12981.6405 5778.0713 85.2918 -31447.9682 99999999.9999 0.0000 0.0000 8455.5608 99999999.9999 301.9038 99999999.9999 99999999.9999 298.4993 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250400 3.34269e+13 -2.73278e+08 890.748 -4.69634e+13 7.70908e+07 -1013.08 3.72944e+13 3.95004e+07 13619.1 GPRESSURE: 250400 3.34269e+13 -2.73278e+08 862.902 -4.69634e+13 7.70909e+07 -987.368 3.72944e+13 3.95004e+07 13531.1 PRESSAVG: 250400 3.34269e+13 -2.73279e+08 1755.47 -4.69634e+13 7.70916e+07 -1176.94 3.72944e+13 3.94989e+07 14164.4 GPRESSAVG: 250400 3.34269e+13 -2.73279e+08 1754.72 -4.69634e+13 7.70916e+07 -1173.17 3.72944e+13 3.94989e+07 14155.6 ENERGY: 250400 7181.6143 13047.0393 5828.1188 93.2192 -31483.2610 99999999.9999 0.0000 0.0000 8339.6589 99999999.9999 297.7655 99999999.9999 99999999.9999 299.0093 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250450 3.34269e+13 -2.73279e+08 2032.1 -4.69634e+13 7.70902e+07 -1269.93 3.72944e+13 3.94989e+07 14258 GPRESSURE: 250450 3.34269e+13 -2.73279e+08 2097.27 -4.69634e+13 7.70902e+07 -1290.71 3.72944e+13 3.9499e+07 14310.9 PRESSAVG: 250450 3.34269e+13 -2.73278e+08 1951.74 -4.69634e+13 7.70915e+07 -1353.05 3.72944e+13 3.94994e+07 14642.3 GPRESSAVG: 250450 3.34269e+13 -2.73278e+08 1953.33 -4.69634e+13 7.70915e+07 -1346.98 3.72944e+13 3.94994e+07 14643.5 ENERGY: 250450 7235.9278 13125.1052 5839.7671 100.0855 -31432.9828 99999999.9999 0.0000 0.0000 8272.0418 99999999.9999 295.3513 99999999.9999 99999999.9999 298.7521 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250500 3.34269e+13 -2.73278e+08 2368.04 -4.69634e+13 7.70916e+07 -1220.73 3.72944e+13 3.94993e+07 14865.5 GPRESSURE: 250500 3.34269e+13 -2.73278e+08 2374.3 -4.69634e+13 7.70916e+07 -1259.25 3.72944e+13 3.94993e+07 14868.9 PRESSAVG: 250500 3.34269e+13 -2.73278e+08 2132.97 -4.69634e+13 7.70915e+07 -1298.98 3.72944e+13 3.94987e+07 14215.9 GPRESSAVG: 250500 3.34269e+13 -2.73278e+08 2134.45 -4.69634e+13 7.70915e+07 -1304.48 3.72944e+13 3.94987e+07 14211.8 TIMING: 250500 CPU: 8422.13, 0.0336762/step Wall: 8422.13, 0.0336762/step, 0.00467724 hours remaining, 71859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250500 7207.1500 13101.9762 5859.1954 89.8769 -31459.9864 99999999.9999 0.0000 0.0000 8341.4089 99999999.9999 297.8280 99999999.9999 99999999.9999 299.8245 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250550 3.34269e+13 -2.7328e+08 2157.64 -4.69634e+13 7.70909e+07 -1141.13 3.72944e+13 3.94992e+07 13812.9 GPRESSURE: 250550 3.34269e+13 -2.7328e+08 2201.83 -4.69634e+13 7.70909e+07 -1128.55 3.72944e+13 3.94992e+07 13804.6 PRESSAVG: 250550 3.34269e+13 -2.73278e+08 2127.26 -4.69634e+13 7.70918e+07 -950.094 3.72944e+13 3.94997e+07 14338.4 GPRESSAVG: 250550 3.34269e+13 -2.73278e+08 2128.78 -4.69634e+13 7.70918e+07 -952.816 3.72944e+13 3.94997e+07 14334.3 ENERGY: 250550 7166.0850 13073.8550 5795.4216 99.6023 -31465.5916 99999999.9999 0.0000 0.0000 8475.7772 99999999.9999 302.6256 99999999.9999 99999999.9999 301.2927 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250600 3.34269e+13 -2.73278e+08 1937.57 -4.69634e+13 7.7091e+07 -1355.25 3.72944e+13 3.94987e+07 15023.8 GPRESSURE: 250600 3.34269e+13 -2.73278e+08 2018.97 -4.69634e+13 7.7091e+07 -1346.49 3.72944e+13 3.94988e+07 15027 PRESSAVG: 250600 3.34269e+13 -2.73279e+08 1675.57 -4.69634e+13 7.70913e+07 -1435.81 3.72944e+13 3.94994e+07 14366.1 GPRESSAVG: 250600 3.34269e+13 -2.73279e+08 1677.97 -4.69634e+13 7.70913e+07 -1428.87 3.72944e+13 3.94994e+07 14361.7 ENERGY: 250600 7195.4514 13117.6677 5849.8115 87.5109 -31470.8204 99999999.9999 0.0000 0.0000 8344.5081 99999999.9999 297.9387 99999999.9999 99999999.9999 301.4602 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250650 3.34269e+13 -2.73278e+08 2192.62 -4.69634e+13 7.70919e+07 -1340.38 3.72944e+13 3.94999e+07 15075.4 GPRESSURE: 250650 3.34269e+13 -2.73278e+08 2185.7 -4.69634e+13 7.70919e+07 -1401.47 3.72944e+13 3.94997e+07 15024.5 PRESSAVG: 250650 3.34269e+13 -2.73278e+08 1844.84 -4.69634e+13 7.70911e+07 -1315.49 3.72944e+13 3.94999e+07 14384.8 GPRESSAVG: 250650 3.34269e+13 -2.73278e+08 1841.08 -4.69634e+13 7.70911e+07 -1319.52 3.72944e+13 3.94999e+07 14383.8 ENERGY: 250650 7130.0780 13110.8262 5775.3793 106.5058 -31475.7931 99999999.9999 0.0000 0.0000 8520.7798 99999999.9999 304.2324 99999999.9999 99999999.9999 301.1824 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250700 3.34269e+13 -2.73278e+08 2084.39 -4.69634e+13 7.70915e+07 -639.632 3.72944e+13 3.9499e+07 14544.2 GPRESSURE: 250700 3.34269e+13 -2.73278e+08 2131.55 -4.69634e+13 7.70915e+07 -654.908 3.72944e+13 3.9499e+07 14595 PRESSAVG: 250700 3.34269e+13 -2.73279e+08 1714.65 -4.69634e+13 7.70919e+07 -1138.83 3.72944e+13 3.94993e+07 14017.3 GPRESSAVG: 250700 3.34269e+13 -2.73279e+08 1718.24 -4.69634e+13 7.70919e+07 -1137.79 3.72944e+13 3.94993e+07 14008.3 ENERGY: 250700 7250.7822 13132.3120 5821.6925 85.4803 -31502.5356 99999999.9999 0.0000 0.0000 8454.7205 99999999.9999 301.8738 99999999.9999 99999999.9999 302.2585 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250750 3.34269e+13 -2.73279e+08 2039.86 -4.69634e+13 7.70919e+07 -787.851 3.72944e+13 3.94983e+07 12500.6 GPRESSURE: 250750 3.34269e+13 -2.73279e+08 2002.53 -4.69634e+13 7.70919e+07 -777.125 3.72944e+13 3.94983e+07 12503.1 PRESSAVG: 250750 3.34269e+13 -2.73279e+08 2066.34 -4.69634e+13 7.70915e+07 -1014.09 3.72944e+13 3.94993e+07 14372.7 GPRESSAVG: 250750 3.34269e+13 -2.73279e+08 2068.63 -4.69634e+13 7.70915e+07 -1013.75 3.72944e+13 3.94993e+07 14370.8 ENERGY: 250750 7244.6772 13033.4071 5846.6662 91.2444 -31458.4710 99999999.9999 0.0000 0.0000 8406.3536 99999999.9999 300.1468 99999999.9999 99999999.9999 301.8665 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250800 3.34269e+13 -2.73278e+08 1762.09 -4.69634e+13 7.70917e+07 -1850.37 3.72944e+13 3.94998e+07 13623.3 GPRESSURE: 250800 3.34269e+13 -2.73278e+08 1771.16 -4.69634e+13 7.70917e+07 -1784.48 3.72944e+13 3.94998e+07 13602.3 PRESSAVG: 250800 3.34269e+13 -2.73279e+08 2026.24 -4.69634e+13 7.70917e+07 -1106.92 3.72944e+13 3.94989e+07 14288.9 GPRESSAVG: 250800 3.34269e+13 -2.73279e+08 2022.95 -4.69634e+13 7.70917e+07 -1106.74 3.72944e+13 3.9499e+07 14283.6 ENERGY: 250800 7135.2362 13115.4663 5858.7161 86.1113 -31482.0173 99999999.9999 0.0000 0.0000 8471.6845 99999999.9999 302.4795 99999999.9999 99999999.9999 301.8874 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250850 3.34269e+13 -2.73279e+08 1893.18 -4.69634e+13 7.70928e+07 -738.575 3.72944e+13 3.94999e+07 14669 GPRESSURE: 250850 3.34269e+13 -2.73279e+08 1935.26 -4.69634e+13 7.70928e+07 -775.859 3.72944e+13 3.94998e+07 14626.4 PRESSAVG: 250850 3.34269e+13 -2.73279e+08 1847.71 -4.69634e+13 7.70916e+07 -1322.47 3.72944e+13 3.9499e+07 14280 GPRESSAVG: 250850 3.34269e+13 -2.73279e+08 1851.54 -4.69634e+13 7.70916e+07 -1325.44 3.72944e+13 3.9499e+07 14279.5 ENERGY: 250850 7105.5234 12960.1469 5871.1262 95.8461 -31473.0545 99999999.9999 0.0000 0.0000 8480.1280 99999999.9999 302.7809 99999999.9999 99999999.9999 301.3467 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250900 3.34269e+13 -2.7328e+08 1646.97 -4.69634e+13 7.70918e+07 -1281.1 3.72944e+13 3.94992e+07 14966.4 GPRESSURE: 250900 3.34269e+13 -2.7328e+08 1647.63 -4.69634e+13 7.70918e+07 -1248.41 3.72944e+13 3.94992e+07 15009.3 PRESSAVG: 250900 3.34269e+13 -2.73279e+08 1651.92 -4.69634e+13 7.70915e+07 -936.069 3.72944e+13 3.94993e+07 14472.7 GPRESSAVG: 250900 3.34269e+13 -2.73279e+08 1652.22 -4.69634e+13 7.70915e+07 -934.262 3.72944e+13 3.94993e+07 14465.8 ENERGY: 250900 7238.5378 13088.0015 5861.2626 90.2529 -31461.2085 99999999.9999 0.0000 0.0000 8403.1891 99999999.9999 300.0339 99999999.9999 99999999.9999 301.1526 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 250950 3.34269e+13 -2.73279e+08 2081.25 -4.69634e+13 7.70908e+07 -1752.95 3.72944e+13 3.94982e+07 14706.8 GPRESSURE: 250950 3.34269e+13 -2.73279e+08 2043.72 -4.69634e+13 7.70908e+07 -1777.08 3.72944e+13 3.94982e+07 14738.5 PRESSAVG: 250950 3.34269e+13 -2.73279e+08 1898.24 -4.69634e+13 7.70915e+07 -1591.58 3.72944e+13 3.94994e+07 14355.5 GPRESSAVG: 250950 3.34269e+13 -2.73279e+08 1893.95 -4.69634e+13 7.70915e+07 -1589.57 3.72944e+13 3.94994e+07 14359.4 ENERGY: 250950 7240.8447 13022.7482 5855.4692 88.0845 -31484.1925 99999999.9999 0.0000 0.0000 8516.6773 99999999.9999 304.0859 99999999.9999 99999999.9999 301.2838 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 251000 3.34269e+13 -2.73279e+08 1670.62 -4.69634e+13 7.70909e+07 -1406.82 3.72944e+13 3.94992e+07 13598.2 GPRESSURE: 251000 3.34269e+13 -2.73279e+08 1716.58 -4.69634e+13 7.70909e+07 -1366.57 3.72944e+13 3.94992e+07 13570.1 PRESSAVG: 251000 3.34269e+13 -2.73279e+08 1997.99 -4.69634e+13 7.70914e+07 -1412.4 3.72944e+13 3.94993e+07 14242.6 GPRESSAVG: 251000 3.34269e+13 -2.73279e+08 1997.46 -4.69634e+13 7.70914e+07 -1413.37 3.72944e+13 3.94993e+07 14235.4 TIMING: 251000 CPU: 8439.14, 0.0340063/step Wall: 8439.14, 0.0340063/step, 0 hours remaining, 71836 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251000 7249.8097 13029.8527 5865.7507 91.9438 -31456.6365 99999999.9999 0.0000 0.0000 8526.6641 99999999.9999 304.4425 99999999.9999 99999999.9999 302.2249 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING COORDINATES TO DCD FILE AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 251000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 251000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 251000 ========================================== WallClock: 8465.281250 CPUTime: 8465.281250 Memory: 71701 kB End of program TACC: Shutting down parallel environment. TACC: Shutdown complete. Exiting.