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 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 belfast.ks.uiuc.edu greg Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq04.concentrateIonsBrief.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.waterbox40-0.2M.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 25000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.4815 0 0 Info: PERIODIC CELL BASIS 2 0 38.4815 0 Info: PERIODIC CELL BASIS 3 0 0 38.4815 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. 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 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ./eq03.waterbox40-0.2M.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ./eq04.concentrateIonsBrief.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.concentrateIonsBrief.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.concentrateIonsBrief Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.concentrateIonsBrief.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 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 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL BOUNDARY FORCES ACTIVE Info: TCL BOUNDARY FORCES SCRIPT set sphereCenter "0.0 0.0 0.0" set sphereRadius 10.0 set maxForce 5.0 set pdbSource waterbox40-0.2M.pdb set tclBCScript concentrateIonsBrief.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT 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 32 32 32 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 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163183542 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./waterbox40-0.2M.pdb Info: STRUCTURE FILE ./waterbox40-0.2M.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ./par_all27_prot_na.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ./eq03.waterbox40-0.2M.restart.coor Info: SUMMARY OF PARAMETERS: Info: 250 BONDS Info: 622 ANGLES Info: 1049 DIHEDRAL Info: 73 IMPROPER Info: 0 CROSSTERM Info: 130 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 5915 ATOMS Info: 3934 BONDS Info: 1967 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 17745 DEGREES OF FREEDOM Info: 1981 HYDROGEN GROUPS Info: TOTAL MASS = 35958.2 amu Info: TOTAL CHARGE = 0 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 1 (PERIODIC) Info: REMOVING COM VELOCITY 0.0492395 0.0480694 0.0729626 Info: LARGEST PATCH (0) HAS 5915 ATOMS Info: CREATING 322 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 322 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 8136 kB of memory in use. Info: Finished startup with 8136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1822.0932 1115.9292 0.0000 0.0000 -26125.2310 2834.9219 0.0000 0.0000 5065.9007 -15286.3859 287.3234 -15203.9001 -15203.9001 287.3234 2785.2162 112.0899 56984.3996 2785.2162 112.0899 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Step 100, average number of ions outside the sphere: 13.0 Info: Initial time: 1 CPUs 0.133311 s/step 1.54296 days/ns 28020 kB memory TIMING: 100 CPU: 14.0979, 0.13329/step Wall: 14.3324, 0.134957/step, 0.933452 hours remaining, 28020 kB of memory in use. ENERGY: 100 1779.0933 1087.9406 0.0000 0.0000 -26096.2461 2834.2210 0.0000 0.0000 5102.0524 -15292.9388 289.3739 -15210.9993 -15210.2674 290.1918 3137.2078 136.2263 56984.3996 -42.8951 -38.6879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES TCL: Step 200, average number of ions outside the sphere: 13.0 Info: Initial time: 1 CPUs 0.133909 s/step 1.54987 days/ns 29176 kB memory TIMING: 200 CPU: 27.4308, 0.13333/step Wall: 27.8884, 0.13556/step, 0.933855 hours remaining, 29176 kB of memory in use. ENERGY: 200 1795.3222 1072.8151 0.0000 0.0000 -26023.7831 2783.2004 0.0000 0.0000 5117.5644 -15254.8810 290.2537 -15171.4963 -15176.5898 291.4066 2762.3115 -55.8332 56984.3996 -152.2743 -140.2692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES TCL: Step 300, average number of ions outside the sphere: 13.0 Info: Initial time: 1 CPUs 0.13348 s/step 1.5449 days/ns 29312 kB memory TIMING: 300 CPU: 40.7108, 0.1328/step Wall: 41.3944, 0.135061/step, 0.926665 hours remaining, 29312 kB of memory in use. ENERGY: 300 1800.4707 1095.3843 0.0000 0.0000 -26049.9373 2793.9577 0.0000 0.0000 5099.1226 -15261.0020 289.2077 -15177.9666 -15180.8674 290.7720 3215.1633 -11.9073 56984.3996 -257.2780 -262.4634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES TCL: Step 400, average number of ions outside the sphere: 13.0 Info: Benchmark time: 1 CPUs 0.134704 s/step 1.55907 days/ns 29312 kB memory TIMING: 400 CPU: 53.9568, 0.13246/step Wall: 55.0307, 0.136363/step, 0.931814 hours remaining, 29312 kB of memory in use. ENERGY: 400 1777.1423 1102.8110 0.0000 0.0000 -25956.8887 2712.0081 0.0000 0.0000 5137.1490 -15227.7783 291.3644 -15145.0021 -15146.8454 290.8107 3295.0446 -305.3420 56984.3996 -22.4895 -21.9858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES TCL: Step 500, average number of ions outside the sphere: 13.0 Info: Benchmark time: 1 CPUs 0.132518 s/step 1.53377 days/ns 29452 kB memory TIMING: 500 CPU: 67.1368, 0.1318/step Wall: 68.283, 0.132523/step, 0.901892 hours remaining, 29452 kB of memory in use. ENERGY: 500 1829.7839 1083.7209 0.0000 0.0000 -26029.9433 2775.9898 0.0000 0.0000 5122.3735 -15218.0752 290.5264 -15133.7617 -15142.2480 291.4058 2984.2665 -115.6195 56984.3996 -306.0264 -304.0989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES TCL: Step 600, average number of ions outside the sphere: 13.0 Info: Benchmark time: 1 CPUs 0.132337 s/step 1.53168 days/ns 29452 kB memory TIMING: 600 CPU: 80.3118, 0.13175/step Wall: 81.5172, 0.132342/step, 0.896982 hours remaining, 29452 kB of memory in use. ENERGY: 600 1808.8285 1053.2987 0.0000 0.0000 -25895.1390 2686.8786 0.0000 0.0000 5111.6487 -15234.4844 289.9181 -15151.8800 -15153.5304 291.7813 3078.6126 -448.3468 56984.3996 -261.4302 -265.9475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TCL: Step 700, average number of ions outside the sphere: 13.0 TIMING: 700 CPU: 93.4968, 0.13185/step Wall: 94.783, 0.132658/step, 0.895443 hours remaining, 29592 kB of memory in use. ENERGY: 700 1824.8697 1094.7293 0.0000 0.0000 -26049.4297 2753.6696 0.0000 0.0000 5140.2180 -15235.9430 291.5385 -15152.7441 -15157.6086 291.4945 3132.7305 -270.9680 56984.3996 -424.0235 -422.5589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TCL: Step 800, average number of ions outside the sphere: 13.0 TIMING: 800 CPU: 106.679, 0.13182/step Wall: 108.087, 0.133041/step, 0.89433 hours remaining, 29732 kB of memory in use. ENERGY: 800 1812.8156 1112.1516 0.0000 0.0000 -25911.7539 2690.9301 0.0000 0.0000 5067.0030 -15228.8537 287.3860 -15145.6703 -15150.3685 290.6258 2741.7043 -429.8176 56984.3996 -653.8772 -661.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TCL: Step 900, average number of ions outside the sphere: 13.0 TIMING: 900 CPU: 119.86, 0.13181/step Wall: 121.358, 0.132708/step, 0.888406 hours remaining, 29856 kB of memory in use. ENERGY: 900 1827.2714 1029.4617 0.0000 0.0000 -26053.7471 2770.7817 0.0000 0.0000 5201.7472 -15224.4851 295.0283 -15141.0191 -15145.1028 291.7279 3094.4999 -134.8802 56984.3996 -191.5710 -184.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TCL: Step 1000, average number of ions outside the sphere: 13.0 TIMING: 1000 CPU: 133.05, 0.1319/step Wall: 134.668, 0.133106/step, 0.887374 hours remaining, 29856 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 1758.2156 1096.9999 0.0000 0.0000 -26042.7892 2818.5558 0.0000 0.0000 5173.6531 -15195.3648 293.4348 -15114.1448 -15109.3723 291.6804 3515.4023 174.8876 56984.3996 -104.6105 -103.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TCL: Step 1100, average number of ions outside the sphere: 12.66 TIMING: 1100 CPU: 146.236, 0.13186/step Wall: 148.005, 0.133368/step, 0.885413 hours remaining, 29856 kB of memory in use. ENERGY: 1100 1811.7968 1075.7617 0.0000 0.0000 -26064.4394 2792.7678 0.0000 0.0000 5207.3205 -15176.7924 295.3444 -15092.7968 -15098.2301 292.4770 3641.8727 19.7415 56984.3996 52.1862 48.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TCL: Step 1200, average number of ions outside the sphere: 12.0 TIMING: 1200 CPU: 159.411, 0.13175/step Wall: 161.362, 0.133568/step, 0.88303 hours remaining, 29996 kB of memory in use. ENERGY: 1200 1809.5795 1061.4875 0.0000 0.0000 -26006.5946 2733.2043 0.0000 0.0000 5250.6968 -15151.6265 297.8045 -15067.8890 -15072.7791 293.7451 3606.5947 -209.8482 56984.3996 -34.9458 -38.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TCL: Step 1300, average number of ions outside the sphere: 12.0 TIMING: 1300 CPU: 172.6, 0.13189/step Wall: 174.756, 0.133944/step, 0.881796 hours remaining, 30276 kB of memory in use. ENERGY: 1300 1755.6168 1072.7911 0.0000 0.0000 -25881.7517 2768.9287 0.0000 0.0000 5167.3585 -15117.0567 293.0778 -15034.1653 -15035.3272 292.8933 3709.8065 83.6022 56984.3996 104.6921 104.1237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TCL: Step 1400, average number of ions outside the sphere: 12.0 TIMING: 1400 CPU: 185.801, 0.13201/step Wall: 188.151, 0.13395/step, 0.878119 hours remaining, 30276 kB of memory in use. ENERGY: 1400 1793.0122 1074.8637 0.0000 0.0000 -25970.7406 2821.7831 0.0000 0.0000 5182.6944 -15098.3873 293.9476 -15014.2005 -15020.8303 295.0392 4099.2542 312.0302 56984.3996 47.7892 44.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TCL: Step 1500, average number of ions outside the sphere: 12.0 TIMING: 1500 CPU: 198.913, 0.13112/step Wall: 201.471, 0.133199/step, 0.869496 hours remaining, 30276 kB of memory in use. ENERGY: 1500 1775.3145 1085.4149 0.0000 0.0000 -25900.1466 2738.1234 0.0000 0.0000 5215.6713 -15085.6225 295.8180 -15001.2923 -15008.0450 294.9800 3775.1573 -77.9465 56984.3996 144.6251 145.2963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TCL: Step 1600, average number of ions outside the sphere: 12.0 TIMING: 1600 CPU: 212.019, 0.13106/step Wall: 214.674, 0.132029/step, 0.858188 hours remaining, 30412 kB of memory in use. ENERGY: 1600 1706.8150 1132.9369 0.0000 0.0000 -25936.1531 2800.8494 0.0000 0.0000 5195.6755 -15099.8763 294.6839 -15018.1346 -15015.7150 294.5444 4552.3683 203.3055 56984.3996 73.0174 66.8528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TCL: Step 1700, average number of ions outside the sphere: 13.0 TIMING: 1700 CPU: 225.119, 0.131/step Wall: 227.896, 0.132222/step, 0.85577 hours remaining, 30412 kB of memory in use. ENERGY: 1700 1767.7052 1046.3761 0.0000 0.0000 -25942.8169 2790.4094 0.0000 0.0000 5259.5179 -15078.8084 298.3049 -14995.0265 -15001.0108 294.3739 4566.6778 221.0114 56984.3996 -91.3141 -92.8628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TCL: Step 1800, average number of ions outside the sphere: 12.95 TIMING: 1800 CPU: 238.208, 0.13089/step Wall: 241.078, 0.131817/step, 0.849485 hours remaining, 30412 kB of memory in use. ENERGY: 1800 1775.3067 1134.5346 0.0000 0.0000 -25996.8009 2817.8498 0.0000 0.0000 5172.8032 -15096.3065 293.3866 -15012.1471 -15018.5907 296.5627 3923.6468 278.8005 56984.3996 76.1486 80.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TCL: Step 1900, average number of ions outside the sphere: 12.0 TIMING: 1900 CPU: 251.296, 0.13088/step Wall: 254.213, 0.131348/step, 0.842817 hours remaining, 30412 kB of memory in use. ENERGY: 1900 1774.1414 1079.9007 0.0000 0.0000 -25803.7572 2732.2371 0.0000 0.0000 5135.6681 -15081.8098 291.2804 -14999.1668 -15000.2318 292.9691 3626.7610 115.2540 56984.3996 180.7604 180.7569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TCL: Step 2000, average number of ions outside the sphere: 13.0 TIMING: 2000 CPU: 264.384, 0.13088/step Wall: 267.383, 0.131701/step, 0.841421 hours remaining, 30412 kB of memory 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 1813.5457 1065.8163 0.0000 0.0000 -25838.7423 2726.5945 0.0000 0.0000 5162.6616 -15070.1243 292.8114 -14986.0081 -14993.1846 293.9244 3356.1499 34.1916 56984.3996 -102.5799 -102.8834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TCL: Step 2100, average number of ions outside the sphere: 13.0 TIMING: 2100 CPU: 277.474, 0.1309/step Wall: 280.757, 0.133739/step, 0.850729 hours remaining, 30412 kB of memory in use. ENERGY: 2100 1799.8163 1089.3751 0.0000 0.0000 -26006.8928 2837.1184 0.0000 0.0000 5192.7798 -15087.8033 294.5197 -15003.3500 -15011.5669 294.3506 3937.8486 381.1381 56984.3996 212.4962 217.9605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TCL: Step 2200, average number of ions outside the sphere: 13.0 TIMING: 2200 CPU: 290.674, 0.132/step Wall: 294.209, 0.134524/step, 0.851987 hours remaining, 30412 kB of memory in use. ENERGY: 2200 1807.5930 1082.4726 0.0000 0.0000 -25908.4550 2711.4822 0.0000 0.0000 5213.6198 -15093.2875 295.7016 -15010.9155 -15011.6002 294.5123 3140.3986 -302.4382 56984.3996 -16.2391 -20.7947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TCL: Step 2300, average number of ions outside the sphere: 13.0 TIMING: 2300 CPU: 303.854, 0.1318/step Wall: 307.574, 0.133651/step, 0.842746 hours remaining, 30412 kB of memory in use. ENERGY: 2300 1820.2468 1067.9277 0.0000 0.0000 -25922.0717 2759.5147 0.0000 0.0000 5193.5904 -15080.7921 294.5656 -14997.2799 -15002.3866 293.7316 3300.0622 -6.8492 56984.3996 -155.9988 -156.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TCL: Step 2400, average number of ions outside the sphere: 12.82 TIMING: 2400 CPU: 317.035, 0.13181/step Wall: 320.918, 0.133433/step, 0.83766 hours remaining, 30412 kB of memory in use. ENERGY: 2400 1774.2135 1008.5360 0.0000 0.0000 -25744.9204 2698.7776 0.0000 0.0000 5231.9095 -15031.4840 296.7390 -14948.4221 -14951.8059 295.4431 2972.9666 -146.8967 56984.3996 -272.5347 -266.5175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TCL: Step 2500, average number of ions outside the sphere: 12.0 TIMING: 2500 CPU: 330.245, 0.1321/step Wall: 334.318, 0.134001/step, 0.837504 hours remaining, 30412 kB of memory in use. ENERGY: 2500 1806.3715 1089.5638 0.0000 0.0000 -25967.2667 2776.4397 0.0000 0.0000 5264.3959 -15030.4958 298.5815 -14947.2986 -14951.0644 296.7427 3218.5421 90.5655 56984.3996 -4.9101 0.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TCL: Step 2600, average number of ions outside the sphere: 12.0 TIMING: 2600 CPU: 343.434, 0.13189/step Wall: 347.743, 0.134252/step, 0.835345 hours remaining, 30412 kB of memory in use. ENERGY: 2600 1783.2986 1113.1597 0.0000 0.0000 -25852.2878 2681.3311 0.0000 0.0000 5240.0798 -15034.4185 297.2024 -14952.9045 -14951.1222 295.7482 3101.6208 -343.0156 56984.3996 -27.0653 -32.8966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TCL: Step 2700, average number of ions outside the sphere: 12.0 TIMING: 2700 CPU: 356.626, 0.13192/step Wall: 361.081, 0.133381/step, 0.82622 hours remaining, 30412 kB of memory in use. ENERGY: 2700 1786.0918 1054.9587 0.0000 0.0000 -25774.1942 2662.3404 0.0000 0.0000 5229.9555 -15040.8479 296.6282 -14959.7506 -14956.6539 295.3215 3063.7377 -328.6373 56984.3996 -215.8629 -224.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TCL: Step 2800, average number of ions outside the sphere: 12.0 TIMING: 2800 CPU: 369.836, 0.1321/step Wall: 374.522, 0.13441/step, 0.828865 hours remaining, 30412 kB of memory in use. ENERGY: 2800 1782.0691 1052.9154 0.0000 0.0000 -25601.8797 2631.1187 0.0000 0.0000 5134.5972 -15001.1794 291.2197 -14918.7575 -14922.0610 296.1715 2788.9619 -300.4706 56984.3996 -308.1202 -301.8752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TCL: Step 2900, average number of ions outside the sphere: 12.0 TIMING: 2900 CPU: 383.042, 0.13206/step Wall: 387.903, 0.133813/step, 0.821461 hours remaining, 30412 kB of memory in use. ENERGY: 2900 1787.1674 1053.2679 0.0000 0.0000 -25632.0208 2595.1292 0.0000 0.0000 5213.6158 -14982.8405 295.7014 -14901.6128 -14899.3873 294.3592 2493.8142 -438.2154 56984.3996 -399.6564 -395.8727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TCL: Step 3000, average number of ions outside the sphere: 12.0 TIMING: 3000 CPU: 396.243, 0.13201/step Wall: 401.264, 0.133608/step, 0.816495 hours remaining, 30412 kB of memory 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 1804.0287 1083.0620 0.0000 0.0000 -25854.3942 2778.5951 0.0000 0.0000 5173.7202 -15014.9883 293.4387 -14933.6786 -14931.3307 296.0717 3233.3938 352.0396 56984.3996 -148.0634 -145.2604 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 TCL: Step 3100, average number of ions outside the sphere: 12.0 TIMING: 3100 CPU: 409.444, 0.13201/step Wall: 414.63, 0.133656/step, 0.813076 hours remaining, 30412 kB of memory in use. ENERGY: 3100 1836.9698 1074.4449 0.0000 0.0000 -25864.1469 2708.3096 0.0000 0.0000 5245.9999 -14998.4227 297.5381 -14914.9990 -14919.6398 297.1969 2821.5506 -71.7765 56984.3996 39.2736 36.5639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TCL: Step 3200, average number of ions outside the sphere: 12.0 TIMING: 3200 CPU: 422.633, 0.13189/step Wall: 428.04, 0.134106/step, 0.812088 hours remaining, 30412 kB of memory in use. ENERGY: 3200 1842.3615 1076.7065 0.0000 0.0000 -25824.8582 2709.6047 0.0000 0.0000 5194.0038 -15002.1817 294.5891 -14918.7045 -14923.9906 297.2941 2968.1500 -43.4691 56984.3996 -114.5615 -111.4300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TCL: Step 3300, average number of ions outside the sphere: 12.19 TIMING: 3300 CPU: 435.738, 0.13105/step Wall: 441.321, 0.132803/step, 0.800507 hours remaining, 30412 kB of memory in use. ENERGY: 3300 1772.1992 1086.5074 0.0000 0.0000 -25837.6452 2765.0434 0.0000 0.0000 5203.3415 -15010.5537 295.1187 -14930.3473 -14923.3950 293.8908 3536.8598 228.8770 56984.3996 249.4882 246.4218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TCL: Step 3400, average number of ions outside the sphere: 12.3 TIMING: 3400 CPU: 448.846, 0.13108/step Wall: 454.543, 0.132225/step, 0.793351 hours remaining, 30412 kB of memory in use. ENERGY: 3400 1815.5727 1069.8849 0.0000 0.0000 -25797.1912 2751.7600 0.0000 0.0000 5185.7092 -14974.2645 294.1186 -14888.8717 -14901.8362 296.5427 3725.9846 184.6734 56984.3996 97.0881 92.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TCL: Step 3500, average number of ions outside the sphere: 10.18 TIMING: 3500 CPU: 461.94, 0.13094/step Wall: 467.811, 0.132682/step, 0.792405 hours remaining, 30412 kB of memory in use. ENERGY: 3500 1759.6855 1023.3255 0.0000 0.0000 -25638.9770 2609.7015 0.0000 0.0000 5252.7136 -14993.5509 297.9189 -14910.6727 -14913.8122 297.9173 3172.2580 -508.7712 56984.3996 -260.7843 -263.6096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TCL: Step 3600, average number of ions outside the sphere: 9.0 TIMING: 3600 CPU: 475.021, 0.13081/step Wall: 481.101, 0.132895/step, 0.789987 hours remaining, 30412 kB of memory in use. ENERGY: 3600 1837.2861 1137.4831 0.0000 0.0000 -25856.5329 2712.0754 0.0000 0.0000 5223.0454 -14946.6429 296.2362 -14864.5064 -14865.9554 295.3792 3008.6209 -78.7153 56984.3996 -342.6183 -344.4982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TCL: Step 3700, average number of ions outside the sphere: 9.48 TIMING: 3700 CPU: 488.1, 0.13079/step Wall: 494.291, 0.131901/step, 0.780417 hours remaining, 30412 kB of memory in use. ENERGY: 3700 1829.4250 1051.8621 0.0000 0.0000 -25783.9584 2723.2896 0.0000 0.0000 5251.6394 -14927.7422 297.8580 -14845.0191 -14847.9650 297.9866 2956.5556 127.5576 56984.3996 66.4504 67.5725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TCL: Step 3800, average number of ions outside the sphere: 8.18 TIMING: 3800 CPU: 501.185, 0.13085/step Wall: 507.523, 0.132319/step, 0.779214 hours remaining, 30412 kB of memory in use. ENERGY: 3800 1795.7344 1077.6342 0.0000 0.0000 -25806.4566 2780.8698 0.0000 0.0000 5232.7116 -14919.5066 296.7845 -14836.8558 -14838.5352 296.8965 3292.7667 363.2430 56984.3996 281.1924 281.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TCL: Step 3900, average number of ions outside the sphere: 8.31 TIMING: 3900 CPU: 514.275, 0.1309/step Wall: 520.677, 0.131538/step, 0.770961 hours remaining, 30412 kB of memory in use. ENERGY: 3900 1785.6259 1050.2652 0.0000 0.0000 -25893.0825 2768.2083 0.0000 0.0000 5358.5843 -14930.3989 303.9236 -14849.4805 -14843.7220 299.2737 3232.0269 184.5076 56984.3996 317.0245 315.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TCL: Step 4000, average number of ions outside the sphere: 8.74 TIMING: 4000 CPU: 527.372, 0.13097/step Wall: 533.917, 0.132399/step, 0.772326 hours remaining, 30424 kB of memory 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 1874.6984 1099.7123 0.0000 0.0000 -25860.1125 2708.5465 0.0000 0.0000 5233.7765 -14943.3787 296.8449 -14861.4217 -14860.3419 297.6740 2620.6125 -138.5267 56984.3996 458.5894 456.1861 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 TCL: Step 4100, average number of ions outside the sphere: 7.8 TIMING: 4100 CPU: 540.468, 0.13096/step Wall: 547.058, 0.131412/step, 0.762919 hours remaining, 30424 kB of memory in use. ENERGY: 4100 1819.6372 1030.3489 0.0000 0.0000 -25805.2058 2789.1217 0.0000 0.0000 5269.4605 -14896.6375 298.8688 -14816.1002 -14809.7142 298.7002 2866.5770 393.2661 56984.3996 59.8743 56.6461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TCL: Step 4200, average number of ions outside the sphere: 7.0 TIMING: 4200 CPU: 553.563, 0.13095/step Wall: 560.315, 0.13257/step, 0.765958 hours remaining, 30424 kB of memory in use. ENERGY: 4200 1833.5719 1058.0684 0.0000 0.0000 -25819.1023 2766.4560 0.0000 0.0000 5268.0731 -14892.9329 298.7901 -14812.2711 -14806.0642 299.6978 2533.7700 336.1382 56984.3996 320.1457 325.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TCL: Step 4300, average number of ions outside the sphere: 8.62 TIMING: 4300 CPU: 566.926, 0.13363/step Wall: 574.054, 0.137395/step, 0.79002 hours remaining, 30424 kB of memory in use. ENERGY: 4300 1831.0039 1071.5380 0.0000 0.0000 -25692.8944 2671.8532 0.0000 0.0000 5229.5527 -14888.9464 296.6053 -14808.0277 -14803.7196 298.9442 2071.4402 -94.4522 56984.3996 124.1941 122.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES TCL: Step 4400, average number of ions outside the sphere: 7.77 TIMING: 4400 CPU: 580.242, 0.13316/step Wall: 587.642, 0.135879/step, 0.777529 hours remaining, 30424 kB of memory in use. ENERGY: 4400 1847.9197 1085.8736 0.0000 0.0000 -25845.7072 2720.4673 0.0000 0.0000 5332.4692 -14858.9775 302.4424 -14777.7339 -14775.4810 297.3042 1828.5316 -4.5523 56984.3996 58.9441 66.5199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TCL: Step 4500, average number of ions outside the sphere: 7.0 TIMING: 4500 CPU: 593.499, 0.13257/step Wall: 600.997, 0.133547/step, 0.760475 hours remaining, 30704 kB of memory in use. ENERGY: 4500 1877.9695 1062.6207 0.0000 0.0000 -25794.1977 2717.4641 0.0000 0.0000 5283.3844 -14852.7589 299.6585 -14772.3956 -14765.2338 300.4118 1769.6233 20.1513 56984.3996 119.8566 123.2978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TCL: Step 4600, average number of ions outside the sphere: 8.04 TIMING: 4600 CPU: 606.753, 0.13254/step Wall: 614.413, 0.134166/step, 0.760274 hours remaining, 30704 kB of memory in use. ENERGY: 4600 1910.2059 1077.5372 0.0000 0.0000 -25851.5281 2739.1710 0.0000 0.0000 5227.7364 -14896.8775 296.5023 -14815.7098 -14812.0912 299.6646 1610.8513 153.5449 56984.3996 183.3591 186.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TCL: Step 4700, average number of ions outside the sphere: 8.38 TIMING: 4700 CPU: 620.001, 0.13248/step Wall: 627.775, 0.133617/step, 0.753451 hours remaining, 30704 kB of memory in use. ENERGY: 4700 1892.2911 1053.9001 0.0000 0.0000 -25681.8962 2607.6375 0.0000 0.0000 5209.4293 -14918.6381 295.4640 -14837.9565 -14833.2034 297.2368 1039.4159 -432.3353 56984.3996 31.8159 29.7075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TCL: Step 4800, average number of ions outside the sphere: 8.09 TIMING: 4800 CPU: 633.222, 0.13221/step Wall: 641.21, 0.134347/step, 0.753838 hours remaining, 30704 kB of memory in use. ENERGY: 4800 1834.8711 1069.4187 0.0000 0.0000 -25783.7031 2677.5061 0.0000 0.0000 5302.4075 -14899.4997 300.7374 -14820.2789 -14809.9817 296.1710 1530.7100 -170.0400 56984.3996 -16.2255 -9.3649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TCL: Step 4900, average number of ions outside the sphere: 8.0 TIMING: 4900 CPU: 646.46, 0.13238/step Wall: 654.626, 0.134165/step, 0.749086 hours remaining, 30704 kB of memory in use. ENERGY: 4900 1914.0459 1103.3644 0.0000 0.0000 -25894.5641 2715.5530 0.0000 0.0000 5248.7511 -14912.8496 297.6942 -14831.2362 -14830.5367 298.9739 1515.4842 -18.0898 56984.3996 112.7049 113.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TCL: Step 5000, average number of ions outside the sphere: 8.0 TIMING: 5000 CPU: 659.658, 0.13198/step Wall: 668.047, 0.13421/step, 0.745613 hours remaining, 30704 kB of memory 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 1872.2643 1109.7595 0.0000 0.0000 -25825.8498 2645.3122 0.0000 0.0000 5230.2886 -14968.2251 296.6471 -14887.8818 -14882.4170 298.3476 1344.2751 -427.9818 56984.3996 -158.1409 -165.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TCL: Step 5100, average number of ions outside the sphere: 8.0 TIMING: 5100 CPU: 673.078, 0.1342/step Wall: 681.651, 0.136038/step, 0.751989 hours remaining, 30704 kB of memory in use. ENERGY: 5100 1873.2309 1060.1756 0.0000 0.0000 -26016.9836 2789.1093 0.0000 0.0000 5331.0783 -14963.3895 302.3636 -14882.6747 -14878.6995 298.5168 1624.7877 136.9655 56984.3996 91.0531 97.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TCL: Step 5200, average number of ions outside the sphere: 7.14 TIMING: 5200 CPU: 686.472, 0.13394/step Wall: 695.204, 0.13553/step, 0.745413 hours remaining, 30704 kB of memory in use. ENERGY: 5200 1846.0788 1119.8814 0.0000 0.0000 -25965.5072 2785.8161 0.0000 0.0000 5240.1395 -14973.5915 297.2058 -14894.0286 -14885.4025 297.7369 1712.6090 125.3259 56984.3996 166.7430 169.2018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TCL: Step 5300, average number of ions outside the sphere: 8.0 TIMING: 5300 CPU: 699.88, 0.13408/step Wall: 708.733, 0.135286/step, 0.740315 hours remaining, 30704 kB of memory in use. ENERGY: 5300 1840.9687 1066.6400 0.0000 0.0000 -25761.3230 2671.3013 0.0000 0.0000 5195.5093 -14986.9038 294.6745 -14906.7803 -14900.1179 296.5760 1611.0864 -227.1031 56984.3996 -35.6296 -35.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TCL: Step 5400, average number of ions outside the sphere: 9.0 TIMING: 5400 CPU: 713.282, 0.13402/step Wall: 722.342, 0.136088/step, 0.740923 hours remaining, 30704 kB of memory in use. ENERGY: 5400 1832.9295 1028.2572 0.0000 0.0000 -25902.8676 2785.4384 0.0000 0.0000 5274.0294 -14982.2132 299.1279 -14902.0044 -14895.9961 296.1071 2083.7729 260.1080 56984.3996 1.6058 4.4851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TCL: Step 5500, average number of ions outside the sphere: 9.25 TIMING: 5500 CPU: 726.679, 0.13397/step Wall: 735.839, 0.134974/step, 0.731109 hours remaining, 30704 kB of memory in use. ENERGY: 5500 1844.6487 1115.0761 0.0000 0.0000 -25864.6683 2695.1487 0.0000 0.0000 5235.8890 -14973.9058 296.9647 -14894.2766 -14886.5931 296.8969 1384.1642 -227.4028 56984.3996 3.0877 6.4419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TCL: Step 5600, average number of ions outside the sphere: 7.0 TIMING: 5600 CPU: 740.077, 0.13399/step Wall: 749.349, 0.135099/step, 0.728031 hours remaining, 30704 kB of memory in use. ENERGY: 5600 1836.2078 1062.4335 0.0000 0.0000 -25868.4462 2758.7262 0.0000 0.0000 5211.1181 -14999.9605 295.5598 -14921.3289 -14909.9344 295.7105 1826.1119 175.3370 56984.3996 102.7747 95.4313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TCL: Step 5700, average number of ions outside the sphere: 7.89 TIMING: 5700 CPU: 753.523, 0.13446/step Wall: 762.86, 0.135109/step, 0.724332 hours remaining, 30704 kB of memory in use. ENERGY: 5700 1889.3794 1032.6051 0.0000 0.0000 -25784.0144 2737.2320 0.0000 0.0000 5137.6711 -14987.1269 291.3940 -14905.7417 -14905.6168 295.4959 1698.8854 117.3279 56984.3996 150.8425 160.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TCL: Step 5800, average number of ions outside the sphere: 7.96 TIMING: 5800 CPU: 766.905, 0.13382/step Wall: 776.347, 0.134876/step, 0.719341 hours remaining, 30704 kB of memory in use. ENERGY: 5800 1828.8346 1097.9149 0.0000 0.0000 -25921.0193 2780.3588 0.0000 0.0000 5224.9140 -14988.9970 296.3422 -14911.8666 -14895.6146 294.9573 2082.6704 266.9450 56984.3996 136.2218 134.9776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TCL: Step 5900, average number of ions outside the sphere: 10.66 TIMING: 5900 CPU: 780.256, 0.13351/step Wall: 789.761, 0.134132/step, 0.711644 hours remaining, 30704 kB of memory in use. ENERGY: 5900 1848.3723 1072.9814 0.0000 0.0000 -25926.3359 2798.0544 0.0000 0.0000 5266.6121 -14940.3157 298.7072 -14860.4450 -14855.3290 297.7782 2631.6614 429.1768 56984.3996 296.7838 290.5675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TCL: Step 6000, average number of ions outside the sphere: 7.5 TIMING: 6000 CPU: 793.596, 0.1334/step Wall: 803.219, 0.134586/step, 0.710314 hours remaining, 30704 kB of memory 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 1854.2038 1066.4472 0.0000 0.0000 -25908.2090 2848.1485 0.0000 0.0000 5229.2459 -14910.1636 296.5879 -14828.8399 -14828.3314 298.8385 2592.1665 651.1387 56984.3996 558.8815 565.1464 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 TCL: Step 6100, average number of ions outside the sphere: 8.74 TIMING: 6100 CPU: 806.915, 0.13319/step Wall: 816.628, 0.134087/step, 0.703954 hours remaining, 30704 kB of memory in use. ENERGY: 6100 1814.0757 1091.7932 0.0000 0.0000 -25913.9786 2819.0430 0.0000 0.0000 5294.9155 -14894.1513 300.3125 -14814.4301 -14808.2533 300.3807 2707.3029 494.3859 56984.3996 410.4265 404.9310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TCL: Step 6200, average number of ions outside the sphere: 8.13 TIMING: 6200 CPU: 820.213, 0.13298/step Wall: 830.003, 0.133752/step, 0.698484 hours remaining, 30704 kB of memory in use. ENERGY: 6200 1823.0676 1096.9426 0.0000 0.0000 -25894.3694 2830.1112 0.0000 0.0000 5217.2661 -14926.9820 295.9084 -14847.1358 -14840.2200 297.9634 2667.2158 539.8296 56984.3996 592.9532 591.5698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TCL: Step 6300, average number of ions outside the sphere: 9.07 TIMING: 6300 CPU: 833.515, 0.13302/step Wall: 843.511, 0.13508/step, 0.701667 hours remaining, 30704 kB of memory in use. ENERGY: 6300 1850.5238 1076.1136 0.0000 0.0000 -26005.4309 2898.3186 0.0000 0.0000 5240.3891 -14940.0857 297.2199 -14859.7994 -14854.8803 297.7758 2541.6593 811.3890 56984.3996 399.7296 402.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TCL: Step 6400, average number of ions outside the sphere: 8.01 TIMING: 6400 CPU: 846.957, 0.13442/step Wall: 857.039, 0.135279/step, 0.698941 hours remaining, 30704 kB of memory in use. ENERGY: 6400 1853.0181 1068.3273 0.0000 0.0000 -25913.3995 2791.3917 0.0000 0.0000 5250.3025 -14950.3599 297.7822 -14869.5852 -14865.3458 298.1927 2232.0562 280.0657 56984.3996 630.9420 630.0875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TCL: Step 6500, average number of ions outside the sphere: 8.5 TIMING: 6500 CPU: 860.248, 0.13291/step Wall: 870.446, 0.13407/step, 0.688971 hours remaining, 30704 kB of memory in use. ENERGY: 6500 1810.0755 1102.1391 0.0000 0.0000 -25953.7751 2811.5096 0.0000 0.0000 5289.0813 -14940.9695 299.9816 -14861.1536 -14854.0754 299.0418 2659.2737 380.9465 56984.3996 454.8490 454.1408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TCL: Step 6600, average number of ions outside the sphere: 6.71 TIMING: 6600 CPU: 873.508, 0.1326/step Wall: 883.871, 0.134251/step, 0.686169 hours remaining, 30704 kB of memory in use. ENERGY: 6600 1833.1999 1041.1616 0.0000 0.0000 -25938.3304 2826.7880 0.0000 0.0000 5283.2995 -14953.8814 299.6537 -14873.4504 -14868.6658 299.4392 2294.4541 499.1285 56984.3996 524.7616 524.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TCL: Step 6700, average number of ions outside the sphere: 7.09 TIMING: 6700 CPU: 886.751, 0.13243/step Wall: 897.235, 0.133642/step, 0.679346 hours remaining, 30704 kB of memory in use. ENERGY: 6700 1841.5579 1139.7874 0.0000 0.0000 -25992.2135 2794.5194 0.0000 0.0000 5261.4949 -14954.8539 298.4170 -14874.3182 -14870.4268 297.6671 1959.4834 267.6855 56984.3996 439.4291 437.5961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TCL: Step 6800, average number of ions outside the sphere: 7.39 TIMING: 6800 CPU: 899.953, 0.13202/step Wall: 910.581, 0.133459/step, 0.674708 hours remaining, 30840 kB of memory in use. ENERGY: 6800 1861.7973 1073.4302 0.0000 0.0000 -26023.7426 2886.2744 0.0000 0.0000 5277.1073 -14925.1334 299.3025 -14844.7272 -14840.0062 298.4594 2417.7617 773.8944 56984.3996 710.1046 712.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TCL: Step 6900, average number of ions outside the sphere: 5.59 TIMING: 6900 CPU: 913.156, 0.13203/step Wall: 923.873, 0.132923/step, 0.668308 hours remaining, 30840 kB of memory in use. ENERGY: 6900 1844.5356 1013.8986 0.0000 0.0000 -25874.7251 2789.2953 0.0000 0.0000 5307.7612 -14919.2344 301.0411 -14839.3814 -14832.1715 299.7470 2054.6018 261.0900 56984.3996 612.2086 614.4301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TCL: Step 7000, average number of ions outside the sphere: 7.33 TIMING: 7000 CPU: 926.354, 0.13198/step Wall: 937.161, 0.132872/step, 0.664358 hours remaining, 30840 kB of memory 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 1849.9301 1060.6200 0.0000 0.0000 -25866.8161 2728.2703 0.0000 0.0000 5297.2644 -14930.7314 300.4457 -14851.8553 -14841.9594 299.9934 1719.2271 -75.6909 56984.3996 227.0875 231.8279 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 TCL: Step 7100, average number of ions outside the sphere: 6.37 TIMING: 7100 CPU: 939.522, 0.13168/step Wall: 950.381, 0.132201/step, 0.657335 hours remaining, 30840 kB of memory in use. ENERGY: 7100 1860.8283 1077.3888 0.0000 0.0000 -25842.4193 2730.2116 0.0000 0.0000 5230.6113 -14943.3794 296.6654 -14862.1080 -14861.0793 297.1247 1635.1302 -21.7665 56984.3996 193.4988 189.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TCL: Step 7200, average number of ions outside the sphere: 6.5 TIMING: 7200 CPU: 952.955, 0.13433/step Wall: 963.877, 0.134966/step, 0.667332 hours remaining, 30840 kB of memory in use. ENERGY: 7200 1860.0953 1064.2042 0.0000 0.0000 -25837.4575 2707.1568 0.0000 0.0000 5266.3548 -14939.6465 298.6926 -14859.8467 -14853.4569 297.4315 1659.8659 -144.6000 56984.3996 -267.1062 -263.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TCL: Step 7300, average number of ions outside the sphere: 3.53 TIMING: 7300 CPU: 966.329, 0.13374/step Wall: 977.338, 0.134606/step, 0.661814 hours remaining, 30840 kB of memory in use. ENERGY: 7300 1864.0082 1086.5176 0.0000 0.0000 -25835.6236 2748.2757 0.0000 0.0000 5197.3956 -14939.4265 294.7814 -14859.1211 -14853.4244 297.6956 2024.7176 72.1730 56984.3996 -1.8934 -0.8886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TCL: Step 7400, average number of ions outside the sphere: 2.55 TIMING: 7400 CPU: 979.697, 0.13368/step Wall: 990.752, 0.134145/step, 0.655818 hours remaining, 30840 kB of memory in use. ENERGY: 7400 1841.0315 1051.5317 0.0000 0.0000 -25831.1642 2751.5962 0.0000 0.0000 5230.8815 -14956.1232 296.6807 -14875.3018 -14869.6423 297.7622 2069.3953 164.1212 56984.3996 382.1761 381.3352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TCL: Step 7500, average number of ions outside the sphere: 4.0 TIMING: 7500 CPU: 993.084, 0.13387/step Wall: 1004.21, 0.134569/step, 0.654153 hours remaining, 30840 kB of memory in use. ENERGY: 7500 1868.2448 1060.6707 0.0000 0.0000 -25932.4531 2786.4975 0.0000 0.0000 5259.9079 -14957.1321 298.3270 -14875.6895 -14873.3446 297.5053 2325.2842 176.1386 56984.3996 194.7371 199.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Step 7600, average number of ions outside the sphere: 3.3 TIMING: 7600 CPU: 1006.44, 0.13357/step Wall: 1017.67, 0.134601/step, 0.650571 hours remaining, 30840 kB of memory in use. ENERGY: 7600 1867.7479 1042.1212 0.0000 0.0000 -26013.4051 2852.4412 0.0000 0.0000 5294.5325 -14956.5623 300.2908 -14876.1492 -14869.0032 298.9819 2501.6229 468.1742 56984.3996 273.6173 275.6676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TCL: Step 7700, average number of ions outside the sphere: 2.91 TIMING: 7700 CPU: 1019.84, 0.13397/step Wall: 1031.14, 0.134724/step, 0.647424 hours remaining, 30968 kB of memory in use. ENERGY: 7700 1859.6645 1045.5777 0.0000 0.0000 -25916.9541 2736.4973 0.0000 0.0000 5321.2688 -14953.9459 301.8072 -14875.0083 -14863.0689 299.1185 1753.9332 -38.7954 56984.3996 248.7282 252.9913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TCL: Step 7800, average number of ions outside the sphere: 3.0 TIMING: 7800 CPU: 1033.17, 0.13335/step Wall: 1044.61, 0.134637/step, 0.643266 hours remaining, 30968 kB of memory in use. ENERGY: 7800 1817.2372 1086.2094 0.0000 0.0000 -25831.2189 2776.1285 0.0000 0.0000 5210.7406 -14940.9032 295.5383 -14860.3476 -14855.3160 297.6793 2583.5914 242.8209 56984.3996 131.2133 124.6077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TCL: Step 7900, average number of ions outside the sphere: 2.28 TIMING: 7900 CPU: 1046.51, 0.13336/step Wall: 1058.05, 0.134417/step, 0.638482 hours remaining, 30968 kB of memory in use. ENERGY: 7900 1814.8971 1102.7205 0.0000 0.0000 -25890.8100 2817.2230 0.0000 0.0000 5222.5670 -14933.4023 296.2091 -14852.7131 -14847.3531 296.8636 2629.6029 424.1661 56984.3996 426.3753 427.9428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TCL: Step 8000, average number of ions outside the sphere: 3.68 TIMING: 8000 CPU: 1059.82, 0.13314/step Wall: 1071.49, 0.134407/step, 0.6347 hours remaining, 30968 kB of memory 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 1800.8181 1074.8100 0.0000 0.0000 -25828.0370 2736.3552 0.0000 0.0000 5275.9256 -14940.1282 299.2354 -14859.1612 -14855.4881 298.6497 2654.7363 87.5357 56984.3996 147.4215 143.5214 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 TCL: Step 8100, average number of ions outside the sphere: 3.3 TIMING: 8100 CPU: 1073.12, 0.13301/step Wall: 1084.89, 0.133978/step, 0.628951 hours remaining, 30968 kB of memory in use. ENERGY: 8100 1830.5350 1052.4957 0.0000 0.0000 -25774.5635 2708.7901 0.0000 0.0000 5248.3032 -14934.4395 297.6688 -14851.7762 -14855.8501 298.4004 2923.0837 -17.4600 56984.3996 9.1033 9.6281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TCL: Step 8200, average number of ions outside the sphere: 2.73 TIMING: 8200 CPU: 1086.39, 0.13269/step Wall: 1098.33, 0.134416/step, 0.627273 hours remaining, 30968 kB of memory in use. ENERGY: 8200 1821.2886 1104.2068 0.0000 0.0000 -25986.1889 2864.3946 0.0000 0.0000 5245.7785 -14950.5202 297.5256 -14867.8819 -14870.4987 300.1769 3316.1269 630.6667 56984.3996 233.4943 233.1402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TCL: Step 8300, average number of ions outside the sphere: 2.0 TIMING: 8300 CPU: 1099.55, 0.13158/step Wall: 1111.77, 0.134402/step, 0.623474 hours remaining, 30968 kB of memory in use. ENERGY: 8300 1790.7917 1063.0608 0.0000 0.0000 -25873.6133 2866.5429 0.0000 0.0000 5213.7465 -14939.4714 295.7088 -14857.9830 -14856.5530 298.8211 3597.5767 790.4872 56984.3996 580.4381 584.6611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES TCL: Step 8400, average number of ions outside the sphere: 3.52 TIMING: 8400 CPU: 1112.86, 0.13309/step Wall: 1125.4, 0.136322/step, 0.628594 hours remaining, 30968 kB of memory in use. ENERGY: 8400 1802.4734 1131.1721 0.0000 0.0000 -25802.6818 2692.5874 0.0000 0.0000 5241.8504 -14934.5985 297.3028 -14853.8116 -14850.5633 299.1787 2639.5099 -99.7599 56984.3996 2.2337 2.4131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TCL: Step 8500, average number of ions outside the sphere: 2.63 TIMING: 8500 CPU: 1126.1, 0.13245/step Wall: 1138.74, 0.133439/step, 0.611596 hours remaining, 30968 kB of memory in use. ENERGY: 8500 1816.0416 1123.1743 0.0000 0.0000 -25893.4544 2775.6254 0.0000 0.0000 5239.3461 -14939.2670 297.1608 -14858.2433 -14854.8355 298.6269 2531.9444 163.1314 56984.3996 101.8690 103.9001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Step 8600, average number of ions outside the sphere: 2.65 TIMING: 8600 CPU: 1139.34, 0.13235/step Wall: 1152.1, 0.133592/step, 0.608586 hours remaining, 30968 kB of memory in use. ENERGY: 8600 1841.0527 1093.3632 0.0000 0.0000 -25862.9475 2711.3904 0.0000 0.0000 5247.2405 -14969.9006 297.6085 -14889.1791 -14884.1397 298.0294 1914.1776 -114.4342 56984.3996 -119.8157 -120.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TCL: Step 8700, average number of ions outside the sphere: 2.64 TIMING: 8700 CPU: 1152.59, 0.13253/step Wall: 1165.52, 0.134211/step, 0.607679 hours remaining, 30968 kB of memory in use. ENERGY: 8700 1831.2372 1015.8660 0.0000 0.0000 -25806.0133 2774.8981 0.0000 0.0000 5276.6581 -14907.3540 299.2770 -14825.0736 -14825.4532 300.0170 2861.3551 313.8780 56984.3996 96.6907 95.9227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TCL: Step 8800, average number of ions outside the sphere: 4.0 TIMING: 8800 CPU: 1165.79, 0.13194/step Wall: 1178.81, 0.132883/step, 0.597973 hours remaining, 30968 kB of memory in use. ENERGY: 8800 1816.3851 1082.6350 0.0000 0.0000 -25937.7427 2797.9433 0.0000 0.0000 5339.3002 -14901.4791 302.8299 -14820.0217 -14815.9699 300.0320 2756.4243 284.4273 56984.3996 291.2647 295.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TCL: Step 8900, average number of ions outside the sphere: 4.29 TIMING: 8900 CPU: 1179, 0.13217/step Wall: 1192.19, 0.133778/step, 0.598287 hours remaining, 30968 kB of memory in use. ENERGY: 8900 1805.7871 1101.0983 0.0000 0.0000 -25861.3186 2806.3603 0.0000 0.0000 5290.1055 -14857.9673 300.0397 -14777.1999 -14771.6992 300.3026 3089.5586 437.1078 56984.3996 427.6690 429.2706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TCL: Step 9000, average number of ions outside the sphere: 3.28 TIMING: 9000 CPU: 1192.19, 0.13185/step Wall: 1205.57, 0.133766/step, 0.594515 hours remaining, 30968 kB of memory 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 1843.2446 1087.3117 0.0000 0.0000 -25803.3661 2709.4575 0.0000 0.0000 5286.6256 -14876.7267 299.8423 -14793.5520 -14797.8271 299.7382 3016.0213 -18.1332 56984.3996 -140.2014 -146.8605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Step 9100, average number of ions outside the sphere: 3.2 TIMING: 9100 CPU: 1205.38, 0.13187/step Wall: 1218.82, 0.13251/step, 0.585253 hours remaining, 30968 kB of memory in use. ENERGY: 9100 1836.3342 1132.6541 0.0000 0.0000 -26005.9420 2848.2885 0.0000 0.0000 5307.6535 -14881.0116 301.0350 -14798.0832 -14800.8148 300.3474 3437.7913 486.4526 56984.3996 341.1198 338.5310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TCL: Step 9200, average number of ions outside the sphere: 1.78 TIMING: 9200 CPU: 1218.54, 0.13168/step Wall: 1232.13, 0.133143/step, 0.584349 hours remaining, 30968 kB of memory in use. ENERGY: 9200 1779.2027 1082.4407 0.0000 0.0000 -25778.3208 2769.2713 0.0000 0.0000 5300.6476 -14846.7584 300.6376 -14765.0555 -14763.2083 301.5666 3244.7886 305.0162 56984.3996 279.6824 278.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TCL: Step 9300, average number of ions outside the sphere: 0.59 TIMING: 9300 CPU: 1231.93, 0.13385/step Wall: 1245.61, 0.13481/step, 0.587922 hours remaining, 30968 kB of memory in use. ENERGY: 9300 1797.2193 1089.6632 0.0000 0.0000 -25688.2493 2707.1811 0.0000 0.0000 5271.5358 -14822.6499 298.9865 -14739.9098 -14741.7808 299.4649 3079.5533 87.6498 56984.3996 96.2364 98.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TCL: Step 9400, average number of ions outside the sphere: 1.64 TIMING: 9400 CPU: 1245.32, 0.13388/step Wall: 1259.15, 0.135374/step, 0.586622 hours remaining, 30968 kB of memory in use. ENERGY: 9400 1841.1790 1027.9626 0.0000 0.0000 -25840.0994 2800.5512 0.0000 0.0000 5310.5681 -14859.8385 301.2003 -14776.4849 -14780.7235 302.0673 3170.9166 457.1648 56984.3996 299.6480 296.9030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TCL: Step 9500, average number of ions outside the sphere: 0.35 TIMING: 9500 CPU: 1258.7, 0.13385/step Wall: 1272.67, 0.13518/step, 0.582027 hours remaining, 30968 kB of memory in use. ENERGY: 9500 1780.5063 1109.7262 0.0000 0.0000 -25915.1397 2834.3464 0.0000 0.0000 5285.6713 -14904.8895 299.7882 -14823.8847 -14818.8966 299.7081 3436.0499 555.7585 56984.3996 357.1625 357.9348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Step 9600, average number of ions outside the sphere: 1.74 TIMING: 9600 CPU: 1272.09, 0.13386/step Wall: 1286.14, 0.134744/step, 0.576405 hours remaining, 30968 kB of memory in use. ENERGY: 9600 1828.9136 1106.4509 0.0000 0.0000 -25914.9933 2796.3552 0.0000 0.0000 5242.4056 -14940.8681 297.3343 -14858.8822 -14857.3498 298.6176 3020.4590 362.5084 56984.3996 345.6152 344.7329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TCL: Step 9700, average number of ions outside the sphere: 1.44 TIMING: 9700 CPU: 1285.44, 0.13355/step Wall: 1299.7, 0.135623/step, 0.576396 hours remaining, 30968 kB of memory in use. ENERGY: 9700 1843.5132 1069.2690 0.0000 0.0000 -25911.8861 2760.6590 0.0000 0.0000 5277.0157 -14961.4291 299.2973 -14878.0400 -14882.0685 298.3910 2690.4243 75.6329 56984.3996 262.9188 260.3487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TCL: Step 9800, average number of ions outside the sphere: 1.0 TIMING: 9800 CPU: 1298.79, 0.13345/step Wall: 1313.18, 0.134746/step, 0.568926 hours remaining, 30968 kB of memory in use. ENERGY: 9800 1827.7883 1107.2149 0.0000 0.0000 -25888.2122 2757.7386 0.0000 0.0000 5210.2722 -14985.1982 295.5118 -14903.0144 -14902.7851 297.8202 2906.1543 55.3253 56984.3996 -135.9920 -135.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TCL: Step 9900, average number of ions outside the sphere: 1.0 TIMING: 9900 CPU: 1312.09, 0.13302/step Wall: 1326.58, 0.133991/step, 0.562016 hours remaining, 30968 kB of memory in use. ENERGY: 9900 1820.7439 1089.8430 0.0000 0.0000 -26023.7916 2833.4591 0.0000 0.0000 5268.7799 -15010.9656 298.8302 -14927.6874 -14930.7565 298.9685 3061.5763 311.9172 56984.3996 279.8305 278.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TCL: Step 10000, average number of ions outside the sphere: 0.51 TIMING: 10000 CPU: 1325.39, 0.13302/step Wall: 1340.01, 0.134296/step, 0.559566 hours remaining, 30968 kB of memory 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 1851.4049 1065.4312 0.0000 0.0000 -25748.1733 2668.1982 0.0000 0.0000 5156.4870 -15006.6520 292.4612 -14923.6029 -14927.1732 297.3096 2185.4906 -263.4035 56984.3996 -258.6862 -253.8640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES TCL: Step 10100, average number of ions outside the sphere: 2.74 TIMING: 10100 CPU: 1338.68, 0.13286/step Wall: 1353.37, 0.133607/step, 0.552986 hours remaining, 30968 kB of memory in use. ENERGY: 10100 1767.4978 1113.6989 0.0000 0.0000 -25935.7647 2787.5206 0.0000 0.0000 5274.7230 -14992.3244 299.1672 -14911.6780 -14906.6216 297.7609 2952.5305 253.3541 56984.3996 -49.7313 -48.1305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING COORDINATES TO DCD FILE AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES TCL: Step 10200, average number of ions outside the sphere: 2.0 TIMING: 10200 CPU: 1351.98, 0.13306/step Wall: 1366.76, 0.133876/step, 0.55038 hours remaining, 30968 kB of memory in use. ENERGY: 10200 1833.3419 1108.0465 0.0000 0.0000 -25986.0994 2842.2755 0.0000 0.0000 5225.5445 -14976.8910 296.3780 -14893.5750 -14898.3460 297.7034 3512.1158 471.6458 56984.3996 307.4560 302.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING COORDINATES TO DCD FILE AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES TCL: Step 10300, average number of ions outside the sphere: 2.5 TIMING: 10300 CPU: 1365.27, 0.13286/step Wall: 1380.12, 0.133592/step, 0.545502 hours remaining, 30968 kB of memory in use. ENERGY: 10300 1866.8821 1087.8345 0.0000 0.0000 -26052.8897 2883.1203 0.0000 0.0000 5211.0373 -15004.0155 295.5552 -14920.2218 -14924.6612 297.2442 3687.5579 554.3768 56984.3996 581.2257 580.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES TCL: Step 10400, average number of ions outside the sphere: 0.15 TIMING: 10400 CPU: 1378.67, 0.13402/step Wall: 1393.57, 0.13453/step, 0.545593 hours remaining, 30968 kB of memory in use. ENERGY: 10400 1800.4713 1101.6871 0.0000 0.0000 -25865.5920 2744.7485 0.0000 0.0000 5200.3618 -15018.3233 294.9497 -14935.9759 -14936.4892 297.6267 3100.6028 79.0611 56984.3996 253.5863 251.0512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES TCL: Step 10500, average number of ions outside the sphere: 0.0 TIMING: 10500 CPU: 1391.88, 0.13209/step Wall: 1406.83, 0.132641/step, 0.53425 hours remaining, 30968 kB of memory in use. ENERGY: 10500 1828.5469 1107.5270 0.0000 0.0000 -25959.3465 2808.2448 0.0000 0.0000 5228.2188 -14986.8090 296.5297 -14903.2451 -14909.2691 295.7754 3258.5877 376.8236 56984.3996 201.2865 203.8232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TCL: Step 10600, average number of ions outside the sphere: 0.15 TIMING: 10600 CPU: 1405.09, 0.13206/step Wall: 1420.16, 0.133236/step, 0.532946 hours remaining, 30968 kB of memory in use. ENERGY: 10600 1782.7138 1104.7322 0.0000 0.0000 -25986.4972 2786.0007 0.0000 0.0000 5328.2248 -14984.8257 302.2017 -14904.1573 -14898.6365 297.3944 3086.2461 198.1578 56984.3996 539.7331 543.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING COORDINATES TO DCD FILE AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES TCL: Step 10700, average number of ions outside the sphere: 0.0 TIMING: 10700 CPU: 1418.29, 0.13203/step Wall: 1433.43, 0.132773/step, 0.527402 hours remaining, 30968 kB of memory in use. ENERGY: 10700 1830.2950 1082.5785 0.0000 0.0000 -25872.4284 2807.9115 0.0000 0.0000 5189.4443 -14962.1992 294.3305 -14878.9594 -14882.6916 297.7997 3414.5231 390.1537 56984.3996 146.1198 138.8896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING COORDINATES TO DCD FILE AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES TCL: Step 10800, average number of ions outside the sphere: 1.93 TIMING: 10800 CPU: 1431.51, 0.1322/step Wall: 1446.78, 0.133482/step, 0.526513 hours remaining, 30968 kB of memory in use. ENERGY: 10800 1822.7179 1068.7080 0.0000 0.0000 -25855.6917 2715.1076 0.0000 0.0000 5280.5935 -14968.5647 299.5002 -14885.7471 -14888.9959 296.7611 3433.7567 -104.3717 56984.3996 251.1724 244.9947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES TCL: Step 10900, average number of ions outside the sphere: 2.22 TIMING: 10900 CPU: 1444.72, 0.13208/step Wall: 1460.18, 0.133995/step, 0.524813 hours remaining, 30968 kB of memory in use. ENERGY: 10900 1787.8697 1084.3206 0.0000 0.0000 -25948.0544 2814.1022 0.0000 0.0000 5300.9660 -14960.7958 300.6557 -14877.9243 -14880.6483 298.2846 4085.4900 373.7482 56984.3996 122.8462 120.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES TCL: Step 11000, average number of ions outside the sphere: 0.35 TIMING: 11000 CPU: 1457.9, 0.13182/step Wall: 1473.54, 0.133619/step, 0.519631 hours remaining, 30968 kB of memory 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 1770.6338 1072.4952 0.0000 0.0000 -25824.9918 2761.3539 0.0000 0.0000 5250.6203 -14969.8886 297.8002 -14887.3754 -14889.0682 299.1420 3797.2033 266.9350 56984.3996 138.1348 135.0829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TCL: Step 11100, average number of ions outside the sphere: 1.05 TIMING: 11100 CPU: 1471.07, 0.13169/step Wall: 1486.79, 0.132451/step, 0.511408 hours remaining, 30968 kB of memory in use. ENERGY: 11100 1829.4581 1095.9853 0.0000 0.0000 -25942.4269 2799.7175 0.0000 0.0000 5236.2266 -14981.0394 296.9838 -14896.6620 -14906.3626 298.5455 3564.0320 291.1086 56984.3996 256.8273 256.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING COORDINATES TO DCD FILE AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES TCL: Step 11200, average number of ions outside the sphere: 0.21 TIMING: 11200 CPU: 1484.44, 0.13372/step Wall: 1500.25, 0.134639/step, 0.516115 hours remaining, 30968 kB of memory in use. ENERGY: 11200 1724.3656 1042.9766 0.0000 0.0000 -25762.8446 2693.3897 0.0000 0.0000 5296.5777 -15005.5349 300.4068 -14924.5192 -14920.9338 299.1145 3118.4970 -130.0221 56984.3996 -64.2460 -66.8624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES TCL: Step 11300, average number of ions outside the sphere: 3.0 TIMING: 11300 CPU: 1497.83, 0.13391/step Wall: 1513.75, 0.135026/step, 0.513848 hours remaining, 30968 kB of memory in use. ENERGY: 11300 1807.0794 1073.4239 0.0000 0.0000 -25873.7625 2669.5855 0.0000 0.0000 5313.0112 -15010.6624 301.3388 -14929.8658 -14925.4751 298.2492 2672.3139 -356.5978 56984.3996 -203.8434 -198.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING COORDINATES TO DCD FILE AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES TCL: Step 11400, average number of ions outside the sphere: 1.85 TIMING: 11400 CPU: 1511.21, 0.13376/step Wall: 1527.2, 0.134494/step, 0.508089 hours remaining, 30968 kB of memory in use. ENERGY: 11400 1815.3045 1095.5844 0.0000 0.0000 -25908.9322 2739.3684 0.0000 0.0000 5261.9458 -14996.7290 298.4426 -14914.5761 -14915.4599 297.9719 2841.1185 -16.9277 56984.3996 -30.0434 -35.2360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING COORDINATES TO DCD FILE AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES TCL: Step 11500, average number of ions outside the sphere: 5.0 TIMING: 11500 CPU: 1524.59, 0.13383/step Wall: 1540.79, 0.135847/step, 0.509424 hours remaining, 30968 kB of memory in use. ENERGY: 11500 1841.1522 1028.4483 0.0000 0.0000 -25880.6714 2715.9904 0.0000 0.0000 5286.5671 -15008.5135 299.8390 -14925.8967 -14927.6801 299.8322 2724.5080 -108.6954 56984.3996 -21.8364 -19.8666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TCL: Step 11600, average number of ions outside the sphere: 6.21 TIMING: 11600 CPU: 1537.95, 0.13358/step Wall: 1554.3, 0.135121/step, 0.502949 hours remaining, 30968 kB of memory in use. ENERGY: 11600 1831.9883 1113.0955 0.0000 0.0000 -26063.0224 2795.8554 0.0000 0.0000 5302.6111 -15019.4721 300.7490 -14936.8505 -14937.8407 299.9117 2793.1600 81.2097 56984.3996 96.4087 100.2829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES TCL: Step 11700, average number of ions outside the sphere: 2.02 TIMING: 11700 CPU: 1551.29, 0.13342/step Wall: 1567.91, 0.136116/step, 0.502873 hours remaining, 30968 kB of memory in use. ENERGY: 11700 1848.2738 1081.9447 0.0000 0.0000 -25910.3917 2777.4416 0.0000 0.0000 5210.0830 -14992.6485 295.5010 -14909.4105 -14911.5576 299.5537 2465.4524 172.9575 56984.3996 259.5418 262.5453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES TCL: Step 11800, average number of ions outside the sphere: 4.16 TIMING: 11800 CPU: 1564.65, 0.13358/step Wall: 1581.35, 0.134399/step, 0.492796 hours remaining, 30968 kB of memory in use. ENERGY: 11800 1835.1689 1098.5632 0.0000 0.0000 -25918.6360 2735.3272 0.0000 0.0000 5230.4375 -15019.1393 296.6555 -14936.7689 -14936.9251 296.7014 2514.2973 -31.9969 56984.3996 -222.0089 -218.7829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING COORDINATES TO DCD FILE AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES TCL: Step 11900, average number of ions outside the sphere: 4.78 TIMING: 11900 CPU: 1577.98, 0.13335/step Wall: 1594.84, 0.134876/step, 0.490799 hours remaining, 30968 kB of memory in use. ENERGY: 11900 1846.7142 1101.2665 0.0000 0.0000 -26047.4771 2872.9400 0.0000 0.0000 5210.8023 -15015.7541 295.5418 -14932.7148 -14933.8813 296.1691 3118.8746 550.6695 56984.3996 103.3488 104.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING COORDINATES TO DCD FILE AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES TCL: Step 12000, average number of ions outside the sphere: 1.48 TIMING: 12000 CPU: 1591.29, 0.13303/step Wall: 1608.24, 0.134038/step, 0.484024 hours remaining, 30968 kB of memory 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 1843.9552 1107.9102 0.0000 0.0000 -26023.1479 2825.8454 0.0000 0.0000 5187.4219 -15058.0153 294.2158 -14976.4551 -14970.8644 297.8724 2672.6537 331.9444 56984.3996 522.8405 523.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Step 12100, average number of ions outside the sphere: 1.85 TIMING: 12100 CPU: 1604.56, 0.13276/step Wall: 1621.69, 0.134457/step, 0.481806 hours remaining, 30968 kB of memory in use. ENERGY: 12100 1889.4138 1043.6672 0.0000 0.0000 -26017.2392 2799.5538 0.0000 0.0000 5218.8377 -15065.7667 295.9976 -14982.1581 -14986.2443 296.6219 2484.0156 115.9311 56984.3996 32.2586 36.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES TCL: Step 12200, average number of ions outside the sphere: 3.0 TIMING: 12200 CPU: 1617.84, 0.13278/step Wall: 1635.07, 0.133771/step, 0.47563 hours remaining, 30968 kB of memory in use. ENERGY: 12200 1814.3349 1073.2639 0.0000 0.0000 -26077.2259 2841.6183 0.0000 0.0000 5251.7671 -15096.2416 297.8653 -15015.9092 -15006.7349 297.0357 2429.0883 344.5367 56984.3996 247.2622 250.3053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES TCL: Step 12300, average number of ions outside the sphere: 2.8 TIMING: 12300 CPU: 1631.11, 0.13268/step Wall: 1648.62, 0.135501/step, 0.478019 hours remaining, 30968 kB of memory in use. ENERGY: 12300 1868.6246 1073.2989 0.0000 0.0000 -26031.1363 2784.1045 0.0000 0.0000 5198.2807 -15106.8276 294.8317 -15025.7179 -15019.4696 297.5648 1983.1239 -17.7639 56984.3996 168.5594 167.4587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12300 WRITING COORDINATES TO DCD FILE AT STEP 12300 WRITING COORDINATES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART VELOCITIES TCL: Step 12400, average number of ions outside the sphere: 1.43 TIMING: 12400 CPU: 1644.41, 0.13299/step Wall: 1662.3, 0.136819/step, 0.478866 hours remaining, 30968 kB of memory in use. ENERGY: 12400 1849.1190 1047.0837 0.0000 0.0000 -26057.2030 2822.5998 0.0000 0.0000 5219.9340 -15118.4665 296.0598 -15037.2412 -15031.5695 295.5909 2362.7711 161.0309 56984.3996 75.8897 75.6191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES TCL: Step 12500, average number of ions outside the sphere: 2.14 TIMING: 12500 CPU: 1657.68, 0.13274/step Wall: 1675.64, 0.133381/step, 0.46313 hours remaining, 30968 kB of memory in use. ENERGY: 12500 1839.8586 1071.1814 0.0000 0.0000 -26048.7627 2780.3878 0.0000 0.0000 5261.4314 -15095.9034 298.4134 -15014.3825 -15010.8792 296.9657 2294.9352 -113.5913 56984.3996 -34.5548 -33.0012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TCL: Step 12600, average number of ions outside the sphere: 1.05 TIMING: 12600 CPU: 1670.93, 0.13251/step Wall: 1688.97, 0.133356/step, 0.459337 hours remaining, 30968 kB of memory in use. ENERGY: 12600 1855.8172 1060.1807 0.0000 0.0000 -25950.9075 2757.1254 0.0000 0.0000 5156.6465 -15121.1376 292.4703 -15037.5048 -15042.0047 295.2656 2477.0046 -50.5511 56984.3996 -193.3370 -200.4761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES TCL: Step 12700, average number of ions outside the sphere: 3.22 TIMING: 12700 CPU: 1684.16, 0.13229/step Wall: 1702.38, 0.134045/step, 0.457988 hours remaining, 30968 kB of memory in use. ENERGY: 12700 1807.7748 1060.5416 0.0000 0.0000 -25984.4894 2732.4460 0.0000 0.0000 5217.6539 -15166.0732 295.9304 -15083.4079 -15083.9576 293.7521 2927.9597 -209.9622 56984.3996 -10.6465 -10.7506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES TCL: Step 12800, average number of ions outside the sphere: 4.0 TIMING: 12800 CPU: 1697.38, 0.13223/step Wall: 1715.69, 0.133159/step, 0.45126 hours remaining, 30968 kB of memory in use. ENERGY: 12800 1828.6476 1151.4429 0.0000 0.0000 -25955.8864 2662.9548 0.0000 0.0000 5143.8446 -15168.9965 291.7442 -15086.1902 -15087.7345 292.3200 2452.4127 -554.4463 56984.3996 -327.7218 -329.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES TCL: Step 12900, average number of ions outside the sphere: 2.84 TIMING: 12900 CPU: 1710.55, 0.13168/step Wall: 1729.02, 0.13323/step, 0.447802 hours remaining, 30968 kB of memory in use. ENERGY: 12900 1805.0895 1061.9530 0.0000 0.0000 -26004.6557 2782.5656 0.0000 0.0000 5160.3610 -15194.6867 292.6810 -15111.6854 -15114.1571 291.3156 3331.1541 57.1539 56984.3996 -176.4540 -185.6893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES TCL: Step 13000, average number of ions outside the sphere: 2.89 TIMING: 13000 CPU: 1723.71, 0.13155/step Wall: 1742.41, 0.133898/step, 0.446327 hours remaining, 30968 kB of memory 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 1793.5244 1070.8493 0.0000 0.0000 -25959.4924 2744.8687 0.0000 0.0000 5153.0339 -15197.2160 292.2654 -15114.7196 -15114.8796 292.0747 3114.5959 -116.0862 56984.3996 20.1639 23.4740 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 TCL: Step 13100, average number of ions outside the sphere: 2.07 TIMING: 13100 CPU: 1736.87, 0.13161/step Wall: 1755.74, 0.133382/step, 0.440902 hours remaining, 30968 kB of memory in use. ENERGY: 13100 1790.1463 1087.6979 0.0000 0.0000 -25997.6024 2781.5843 0.0000 0.0000 5161.2037 -15176.9700 292.7288 -15095.5510 -15091.9988 291.7128 3507.5065 74.0114 56984.3996 -151.7151 -154.9231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES TCL: Step 13200, average number of ions outside the sphere: 1.81 TIMING: 13200 CPU: 1749.94, 0.13072/step Wall: 1769.23, 0.134894/step, 0.442153 hours remaining, 30968 kB of memory in use. ENERGY: 13200 1810.7833 1072.0258 0.0000 0.0000 -26055.1845 2809.2615 0.0000 0.0000 5186.3486 -15176.7653 294.1549 -15092.9940 -15097.3920 294.1583 3242.3969 163.7594 56984.3996 122.3419 119.8032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES TCL: Step 13300, average number of ions outside the sphere: 1.31 TIMING: 13300 CPU: 1763.02, 0.13084/step Wall: 1782.5, 0.132667/step, 0.431168 hours remaining, 30968 kB of memory in use. ENERGY: 13300 1806.0102 1106.0455 0.0000 0.0000 -25997.6106 2700.4039 0.0000 0.0000 5251.3168 -15133.8341 297.8397 -15051.9519 -15049.4586 295.1750 2892.5314 -395.8757 56984.3996 -152.5058 -156.2541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING COORDINATES TO DCD FILE AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES TCL: Step 13400, average number of ions outside the sphere: 1.0 TIMING: 13400 CPU: 1776.11, 0.13083/step Wall: 1795.71, 0.132098/step, 0.425649 hours remaining, 30968 kB of memory in use. ENERGY: 13400 1878.0682 1082.7497 0.0000 0.0000 -26163.6822 2886.4195 0.0000 0.0000 5153.1800 -15163.2648 292.2737 -15078.2457 -15086.9643 294.0990 3781.7196 483.1795 56984.3996 112.6552 111.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES TCL: Step 13500, average number of ions outside the sphere: 3.0 TIMING: 13500 CPU: 1789.19, 0.13085/step Wall: 1808.99, 0.132765/step, 0.424111 hours remaining, 30968 kB of memory in use. ENERGY: 13500 1797.2281 1087.2973 0.0000 0.0000 -25949.0977 2730.2315 0.0000 0.0000 5184.3254 -15150.0154 294.0401 -15067.5598 -15066.4249 294.8813 3237.9204 -188.7911 56984.3996 188.6249 184.2632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TCL: Step 13600, average number of ions outside the sphere: 4.0 TIMING: 13600 CPU: 1802.27, 0.13081/step Wall: 1822.45, 0.134591/step, 0.426204 hours remaining, 30968 kB of memory in use. ENERGY: 13600 1874.1735 1103.2121 0.0000 0.0000 -26073.9517 2782.0446 0.0000 0.0000 5175.2662 -15139.2553 293.5263 -15054.7922 -15062.8781 294.6483 2941.7860 -54.9584 56984.3996 -309.8984 -308.2960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES TCL: Step 13700, average number of ions outside the sphere: 2.91 TIMING: 13700 CPU: 1815.36, 0.13083/step Wall: 1835.69, 0.132438/step, 0.415708 hours remaining, 30968 kB of memory in use. ENERGY: 13700 1834.5924 1092.3673 0.0000 0.0000 -26170.5580 2877.8510 0.0000 0.0000 5207.2511 -15158.4963 295.3404 -15074.4531 -15079.7700 294.8483 3465.5891 358.8234 56984.3996 42.3456 41.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING COORDINATES TO DCD FILE AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES TCL: Step 13800, average number of ions outside the sphere: 3.0 TIMING: 13800 CPU: 1828.44, 0.13087/step Wall: 1848.9, 0.132137/step, 0.411093 hours remaining, 30968 kB of memory in use. ENERGY: 13800 1819.5740 1060.9961 0.0000 0.0000 -26169.5953 2946.3078 0.0000 0.0000 5216.2156 -15126.5017 295.8489 -15044.5481 -15042.1073 297.2526 3472.9591 778.2274 56984.3996 479.7464 483.1430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES TCL: Step 13900, average number of ions outside the sphere: 2.14 TIMING: 13900 CPU: 1841.62, 0.13179/step Wall: 1862.3, 0.13394/step, 0.412982 hours remaining, 31108 kB of memory in use. ENERGY: 13900 1825.4536 1080.0405 0.0000 0.0000 -25989.4359 2767.0942 0.0000 0.0000 5187.4714 -15129.3763 294.2186 -15046.6671 -15047.0843 297.2361 2828.8764 -52.5977 56984.3996 301.1050 302.3741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES TCL: Step 14000, average number of ions outside the sphere: 2.34 TIMING: 14000 CPU: 1854.78, 0.13159/step Wall: 1875.8, 0.135038/step, 0.412616 hours remaining, 31108 kB of memory 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 1822.9572 1082.3291 0.0000 0.0000 -26057.6593 2832.7848 0.0000 0.0000 5185.0851 -15134.5032 294.0832 -15050.5019 -15056.1754 295.2599 3410.2890 282.2806 56984.3996 209.0940 211.7901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TCL: Step 14100, average number of ions outside the sphere: 1.33 TIMING: 14100 CPU: 1867.95, 0.13172/step Wall: 1889.19, 0.133935/step, 0.405527 hours remaining, 31108 kB of memory in use. ENERGY: 14100 1808.5517 1064.4988 0.0000 0.0000 -25950.5717 2744.8353 0.0000 0.0000 5160.7649 -15171.9209 292.7039 -15089.3259 -15090.6172 294.7861 3010.9411 -49.6043 56984.3996 41.4746 42.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING COORDINATES TO DCD FILE AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES TCL: Step 14200, average number of ions outside the sphere: 1.53 TIMING: 14200 CPU: 1881.09, 0.13141/step Wall: 1902.59, 0.13393/step, 0.401789 hours remaining, 31108 kB of memory in use. ENERGY: 14200 1802.0658 1050.5331 0.0000 0.0000 -25964.9906 2721.7087 0.0000 0.0000 5210.6185 -15180.0645 295.5314 -15097.9149 -15098.0249 294.3339 2789.1687 -195.4743 56984.3996 -115.0092 -110.8254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES TCL: Step 14300, average number of ions outside the sphere: 1.0 TIMING: 14300 CPU: 1894.18, 0.13081/step Wall: 1915.85, 0.132672/step, 0.394331 hours remaining, 31108 kB of memory in use. ENERGY: 14300 1803.1296 1066.0173 0.0000 0.0000 -25881.7376 2749.5087 0.0000 0.0000 5100.9374 -15162.1445 289.3106 -15078.8770 -15084.4718 291.2705 3099.6843 28.3909 56984.3996 -191.9308 -191.4329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES TCL: Step 14400, average number of ions outside the sphere: 1.75 TIMING: 14400 CPU: 1907.25, 0.13073/step Wall: 1929, 0.131476/step, 0.387124 hours remaining, 31108 kB of memory in use. ENERGY: 14400 1783.4466 1047.6604 0.0000 0.0000 -25853.6113 2723.5517 0.0000 0.0000 5128.9560 -15169.9966 290.8998 -15087.5382 -15090.2492 292.0139 3342.7968 -56.1034 56984.3996 -76.1707 -81.3427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES TCL: Step 14500, average number of ions outside the sphere: 0.74 TIMING: 14500 CPU: 1920.32, 0.13075/step Wall: 1942.29, 0.132893/step, 0.387604 hours remaining, 31108 kB of memory in use. ENERGY: 14500 1796.5828 1066.2003 0.0000 0.0000 -26079.2923 2805.0053 0.0000 0.0000 5247.4838 -15164.0201 297.6223 -15081.0538 -15085.5133 292.6907 3459.2561 157.4917 56984.3996 -89.6010 -88.1526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TCL: Step 14600, average number of ions outside the sphere: 2.0 TIMING: 14600 CPU: 1933.4, 0.13079/step Wall: 1955.47, 0.131783/step, 0.380707 hours remaining, 31108 kB of memory in use. ENERGY: 14600 1753.3904 1028.1576 0.0000 0.0000 -25824.9300 2727.2408 0.0000 0.0000 5171.8841 -15144.2572 293.3345 -15061.5363 -15065.2799 294.6865 3888.3344 59.1528 56984.3996 118.2646 115.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES TCL: Step 14700, average number of ions outside the sphere: 1.11 TIMING: 14700 CPU: 1946.47, 0.13067/step Wall: 1968.61, 0.131444/step, 0.376075 hours remaining, 31108 kB of memory in use. ENERGY: 14700 1747.4030 1054.2525 0.0000 0.0000 -25815.8669 2779.8121 0.0000 0.0000 5105.3037 -15129.0956 289.5583 -15045.7641 -15052.5473 292.5028 4167.9944 393.3431 56984.3996 142.9036 147.7621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING COORDINATES TO DCD FILE AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES TCL: Step 14800, average number of ions outside the sphere: 0.83 TIMING: 14800 CPU: 1959.63, 0.13163/step Wall: 1981.97, 0.133606/step, 0.37855 hours remaining, 31108 kB of memory in use. ENERGY: 14800 1777.2563 1106.2092 0.0000 0.0000 -26002.7143 2815.3876 0.0000 0.0000 5155.8454 -15148.0158 292.4248 -15064.9114 -15069.8047 293.4361 4171.4263 352.6403 56984.3996 652.3791 646.4669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES TCL: Step 14900, average number of ions outside the sphere: 0.96 TIMING: 14900 CPU: 1972.7, 0.13071/step Wall: 1995.22, 0.132411/step, 0.371487 hours remaining, 31108 kB of memory in use. ENERGY: 14900 1725.8488 1071.9949 0.0000 0.0000 -25882.1772 2649.5241 0.0000 0.0000 5280.6295 -15154.1799 299.5022 -15071.7763 -15075.1664 294.2631 3351.5471 -486.1308 56984.3996 4.3434 5.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES TCL: Step 15000, average number of ions outside the sphere: 0.13 TIMING: 15000 CPU: 1985.77, 0.13071/step Wall: 2008.41, 0.131975/step, 0.366598 hours remaining, 31108 kB of memory 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 1783.2393 1088.2142 0.0000 0.0000 -25975.8330 2734.8445 0.0000 0.0000 5236.8938 -15132.6412 297.0217 -15049.2397 -15056.7908 294.5688 3522.6507 -131.4944 56984.3996 -312.8237 -307.7327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Step 15100, average number of ions outside the sphere: 1.0 TIMING: 15100 CPU: 1998.85, 0.13079/step Wall: 2021.67, 0.132537/step, 0.364477 hours remaining, 31108 kB of memory in use. ENERGY: 15100 1760.9569 1104.4402 0.0000 0.0000 -25920.4107 2690.7653 0.0000 0.0000 5197.7691 -15166.4793 294.8026 -15083.7164 -15087.7080 295.2179 3211.1165 -343.4440 56984.3996 -14.7059 -16.8665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING COORDINATES TO DCD FILE AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES TCL: Step 15200, average number of ions outside the sphere: 1.0 TIMING: 15200 CPU: 2011.94, 0.13082/step Wall: 2034.83, 0.131581/step, 0.358191 hours remaining, 31108 kB of memory in use. ENERGY: 15200 1745.3759 1082.7177 0.0000 0.0000 -26002.6573 2838.5054 0.0000 0.0000 5185.5250 -15150.5332 294.1082 -15068.4600 -15069.6221 293.9572 3965.1281 355.4432 56984.3996 -89.7090 -92.2413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES TCL: Step 15300, average number of ions outside the sphere: 2.69 TIMING: 15300 CPU: 2025.03, 0.13099/step Wall: 2048.01, 0.131835/step, 0.355223 hours remaining, 31108 kB of memory in use. ENERGY: 15300 1753.3027 1072.6724 0.0000 0.0000 -25962.8812 2832.7900 0.0000 0.0000 5181.6838 -15122.4323 293.8903 -15038.8482 -15046.3660 295.0520 3856.7431 445.0810 56984.3996 164.8683 169.7364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES TCL: Step 15400, average number of ions outside the sphere: 0.89 TIMING: 15400 CPU: 2038.11, 0.13079/step Wall: 2061.18, 0.131671/step, 0.351122 hours remaining, 31108 kB of memory in use. ENERGY: 15400 1774.9078 1086.9072 0.0000 0.0000 -26020.9990 2852.1656 0.0000 0.0000 5166.7269 -15140.2915 293.0420 -15057.5313 -15061.5883 294.4687 3773.8191 434.6162 56984.3996 186.8128 191.1602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING COORDINATES TO DCD FILE AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES TCL: Step 15500, average number of ions outside the sphere: 1.0 TIMING: 15500 CPU: 2051.18, 0.13071/step Wall: 2074.39, 0.132102/step, 0.348602 hours remaining, 31108 kB of memory in use. ENERGY: 15500 1807.1161 1098.9404 0.0000 0.0000 -26046.1433 2806.6556 0.0000 0.0000 5182.3264 -15151.1046 293.9268 -15067.4938 -15073.2948 295.0085 3396.6897 124.9870 56984.3996 413.8444 413.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TCL: Step 15600, average number of ions outside the sphere: 0.26 TIMING: 15600 CPU: 2064.26, 0.13075/step Wall: 2087.55, 0.13161/step, 0.343647 hours remaining, 31108 kB of memory in use. ENERGY: 15600 1796.1268 1076.6131 0.0000 0.0000 -25971.5844 2750.7321 0.0000 0.0000 5148.2689 -15199.8433 291.9951 -15117.0039 -15120.8554 293.2534 3420.6765 -118.1553 56984.3996 -327.7046 -327.0139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES TCL: Step 15700, average number of ions outside the sphere: 0.5 TIMING: 15700 CPU: 2077.34, 0.13082/step Wall: 2100.69, 0.131433/step, 0.339534 hours remaining, 31108 kB of memory in use. ENERGY: 15700 1755.1688 1066.3635 0.0000 0.0000 -25949.7659 2739.0212 0.0000 0.0000 5153.5499 -15235.6626 292.2946 -15153.9506 -15153.1020 290.2627 3229.3657 -146.3578 56984.3996 -13.4961 -11.6960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING COORDINATES TO DCD FILE AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES TCL: Step 15800, average number of ions outside the sphere: 0.0 TIMING: 15800 CPU: 2090.41, 0.13071/step Wall: 2113.86, 0.131655/step, 0.336451 hours remaining, 31108 kB of memory in use. ENERGY: 15800 1806.5745 1074.5013 0.0000 0.0000 -26133.5530 2836.7285 0.0000 0.0000 5205.0968 -15210.6519 295.2182 -15126.3826 -15134.7359 291.0987 3546.3388 250.1463 56984.3996 216.6523 218.4980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING COORDINATES TO DCD FILE AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES TCL: Step 15900, average number of ions outside the sphere: 1.26 TIMING: 15900 CPU: 2103.5, 0.13087/step Wall: 2127.06, 0.132066/step, 0.333833 hours remaining, 31108 kB of memory in use. ENERGY: 15900 1792.7261 1137.6768 0.0000 0.0000 -26086.1252 2770.1511 0.0000 0.0000 5179.3044 -15206.2667 293.7554 -15124.8613 -15122.5262 293.7298 2960.3521 -46.0795 56984.3996 156.3336 156.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING COORDINATES TO DCD FILE AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES TCL: Step 16000, average number of ions outside the sphere: 0.62 TIMING: 16000 CPU: 2116.57, 0.13068/step Wall: 2140.23, 0.131635/step, 0.329087 hours remaining, 31108 kB of memory 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 1798.4196 1055.8452 0.0000 0.0000 -26143.6674 2845.6344 0.0000 0.0000 5247.2389 -15196.5292 297.6084 -15113.6537 -15116.3391 291.9045 3508.0390 304.2929 56984.3996 233.1948 228.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES TCL: Step 16100, average number of ions outside the sphere: 0.0 TIMING: 16100 CPU: 2129.61, 0.13047/step Wall: 2153.37, 0.131433/step, 0.324931 hours remaining, 31108 kB of memory in use. ENERGY: 16100 1748.5388 1109.6192 0.0000 0.0000 -25871.7544 2641.9329 0.0000 0.0000 5183.1500 -15188.5135 293.9735 -15106.6691 -15106.8377 293.6705 3053.5481 -458.2651 56984.3996 -236.5401 -236.4281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16100 WRITING COORDINATES TO DCD FILE AT STEP 16100 WRITING COORDINATES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART VELOCITIES TCL: Step 16200, average number of ions outside the sphere: 1.0 TIMING: 16200 CPU: 2142.69, 0.13073/step Wall: 2166.56, 0.131884/step, 0.322384 hours remaining, 31108 kB of memory in use. ENERGY: 16200 1796.8877 1116.0031 0.0000 0.0000 -25988.0315 2809.8890 0.0000 0.0000 5085.7147 -15179.5368 288.4472 -15096.3054 -15101.7147 291.5083 3889.9065 236.0271 56984.3996 -99.2537 -103.8869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16200 WRITING COORDINATES TO DCD FILE AT STEP 16200 WRITING COORDINATES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART VELOCITIES TCL: Step 16300, average number of ions outside the sphere: 0.37 TIMING: 16300 CPU: 2155.74, 0.13056/step Wall: 2179.94, 0.133819/step, 0.323397 hours remaining, 31108 kB of memory in use. ENERGY: 16300 1797.6401 1087.5163 0.0000 0.0000 -25769.2356 2629.1740 0.0000 0.0000 5057.6368 -15197.2683 286.8547 -15113.6012 -15120.3403 292.1068 3158.4949 -500.0897 56984.3996 -322.9279 -331.9243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16300 WRITING COORDINATES TO DCD FILE AT STEP 16300 WRITING COORDINATES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART VELOCITIES TCL: Step 16400, average number of ions outside the sphere: 0.58 TIMING: 16400 CPU: 2168.97, 0.13222/step Wall: 2193.54, 0.136057/step, 0.325025 hours remaining, 31108 kB of memory in use. ENERGY: 16400 1766.0890 1090.4884 0.0000 0.0000 -25894.3395 2729.8970 0.0000 0.0000 5131.6832 -15176.1820 291.0544 -15093.5949 -15097.3912 289.8966 3540.3164 -124.3805 56984.3996 -414.1556 -411.8018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES TCL: Step 16500, average number of ions outside the sphere: 1.23 TIMING: 16500 CPU: 2182.06, 0.13094/step Wall: 2206.8, 0.132549/step, 0.312963 hours remaining, 31108 kB of memory in use. ENERGY: 16500 1798.0302 1115.0985 0.0000 0.0000 -26075.1683 2806.3566 0.0000 0.0000 5177.8332 -15177.8498 293.6719 -15095.0022 -15098.5026 292.6447 3630.7169 93.5535 56984.3996 75.5929 74.4982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES TCL: Step 16600, average number of ions outside the sphere: 0.34 TIMING: 16600 CPU: 2195.14, 0.13085/step Wall: 2219.98, 0.131846/step, 0.30764 hours remaining, 31108 kB of memory in use. ENERGY: 16600 1752.5329 1056.0177 0.0000 0.0000 -26026.2463 2869.9183 0.0000 0.0000 5210.9977 -15136.7796 295.5529 -15053.9443 -15057.4660 294.5898 4233.7292 607.6486 56984.3996 184.2854 180.4267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16600 WRITING COORDINATES TO DCD FILE AT STEP 16600 WRITING COORDINATES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART VELOCITIES TCL: Step 16700, average number of ions outside the sphere: 0.0 TIMING: 16700 CPU: 2208.49, 0.13348/step Wall: 2233.48, 0.13496/step, 0.311157 hours remaining, 31108 kB of memory in use. ENERGY: 16700 1793.7208 1113.9186 0.0000 0.0000 -26107.0354 2874.5006 0.0000 0.0000 5162.9766 -15161.9188 292.8293 -15078.2655 -15083.8925 295.6467 3767.2952 499.9604 56984.3996 350.2171 357.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16700 WRITING COORDINATES TO DCD FILE AT STEP 16700 WRITING COORDINATES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART VELOCITIES TCL: Step 16800, average number of ions outside the sphere: 1.09 TIMING: 16800 CPU: 2221.88, 0.13389/step Wall: 2246.94, 0.134628/step, 0.306652 hours remaining, 31108 kB of memory in use. ENERGY: 16800 1802.7584 1098.4990 0.0000 0.0000 -26158.0138 2871.3221 0.0000 0.0000 5198.4352 -15186.9991 294.8404 -15103.1132 -15109.3912 293.6604 3681.4002 378.4479 56984.3996 502.4389 499.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES TCL: Step 16900, average number of ions outside the sphere: 1.0 TIMING: 16900 CPU: 2235.21, 0.13332/step Wall: 2260.37, 0.134253/step, 0.302069 hours remaining, 31108 kB of memory in use. ENERGY: 16900 1775.9217 1037.3626 0.0000 0.0000 -25952.8599 2767.5669 0.0000 0.0000 5184.5450 -15187.4637 294.0526 -15104.9760 -15106.0091 295.7923 3433.9571 0.6168 56984.3996 224.3433 223.1534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16900 WRITING COORDINATES TO DCD FILE AT STEP 16900 WRITING COORDINATES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART VELOCITIES TCL: Step 17000, average number of ions outside the sphere: 0.94 TIMING: 17000 CPU: 2248.53, 0.13315/step Wall: 2273.78, 0.13408/step, 0.297956 hours remaining, 31108 kB of memory 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 1765.1891 1100.1819 0.0000 0.0000 -25991.5244 2776.8774 0.0000 0.0000 5175.3714 -15173.9045 293.5323 -15091.8541 -15092.2608 293.4345 3563.0881 27.1111 56984.3996 -15.2014 -12.5345 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 TCL: Step 17100, average number of ions outside the sphere: 1.0 TIMING: 17100 CPU: 2261.84, 0.13313/step Wall: 2287.23, 0.134489/step, 0.29513 hours remaining, 31108 kB of memory in use. ENERGY: 17100 1759.7945 1090.4270 0.0000 0.0000 -25970.2950 2794.2955 0.0000 0.0000 5180.0768 -15145.7013 293.7992 -15061.6624 -15069.0940 295.5590 3865.6940 147.2435 56984.3996 -100.0659 -103.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17100 WRITING COORDINATES TO DCD FILE AT STEP 17100 WRITING COORDINATES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART VELOCITIES TCL: Step 17200, average number of ions outside the sphere: 0.21 TIMING: 17200 CPU: 2275.16, 0.13319/step Wall: 2300.66, 0.13431/step, 0.291006 hours remaining, 31108 kB of memory in use. ENERGY: 17200 1773.3119 1123.3508 0.0000 0.0000 -25991.8181 2786.3354 0.0000 0.0000 5127.9974 -15180.8226 290.8454 -15096.8631 -15103.1941 293.3437 3793.6332 53.0204 56984.3996 219.1630 218.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES TCL: Step 17300, average number of ions outside the sphere: 1.0 TIMING: 17300 CPU: 2288.47, 0.13308/step Wall: 2314.1, 0.134431/step, 0.287533 hours remaining, 31108 kB of memory in use. ENERGY: 17300 1758.1587 1078.9841 0.0000 0.0000 -25949.6891 2724.4747 0.0000 0.0000 5195.8907 -15192.1808 294.6961 -15107.8518 -15115.0397 292.8231 3575.2585 -299.8303 56984.3996 -100.8613 -101.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17300 WRITING COORDINATES TO DCD FILE AT STEP 17300 WRITING COORDINATES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART VELOCITIES TCL: Step 17400, average number of ions outside the sphere: 0.51 TIMING: 17400 CPU: 2301.88, 0.13412/step Wall: 2327.59, 0.134936/step, 0.284865 hours remaining, 31108 kB of memory in use. ENERGY: 17400 1785.4145 1091.1124 0.0000 0.0000 -26103.2002 2820.3046 0.0000 0.0000 5209.2135 -15197.1552 295.4517 -15114.1476 -15116.8300 292.9011 3546.9482 75.8157 56984.3996 -140.5044 -133.2205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17400 WRITING COORDINATES TO DCD FILE AT STEP 17400 WRITING COORDINATES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART VELOCITIES TCL: Step 17500, average number of ions outside the sphere: 0.43 TIMING: 17500 CPU: 2315.15, 0.1327/step Wall: 2341.02, 0.134237/step, 0.279661 hours remaining, 31108 kB of memory in use. ENERGY: 17500 1765.0165 1106.0609 0.0000 0.0000 -26067.3646 2773.6768 0.0000 0.0000 5231.3277 -15191.2825 296.7060 -15109.6367 -15106.6203 294.8125 3223.2107 -111.4170 56984.3996 67.6598 62.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES TCL: Step 17600, average number of ions outside the sphere: 0.62 TIMING: 17600 CPU: 2328.39, 0.1324/step Wall: 2354.37, 0.133541/step, 0.274501 hours remaining, 31108 kB of memory in use. ENERGY: 17600 1826.2119 1101.7101 0.0000 0.0000 -26031.8382 2761.3075 0.0000 0.0000 5171.5982 -15171.0105 293.3183 -15086.7462 -15094.2094 293.1217 3090.9710 -155.7479 56984.3996 -135.9871 -130.4847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES TCL: Step 17700, average number of ions outside the sphere: 1.64 TIMING: 17700 CPU: 2341.64, 0.13247/step Wall: 2367.79, 0.134148/step, 0.272022 hours remaining, 31108 kB of memory in use. ENERGY: 17700 1769.4651 1090.4327 0.0000 0.0000 -25861.6848 2663.4622 0.0000 0.0000 5163.3027 -15175.0220 292.8478 -15092.1303 -15094.5656 292.4064 3007.7022 -473.5141 56984.3996 -324.4492 -326.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17700 WRITING COORDINATES TO DCD FILE AT STEP 17700 WRITING COORDINATES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART VELOCITIES TCL: Step 17800, average number of ions outside the sphere: 1.46 TIMING: 17800 CPU: 2354.81, 0.13176/step Wall: 2381.1, 0.133158/step, 0.266316 hours remaining, 31108 kB of memory in use. ENERGY: 17800 1777.0372 1077.6850 0.0000 0.0000 -26016.4357 2822.7710 0.0000 0.0000 5172.1910 -15166.7516 293.3519 -15082.5199 -15089.6156 293.4301 3611.3809 255.4563 56984.3996 -13.6754 -7.9848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17800 WRITING COORDINATES TO DCD FILE AT STEP 17800 WRITING COORDINATES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART VELOCITIES TCL: Step 17900, average number of ions outside the sphere: 1.45 TIMING: 17900 CPU: 2368.01, 0.13195/step Wall: 2394.36, 0.132549/step, 0.261417 hours remaining, 31108 kB of memory in use. ENERGY: 17900 1814.1162 1099.0748 0.0000 0.0000 -26087.3084 2887.6204 0.0000 0.0000 5122.4925 -15164.0045 290.5332 -15080.2603 -15085.0573 292.6089 4030.3783 486.1636 56984.3996 65.7168 58.9658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17900 WRITING COORDINATES TO DCD FILE AT STEP 17900 WRITING COORDINATES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART VELOCITIES TCL: Step 18000, average number of ions outside the sphere: 1.51 TIMING: 18000 CPU: 2381.23, 0.1322/step Wall: 2407.66, 0.133027/step, 0.258664 hours remaining, 31108 kB of memory 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 1767.3643 1064.0986 0.0000 0.0000 -25831.6275 2655.3985 0.0000 0.0000 5145.3272 -15199.4389 291.8283 -15116.4914 -15119.3251 291.7602 2965.5581 -530.4560 56984.3996 -136.2993 -140.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Step 18100, average number of ions outside the sphere: 3.32 TIMING: 18100 CPU: 2394.66, 0.13436/step Wall: 2421.27, 0.136095/step, 0.260849 hours remaining, 31108 kB of memory in use. ENERGY: 18100 1779.1606 1099.9919 0.0000 0.0000 -25878.1713 2720.8578 0.0000 0.0000 5067.5968 -15210.5642 287.4196 -15128.5181 -15128.5814 291.1218 3123.6256 -177.8397 56984.3996 -374.3887 -372.1335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18100 WRITING COORDINATES TO DCD FILE AT STEP 18100 WRITING COORDINATES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART VELOCITIES TCL: Step 18200, average number of ions outside the sphere: 1.84 TIMING: 18200 CPU: 2408.07, 0.13403/step Wall: 2434.74, 0.134709/step, 0.25445 hours remaining, 31108 kB of memory in use. ENERGY: 18200 1815.7939 1117.4793 0.0000 0.0000 -26244.4893 2864.5615 0.0000 0.0000 5222.0549 -15224.5997 296.1801 -15141.8632 -15143.5763 290.9608 3424.9740 229.6222 56984.3996 42.0541 42.4136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18200 WRITING COORDINATES TO DCD FILE AT STEP 18200 WRITING COORDINATES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART VELOCITIES TCL: Step 18300, average number of ions outside the sphere: 0.0 TIMING: 18300 CPU: 2421.45, 0.13388/step Wall: 2448.31, 0.135736/step, 0.25262 hours remaining, 31108 kB of memory in use. ENERGY: 18300 1809.0614 1041.1653 0.0000 0.0000 -25949.4387 2715.6301 0.0000 0.0000 5130.6537 -15252.9282 290.9960 -15171.0035 -15169.2927 292.2735 2658.9100 -287.8302 56984.3996 12.5198 18.3451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18300 WRITING COORDINATES TO DCD FILE AT STEP 18300 WRITING COORDINATES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART VELOCITIES TCL: Step 18400, average number of ions outside the sphere: 2.0 TIMING: 18400 CPU: 2434.87, 0.13416/step Wall: 2461.87, 0.135538/step, 0.248487 hours remaining, 31108 kB of memory in use. ENERGY: 18400 1830.6507 1066.4262 0.0000 0.0000 -25997.2975 2724.2916 0.0000 0.0000 5111.8983 -15264.0307 289.9323 -15181.8179 -15182.3202 290.2694 2764.2452 -273.1964 56984.3996 -18.3506 -15.5431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES TCL: Step 18500, average number of ions outside the sphere: 2.14 TIMING: 18500 CPU: 2448.31, 0.13437/step Wall: 2475.44, 0.135728/step, 0.245065 hours remaining, 31108 kB of memory in use. ENERGY: 18500 1782.4759 1054.2653 0.0000 0.0000 -25889.7844 2616.0036 0.0000 0.0000 5147.4073 -15289.6323 291.9463 -15209.9241 -15202.0899 290.9548 2396.6212 -734.3930 56984.3996 -588.9706 -590.7454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES TCL: Step 18600, average number of ions outside the sphere: 2.41 TIMING: 18600 CPU: 2461.87, 0.135609/step Wall: 2489.1, 0.136609/step, 0.242861 hours remaining, 31108 kB of memory in use. ENERGY: 18600 1795.1869 1134.8692 0.0000 0.0000 -26171.1089 2780.8534 0.0000 0.0000 5129.7667 -15330.4327 290.9457 -15249.5751 -15245.3797 288.3006 2476.7640 -256.4028 56984.3996 -428.7189 -420.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18600 WRITING COORDINATES TO DCD FILE AT STEP 18600 WRITING COORDINATES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART VELOCITIES TCL: Step 18700, average number of ions outside the sphere: 0.86 TIMING: 18700 CPU: 2475.29, 0.13425/step Wall: 2502.61, 0.135056/step, 0.236348 hours remaining, 31108 kB of memory in use. ENERGY: 18700 1823.7906 1055.5727 0.0000 0.0000 -26140.5819 2789.9387 0.0000 0.0000 5140.8470 -15330.4328 291.5742 -15246.3582 -15253.7322 291.2981 2890.7047 -173.5254 56984.3996 -79.1906 -84.7680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18700 WRITING COORDINATES TO DCD FILE AT STEP 18700 WRITING COORDINATES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART VELOCITIES TCL: Step 18800, average number of ions outside the sphere: 0.13 TIMING: 18800 CPU: 2488.71, 0.13415/step Wall: 2516.18, 0.135772/step, 0.233829 hours remaining, 31108 kB of memory in use. ENERGY: 18800 1796.3811 1043.2423 0.0000 0.0000 -26040.2833 2825.8326 0.0000 0.0000 5059.8732 -15314.9541 286.9816 -15231.5205 -15236.5252 291.2846 3278.8957 124.1543 56984.3996 -93.2738 -88.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES TCL: Step 18900, average number of ions outside the sphere: 1.0 TIMING: 18900 CPU: 2502.13, 0.13423/step Wall: 2529.68, 0.134923/step, 0.22862 hours remaining, 31108 kB of memory in use. ENERGY: 18900 1837.2346 1052.3337 0.0000 0.0000 -26044.4753 2768.8542 0.0000 0.0000 5102.9915 -15283.0614 289.4271 -15199.1764 -15207.2893 290.0476 2953.0770 -157.2597 56984.3996 -153.5912 -157.1874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18900 WRITING COORDINATES TO DCD FILE AT STEP 18900 WRITING COORDINATES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART VELOCITIES TCL: Step 19000, average number of ions outside the sphere: 2.9 TIMING: 19000 CPU: 2515.56, 0.13433/step Wall: 2543.15, 0.134741/step, 0.224568 hours remaining, 31108 kB of memory 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 1780.6170 1049.8700 0.0000 0.0000 -26088.8238 2848.1208 0.0000 0.0000 5144.3038 -15265.9123 291.7702 -15182.6294 -15188.0868 292.5027 3647.4730 314.4913 56984.3996 -127.3612 -125.9438 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 TCL: Step 19100, average number of ions outside the sphere: 1.48 TIMING: 19100 CPU: 2528.99, 0.13427/step Wall: 2556.64, 0.134906/step, 0.221096 hours remaining, 31108 kB of memory in use. ENERGY: 19100 1842.8820 1146.1553 0.0000 0.0000 -26130.3493 2760.8333 0.0000 0.0000 5093.3303 -15287.1483 288.8792 -15203.1817 -15210.4755 291.0388 3090.7161 -229.7630 56984.3996 122.3678 123.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19100 WRITING COORDINATES TO DCD FILE AT STEP 19100 WRITING COORDINATES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART VELOCITIES TCL: Step 19200, average number of ions outside the sphere: 1.23 TIMING: 19200 CPU: 2542.43, 0.13442/step Wall: 2570.18, 0.13536/step, 0.21808 hours remaining, 31108 kB of memory in use. ENERGY: 19200 1737.7140 1113.8627 0.0000 0.0000 -26141.2821 2747.7435 0.0000 0.0000 5261.1771 -15280.7848 298.3990 -15199.9677 -15194.9630 293.3093 3462.9458 -194.7876 56984.3996 -304.1600 -308.1467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES TCL: Step 19300, average number of ions outside the sphere: 2.15 TIMING: 19300 CPU: 2555.87, 0.13432/step Wall: 2583.73, 0.135526/step, 0.214582 hours remaining, 31108 kB of memory in use. ENERGY: 19300 1787.1968 1012.9163 0.0000 0.0000 -25931.0267 2773.3613 0.0000 0.0000 5107.7536 -15249.7987 289.6972 -15164.8891 -15175.6227 293.2155 3937.1143 137.2081 56984.3996 88.7763 87.9072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19300 WRITING COORDINATES TO DCD FILE AT STEP 19300 WRITING COORDINATES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART VELOCITIES TCL: Step 19400, average number of ions outside the sphere: 3.6 TIMING: 19400 CPU: 2569.3, 0.13439/step Wall: 2597.24, 0.135084/step, 0.21013 hours remaining, 31108 kB of memory in use. ENERGY: 19400 1776.8252 1115.6740 0.0000 0.0000 -26054.7913 2792.6495 0.0000 0.0000 5129.6675 -15239.9751 290.9401 -15156.5468 -15161.7108 291.6179 3672.9994 134.4756 56984.3996 -216.3211 -215.5267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19400 WRITING COORDINATES TO DCD FILE AT STEP 19400 WRITING COORDINATES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART VELOCITIES TCL: Step 19500, average number of ions outside the sphere: 2.92 TIMING: 19500 CPU: 2582.78, 0.13472/step Wall: 2610.8, 0.135668/step, 0.20727 hours remaining, 31108 kB of memory in use. ENERGY: 19500 1773.9581 1137.3943 0.0000 0.0000 -26077.5087 2790.9442 0.0000 0.0000 5186.9983 -15188.2137 294.1917 -15105.5821 -15108.2080 291.1460 3893.0077 123.1873 56984.3996 154.2976 153.7755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES TCL: Step 19600, average number of ions outside the sphere: 3.75 TIMING: 19600 CPU: 2596.25, 0.13469/step Wall: 2624.4, 0.135993/step, 0.203989 hours remaining, 31108 kB of memory in use. ENERGY: 19600 1760.0014 1048.8418 0.0000 0.0000 -25969.9084 2807.4558 0.0000 0.0000 5180.1471 -15173.4622 293.8032 -15090.5573 -15093.4450 293.0251 4204.7548 258.9732 56984.3996 80.5869 78.6713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES TCL: Step 19700, average number of ions outside the sphere: 2.26 TIMING: 19700 CPU: 2609.68, 0.13439/step Wall: 2637.93, 0.135222/step, 0.199077 hours remaining, 31108 kB of memory in use. ENERGY: 19700 1779.9956 1107.6883 0.0000 0.0000 -25947.9673 2804.0664 0.0000 0.0000 5072.6634 -15183.5536 287.7070 -15100.2239 -15104.6049 293.2757 3788.0419 308.7338 56984.3996 213.0141 215.7219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19700 WRITING COORDINATES TO DCD FILE AT STEP 19700 WRITING COORDINATES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART VELOCITIES TCL: Step 19800, average number of ions outside the sphere: 2.6 TIMING: 19800 CPU: 2623.14, 0.13453/step Wall: 2651.51, 0.135807/step, 0.196166 hours remaining, 31108 kB of memory in use. ENERGY: 19800 1791.7251 1128.3412 0.0000 0.0000 -26033.9835 2864.3355 0.0000 0.0000 5068.4447 -15181.1370 287.4677 -15097.1710 -15104.7322 293.8783 4085.3261 584.0590 56984.3996 175.1423 176.5814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19800 WRITING COORDINATES TO DCD FILE AT STEP 19800 WRITING COORDINATES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART VELOCITIES TCL: Step 19900, average number of ions outside the sphere: 1.62 TIMING: 19900 CPU: 2636.57, 0.13437/step Wall: 2665.03, 0.135272/step, 0.191635 hours remaining, 31108 kB of memory in use. ENERGY: 19900 1784.3022 1064.3689 0.0000 0.0000 -26038.6192 2767.4459 0.0000 0.0000 5238.7123 -15183.7899 297.1248 -15101.2667 -15103.1801 294.1836 3575.8446 -31.8550 56984.3996 213.5156 205.1755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19900 WRITING COORDINATES TO DCD FILE AT STEP 19900 WRITING COORDINATES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART VELOCITIES TCL: Step 20000, average number of ions outside the sphere: 1.91 TIMING: 20000 CPU: 2650.01, 0.13431/step Wall: 2678.52, 0.134877/step, 0.187329 hours remaining, 31108 kB of memory 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 1776.9871 1075.0982 0.0000 0.0000 -25979.8296 2810.2363 0.0000 0.0000 5172.6876 -15144.8205 293.3801 -15063.0868 -15062.8559 293.4197 3809.4154 269.0251 56984.3996 75.5645 78.9453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES TCL: Step 20100, average number of ions outside the sphere: 1.93 TIMING: 20100 CPU: 2663.44, 0.13432/step Wall: 2692.08, 0.135562/step, 0.184515 hours remaining, 31108 kB of memory in use. ENERGY: 20100 1835.1572 1196.7224 0.0000 0.0000 -26024.6371 2753.2976 0.0000 0.0000 5117.0477 -15122.4121 290.2244 -15039.8042 -15043.1155 293.9895 2819.8377 -125.8936 56984.3996 23.5033 20.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20100 WRITING COORDINATES TO DCD FILE AT STEP 20100 WRITING COORDINATES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART VELOCITIES TCL: Step 20200, average number of ions outside the sphere: 0.74 TIMING: 20200 CPU: 2676.87, 0.1343/step Wall: 2705.63, 0.135548/step, 0.18073 hours remaining, 31108 kB of memory in use. ENERGY: 20200 1773.4415 1032.1708 0.0000 0.0000 -26029.0756 2833.5428 0.0000 0.0000 5271.5257 -15118.3948 298.9859 -15036.8193 -15036.0246 294.5422 3527.3583 361.1897 56984.3996 145.4435 144.5690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20200 WRITING COORDINATES TO DCD FILE AT STEP 20200 WRITING COORDINATES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART VELOCITIES TCL: Step 20300, average number of ions outside the sphere: 1.0 TIMING: 20300 CPU: 2690.34, 0.13476/step Wall: 2719.32, 0.136884/step, 0.17871 hours remaining, 31200 kB of memory in use. ENERGY: 20300 1826.7279 1061.1931 0.0000 0.0000 -25991.6525 2796.5277 0.0000 0.0000 5188.4610 -15118.7428 294.2747 -15035.9927 -15038.7041 296.0241 2909.5093 113.8695 56984.3996 328.8012 333.4035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20300 WRITING COORDINATES TO DCD FILE AT STEP 20300 WRITING COORDINATES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART VELOCITIES TCL: Step 20400, average number of ions outside the sphere: 1.19 TIMING: 20400 CPU: 2703.87, 0.135319/step Wall: 2733.08, 0.137599/step, 0.17582 hours remaining, 31200 kB of memory in use. ENERGY: 20400 1819.6810 1123.5545 0.0000 0.0000 -26067.4608 2820.5747 0.0000 0.0000 5203.3920 -15100.2586 295.1216 -15018.0204 -15019.1782 294.7113 3033.5367 182.5420 56984.3996 56.1782 54.0486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES TCL: Step 20500, average number of ions outside the sphere: 2.0 TIMING: 20500 CPU: 2717.35, 0.13473/step Wall: 2746.69, 0.136076/step, 0.170096 hours remaining, 31200 kB of memory in use. ENERGY: 20500 1799.1886 1069.1545 0.0000 0.0000 -25969.0224 2763.6606 0.0000 0.0000 5248.1812 -15088.8375 297.6619 -15007.6459 -15004.0642 296.3666 2868.2509 4.1456 56984.3996 282.6057 285.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES TCL: Step 20600, average number of ions outside the sphere: 0.75 TIMING: 20600 CPU: 2731.32, 0.139679/step Wall: 2760.72, 0.140312/step, 0.171492 hours remaining, 31200 kB of memory in use. ENERGY: 20600 1819.5234 1064.6803 0.0000 0.0000 -26133.4202 2938.7048 0.0000 0.0000 5206.2887 -15104.2230 295.2858 -15020.9880 -15024.9363 295.8282 3797.7849 761.7980 56984.3996 60.2585 61.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20600 WRITING COORDINATES TO DCD FILE AT STEP 20600 WRITING COORDINATES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART VELOCITIES TCL: Step 20700, average number of ions outside the sphere: 0.34 TIMING: 20700 CPU: 2744.76, 0.13449/step Wall: 2774.43, 0.13709/step, 0.163747 hours remaining, 31200 kB of memory in use. ENERGY: 20700 1766.1246 1082.9375 0.0000 0.0000 -25936.6576 2745.5875 0.0000 0.0000 5218.3637 -15123.6442 295.9707 -15041.1082 -15041.3370 295.9956 3344.4723 -66.9616 56984.3996 197.7910 196.7497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20700 WRITING COORDINATES TO DCD FILE AT STEP 20700 WRITING COORDINATES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART VELOCITIES TCL: Step 20800, average number of ions outside the sphere: 1.74 TIMING: 20800 CPU: 2758.53, 0.137699/step Wall: 2788.3, 0.138687/step, 0.161801 hours remaining, 31200 kB of memory in use. ENERGY: 20800 1805.4252 1126.7540 0.0000 0.0000 -26107.9834 2803.4929 0.0000 0.0000 5222.0526 -15150.2587 296.1799 -15066.7224 -15071.5177 295.0603 3728.2706 86.7750 56984.3996 -220.7306 -221.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES TCL: Step 20900, average number of ions outside the sphere: 1.0 TIMING: 20900 CPU: 2771.98, 0.13444/step Wall: 2801.82, 0.135226/step, 0.154007 hours remaining, 31200 kB of memory in use. ENERGY: 20900 1776.0557 1081.8907 0.0000 0.0000 -26067.3198 2836.2062 0.0000 0.0000 5214.1294 -15159.0378 295.7305 -15076.0291 -15078.6533 296.0201 4036.7263 241.9189 56984.3996 121.2736 116.8104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20900 WRITING COORDINATES TO DCD FILE AT STEP 20900 WRITING COORDINATES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART VELOCITIES TCL: Step 21000, average number of ions outside the sphere: 1.81 TIMING: 21000 CPU: 2785.42, 0.13446/step Wall: 2815.32, 0.135035/step, 0.150039 hours remaining, 31200 kB of memory 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 1809.0883 1076.2826 0.0000 0.0000 -25926.6105 2753.6042 0.0000 0.0000 5129.9740 -15157.6614 290.9575 -15074.2203 -15079.3001 292.9971 3586.6490 -63.7597 56984.3996 57.4864 52.4956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TCL: Step 21100, average number of ions outside the sphere: 1.58 TIMING: 21100 CPU: 2798.87, 0.13448/step Wall: 2828.85, 0.135286/step, 0.14656 hours remaining, 31200 kB of memory in use. ENERGY: 21100 1758.3936 1087.3996 0.0000 0.0000 -25865.0478 2708.3237 0.0000 0.0000 5158.4650 -15152.4659 292.5734 -15070.4202 -15070.7912 292.1495 3256.3277 -283.8646 56984.3996 -273.1095 -272.2734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21100 WRITING COORDINATES TO DCD FILE AT STEP 21100 WRITING COORDINATES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART VELOCITIES TCL: Step 21200, average number of ions outside the sphere: 0.97 TIMING: 21200 CPU: 2812.31, 0.13434/step Wall: 2842.41, 0.135582/step, 0.143114 hours remaining, 31200 kB of memory in use. ENERGY: 21200 1803.9289 1076.2950 0.0000 0.0000 -26069.6493 2822.6795 0.0000 0.0000 5215.2114 -15151.5346 295.7919 -15068.2335 -15073.6024 292.6406 3715.3447 172.0279 56984.3996 -209.3634 -216.3865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES TCL: Step 21300, average number of ions outside the sphere: 0.0 TIMING: 21300 CPU: 2825.74, 0.13431/step Wall: 2855.94, 0.135277/step, 0.139035 hours remaining, 31200 kB of memory in use. ENERGY: 21300 1785.3285 1135.6726 0.0000 0.0000 -25956.1632 2690.3123 0.0000 0.0000 5208.8865 -15135.9633 295.4332 -15054.2006 -15053.8768 295.5265 3041.2408 -370.5138 56984.3996 -101.7122 -106.9738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21300 WRITING COORDINATES TO DCD FILE AT STEP 21300 WRITING COORDINATES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART VELOCITIES TCL: Step 21400, average number of ions outside the sphere: 0.73 TIMING: 21400 CPU: 2839.2, 0.13459/step Wall: 2869.51, 0.135722/step, 0.135722 hours remaining, 31200 kB of memory in use. ENERGY: 21400 1763.5204 1078.9494 0.0000 0.0000 -25812.1201 2641.1910 0.0000 0.0000 5194.4651 -15133.9943 294.6152 -15051.2940 -15055.3190 292.0995 2934.6063 -540.4567 56984.3996 -368.4365 -370.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21400 WRITING COORDINATES TO DCD FILE AT STEP 21400 WRITING COORDINATES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART VELOCITIES TCL: Step 21500, average number of ions outside the sphere: 1.28 TIMING: 21500 CPU: 2852.67, 0.13478/step Wall: 2883.3, 0.137913/step, 0.134082 hours remaining, 31200 kB of memory in use. ENERGY: 21500 1772.7911 1114.9975 0.0000 0.0000 -25924.4017 2675.8791 0.0000 0.0000 5196.4322 -15164.3019 294.7268 -15080.6668 -15088.3008 292.9113 2932.9295 -460.0940 56984.3996 -522.3176 -521.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES TCL: Step 21600, average number of ions outside the sphere: 1.38 TIMING: 21600 CPU: 2866.19, 0.135169/step Wall: 2896.94, 0.136403/step, 0.128825 hours remaining, 31200 kB of memory in use. ENERGY: 21600 1765.7518 1092.6896 0.0000 0.0000 -25940.4028 2706.2261 0.0000 0.0000 5217.8136 -15157.9218 295.9395 -15075.3466 -15078.2888 295.1617 3316.1282 -286.4132 56984.3996 -246.7028 -249.2105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES TCL: Step 21700, average number of ions outside the sphere: 0.77 TIMING: 21700 CPU: 2879.65, 0.13457/step Wall: 2910.47, 0.135274/step, 0.124001 hours remaining, 31200 kB of memory in use. ENERGY: 21700 1793.3145 1076.2821 0.0000 0.0000 -25983.2142 2744.1592 0.0000 0.0000 5216.6696 -15152.7888 295.8746 -15071.0359 -15070.0787 295.2817 3523.3738 -140.1639 56984.3996 -320.2604 -316.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21700 WRITING COORDINATES TO DCD FILE AT STEP 21700 WRITING COORDINATES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART VELOCITIES TCL: Step 21800, average number of ions outside the sphere: 0.0 TIMING: 21800 CPU: 2893.12, 0.1347/step Wall: 2924.05, 0.135808/step, 0.120718 hours remaining, 31200 kB of memory in use. ENERGY: 21800 1793.0528 1117.5056 0.0000 0.0000 -25901.7561 2728.9503 0.0000 0.0000 5132.6855 -15129.5619 291.1113 -15047.4061 -15048.4688 292.5914 2917.4370 -184.0105 56984.3996 5.2255 7.3010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21800 WRITING COORDINATES TO DCD FILE AT STEP 21800 WRITING COORDINATES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART VELOCITIES TCL: Step 21900, average number of ions outside the sphere: 1.0 TIMING: 21900 CPU: 2906.58, 0.1346/step Wall: 2937.6, 0.135505/step, 0.116685 hours remaining, 31200 kB of memory in use. ENERGY: 21900 1776.6442 1113.1014 0.0000 0.0000 -25880.2900 2687.1443 0.0000 0.0000 5178.4203 -15124.9798 293.7052 -15043.6197 -15043.2998 293.1102 2538.0866 -346.0400 56984.3996 -293.0415 -294.8926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21900 WRITING COORDINATES TO DCD FILE AT STEP 21900 WRITING COORDINATES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART VELOCITIES TCL: Step 22000, average number of ions outside the sphere: 0.78 TIMING: 22000 CPU: 2920.07, 0.134919/step Wall: 2951.41, 0.138111/step, 0.115092 hours remaining, 31200 kB of memory 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 1793.2537 1129.5741 0.0000 0.0000 -25982.3282 2715.8527 0.0000 0.0000 5200.1381 -15143.5096 294.9370 -15061.5291 -15062.4134 295.3875 2372.0489 -288.2739 56984.3996 -274.5578 -268.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES TCL: Step 22100, average number of ions outside the sphere: 1.0 TIMING: 22100 CPU: 2933.51, 0.13439/step Wall: 2964.98, 0.135722/step, 0.109332 hours remaining, 31200 kB of memory in use. ENERGY: 22100 1758.7689 1112.4343 0.0000 0.0000 -25908.1204 2717.9932 0.0000 0.0000 5179.3164 -15139.6076 293.7561 -15059.5631 -15054.2299 293.8904 2648.3774 -162.4520 56984.3996 -173.1686 -172.8957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22100 WRITING COORDINATES TO DCD FILE AT STEP 22100 WRITING COORDINATES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART VELOCITIES TCL: Step 22200, average number of ions outside the sphere: 2.09 TIMING: 22200 CPU: 2946.95, 0.13446/step Wall: 2978.55, 0.135622/step, 0.105484 hours remaining, 31200 kB of memory in use. ENERGY: 22200 1832.4642 1110.9898 0.0000 0.0000 -26063.5793 2842.2024 0.0000 0.0000 5152.2550 -15125.6679 292.2212 -15043.3730 -15046.1976 293.0452 2952.3044 302.1599 56984.3996 -111.9556 -104.6867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22200 WRITING COORDINATES TO DCD FILE AT STEP 22200 WRITING COORDINATES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART VELOCITIES TCL: Step 22300, average number of ions outside the sphere: 2.69 TIMING: 22300 CPU: 2960.4, 0.13448/step Wall: 2992.04, 0.13496/step, 0.10122 hours remaining, 31200 kB of memory in use. ENERGY: 22300 1806.0619 1087.3807 0.0000 0.0000 -25939.2083 2735.1584 0.0000 0.0000 5196.7753 -15113.8320 294.7463 -15032.4858 -15030.8374 294.4691 2730.0041 -94.2445 56984.3996 40.0577 43.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22300 WRITING COORDINATES TO DCD FILE AT STEP 22300 WRITING COORDINATES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART VELOCITIES TCL: Step 22400, average number of ions outside the sphere: 1.22 TIMING: 22400 CPU: 2973.85, 0.13447/step Wall: 3005.61, 0.135711/step, 0.0980132 hours remaining, 31200 kB of memory in use. ENERGY: 22400 1831.9455 1116.9685 0.0000 0.0000 -26105.7326 2761.1361 0.0000 0.0000 5264.7094 -15130.9731 298.5993 -15048.1902 -15051.4353 295.9810 2972.3278 -131.7416 56984.3996 138.7945 133.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES TCL: Step 22500, average number of ions outside the sphere: 1.13 TIMING: 22500 CPU: 2987.31, 0.13458/step Wall: 3019.2, 0.135915/step, 0.0943853 hours remaining, 31200 kB of memory in use. ENERGY: 22500 1862.1030 1130.5291 0.0000 0.0000 -26014.1842 2690.9426 0.0000 0.0000 5198.7679 -15131.8416 294.8593 -15048.5100 -15054.3913 295.4514 2398.8607 -362.3642 56984.3996 -13.6747 -17.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES TCL: Step 22600, average number of ions outside the sphere: 0.96 TIMING: 22600 CPU: 3000.75, 0.13445/step Wall: 3032.8, 0.135957/step, 0.0906378 hours remaining, 31200 kB of memory in use. ENERGY: 22600 1800.5668 1023.1692 0.0000 0.0000 -26095.2954 2915.5272 0.0000 0.0000 5205.6037 -15150.4285 295.2470 -15066.8265 -15073.0710 295.4837 3636.6689 747.9461 56984.3996 428.2077 435.6057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22600 WRITING COORDINATES TO DCD FILE AT STEP 22600 WRITING COORDINATES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART VELOCITIES TCL: Step 22700, average number of ions outside the sphere: 0.41 TIMING: 22700 CPU: 3014.2, 0.13443/step Wall: 3046.33, 0.135304/step, 0.0864442 hours remaining, 31200 kB of memory in use. ENERGY: 22700 1814.2453 1092.8910 0.0000 0.0000 -26017.5504 2799.7410 0.0000 0.0000 5134.6143 -15176.0589 291.2207 -15094.2618 -15094.8207 295.8527 3184.9058 204.6513 56984.3996 203.4545 203.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22700 WRITING COORDINATES TO DCD FILE AT STEP 22700 WRITING COORDINATES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART VELOCITIES TCL: Step 22800, average number of ions outside the sphere: 0.0 TIMING: 22800 CPU: 3027.62, 0.13427/step Wall: 3059.83, 0.134949/step, 0.0824691 hours remaining, 31200 kB of memory in use. ENERGY: 22800 1802.0254 1109.4098 0.0000 0.0000 -26026.2298 2762.6498 0.0000 0.0000 5210.1778 -15141.9670 295.5064 -15060.0682 -15061.4625 293.8740 2953.4173 -24.7572 56984.3996 179.4975 178.8036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES TCL: Step 22900, average number of ions outside the sphere: 1.94 TIMING: 22900 CPU: 3041.07, 0.13451/step Wall: 3073.45, 0.136222/step, 0.0794631 hours remaining, 31200 kB of memory in use. ENERGY: 22900 1789.2737 1044.4832 0.0000 0.0000 -25884.2683 2740.2930 0.0000 0.0000 5149.7159 -15160.5026 292.0772 -15078.2333 -15082.3156 293.5083 2820.7314 -12.3814 56984.3996 -140.9522 -139.0264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22900 WRITING COORDINATES TO DCD FILE AT STEP 22900 WRITING COORDINATES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART VELOCITIES TCL: Step 23000, average number of ions outside the sphere: 1.0 TIMING: 23000 CPU: 3054.68, 0.136039/step Wall: 3087.21, 0.137586/step, 0.0764364 hours remaining, 31200 kB of memory 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 1801.5277 1087.0569 0.0000 0.0000 -25896.8172 2750.3771 0.0000 0.0000 5089.4928 -15168.3626 288.6615 -15086.3665 -15089.2916 293.4010 2558.8506 -7.4923 56984.3996 -76.9084 -73.0507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES TCL: Step 23100, average number of ions outside the sphere: 1.63 TIMING: 23100 CPU: 3068.13, 0.13448/step Wall: 3100.7, 0.134967/step, 0.0712324 hours remaining, 31200 kB of memory in use. ENERGY: 23100 1760.4395 1131.8666 0.0000 0.0000 -26007.9845 2721.9022 0.0000 0.0000 5186.6619 -15207.1143 294.1727 -15127.5807 -15121.4797 292.2044 2500.6903 -283.0129 56984.3996 -265.0829 -267.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23100 WRITING COORDINATES TO DCD FILE AT STEP 23100 WRITING COORDINATES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART VELOCITIES TCL: Step 23200, average number of ions outside the sphere: 2.36 TIMING: 23200 CPU: 3081.64, 0.135099/step Wall: 3114.34, 0.136423/step, 0.0682115 hours remaining, 31200 kB of memory in use. ENERGY: 23200 1748.3062 1041.3129 0.0000 0.0000 -25997.2861 2785.2095 0.0000 0.0000 5190.2847 -15232.1727 294.3781 -15152.3820 -15147.8952 290.9473 3161.1485 115.5271 56984.3996 -41.4267 -41.4415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES TCL: Step 23300, average number of ions outside the sphere: 1.48 TIMING: 23300 CPU: 3095.06, 0.13425/step Wall: 3127.84, 0.134932/step, 0.0637181 hours remaining, 31200 kB of memory in use. ENERGY: 23300 1816.0333 1050.7674 0.0000 0.0000 -25964.9631 2773.7865 0.0000 0.0000 5097.0046 -15227.3713 289.0876 -15145.3623 -15149.4825 291.1570 2933.6900 112.2196 56984.3996 181.1384 181.2973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23300 WRITING COORDINATES TO DCD FILE AT STEP 23300 WRITING COORDINATES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART VELOCITIES TCL: Step 23400, average number of ions outside the sphere: 0.94 TIMING: 23400 CPU: 3108.39, 0.13327/step Wall: 3141.27, 0.134268/step, 0.0596748 hours remaining, 31200 kB of memory in use. ENERGY: 23400 1754.2469 1073.0220 0.0000 0.0000 -25982.4986 2777.3265 0.0000 0.0000 5150.5929 -15227.3103 292.1269 -15146.6079 -15146.2528 291.1131 3154.5613 130.2398 56984.3996 71.5493 66.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23400 WRITING COORDINATES TO DCD FILE AT STEP 23400 WRITING COORDINATES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART VELOCITIES TCL: Step 23500, average number of ions outside the sphere: 1.0 TIMING: 23500 CPU: 3121.69, 0.13305/step Wall: 3154.68, 0.134156/step, 0.0558982 hours remaining, 31200 kB of memory in use. ENERGY: 23500 1762.7596 1078.2163 0.0000 0.0000 -26126.7720 2859.7579 0.0000 0.0000 5183.6774 -15242.3607 294.0034 -15160.8953 -15162.0650 291.6541 3272.5129 375.3585 56984.3996 226.0590 225.8202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES TCL: Step 23600, average number of ions outside the sphere: 0.18 TIMING: 23600 CPU: 3135, 0.13303/step Wall: 3168.05, 0.133684/step, 0.0519883 hours remaining, 31200 kB of memory in use. ENERGY: 23600 1794.5902 1065.9169 0.0000 0.0000 -25942.6855 2712.1244 0.0000 0.0000 5115.8111 -15254.2429 290.1542 -15172.5115 -15174.2076 291.9560 2659.9929 -350.4274 56984.3996 104.0391 102.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES TCL: Step 23700, average number of ions outside the sphere: 0.34 TIMING: 23700 CPU: 3148.29, 0.13294/step Wall: 3181.48, 0.134284/step, 0.0484916 hours remaining, 31200 kB of memory in use. ENERGY: 23700 1751.1639 1011.0833 0.0000 0.0000 -25947.7250 2770.5158 0.0000 0.0000 5176.5826 -15238.3794 293.6010 -15157.6761 -15155.7327 291.3221 3352.5645 0.9719 56984.3996 47.7446 47.8769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23700 WRITING COORDINATES TO DCD FILE AT STEP 23700 WRITING COORDINATES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART VELOCITIES TCL: Step 23800, average number of ions outside the sphere: 1.84 TIMING: 23800 CPU: 3161.63, 0.13339/step Wall: 3194.87, 0.133918/step, 0.0446394 hours remaining, 31200 kB of memory in use. ENERGY: 23800 1772.2037 1087.8379 0.0000 0.0000 -25935.8577 2758.9473 0.0000 0.0000 5089.4437 -15227.4251 288.6587 -15145.5594 -15148.8479 289.9939 3105.3333 -31.9218 56984.3996 -130.8916 -129.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23800 WRITING COORDINATES TO DCD FILE AT STEP 23800 WRITING COORDINATES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART VELOCITIES TCL: Step 23900, average number of ions outside the sphere: 1.33 TIMING: 23900 CPU: 3175.05, 0.13419/step Wall: 3208.44, 0.135678/step, 0.0414572 hours remaining, 31200 kB of memory in use. ENERGY: 23900 1781.5805 1090.8002 0.0000 0.0000 -25943.2411 2693.4412 0.0000 0.0000 5140.2949 -15237.1242 291.5429 -15155.2419 -15158.0150 291.4111 2846.9833 -314.5963 56984.3996 -59.7058 -64.1307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23900 WRITING COORDINATES TO DCD FILE AT STEP 23900 WRITING COORDINATES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART VELOCITIES TCL: Step 24000, average number of ions outside the sphere: 1.51 TIMING: 24000 CPU: 3188.38, 0.13332/step Wall: 3221.89, 0.134548/step, 0.0373745 hours remaining, 31200 kB of memory 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 1757.2584 1081.9079 0.0000 0.0000 -25906.1573 2698.4911 0.0000 0.0000 5132.4875 -15236.0124 291.1001 -15154.5187 -15155.1906 291.1360 2748.3798 -353.3151 56984.3996 -270.6151 -270.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TCL: Step 24100, average number of ions outside the sphere: 0.19 TIMING: 24100 CPU: 3201.87, 0.134929/step Wall: 3235.44, 0.135473/step, 0.0338681 hours remaining, 31200 kB of memory in use. ENERGY: 24100 1790.6570 1064.3374 0.0000 0.0000 -25954.8354 2724.4072 0.0000 0.0000 5116.8805 -15258.5533 290.2149 -15176.4418 -15179.3973 291.5235 2757.1638 -258.8737 56984.3996 -388.6108 -387.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24100 WRITING COORDINATES TO DCD FILE AT STEP 24100 WRITING COORDINATES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART VELOCITIES TCL: Step 24200, average number of ions outside the sphere: 0.0 TIMING: 24200 CPU: 3215.19, 0.13315/step Wall: 3248.87, 0.134268/step, 0.0298373 hours remaining, 31200 kB of memory in use. ENERGY: 24200 1779.0069 1080.7497 0.0000 0.0000 -25935.8612 2706.5234 0.0000 0.0000 5132.5174 -15237.0638 291.1017 -15155.9702 -15155.1576 291.1971 2618.4096 -302.6928 56984.3996 -79.9968 -79.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24200 WRITING COORDINATES TO DCD FILE AT STEP 24200 WRITING COORDINATES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART VELOCITIES TCL: Step 24300, average number of ions outside the sphere: 1.0 TIMING: 24300 CPU: 3228.55, 0.13363/step Wall: 3262.54, 0.136742/step, 0.0265887 hours remaining, 31200 kB of memory in use. ENERGY: 24300 1833.6610 1113.4735 0.0000 0.0000 -26162.9681 2853.2175 0.0000 0.0000 5129.3595 -15233.2567 290.9226 -15150.0180 -15156.5855 292.9267 3074.3258 245.8094 56984.3996 -47.5707 -51.8487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24300 WRITING COORDINATES TO DCD FILE AT STEP 24300 WRITING COORDINATES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART VELOCITIES TCL: Step 24400, average number of ions outside the sphere: 1.79 TIMING: 24400 CPU: 3241.94, 0.1339/step Wall: 3276.23, 0.136912/step, 0.0228186 hours remaining, 31200 kB of memory in use. ENERGY: 24400 1798.0558 1089.0642 0.0000 0.0000 -26160.0917 2871.3863 0.0000 0.0000 5151.7135 -15249.8718 292.1905 -15167.4758 -15169.4894 292.7503 3104.8671 363.9215 56984.3996 143.2019 144.9630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES TCL: Step 24500, average number of ions outside the sphere: 1.9 TIMING: 24500 CPU: 3255.26, 0.13322/step Wall: 3289.69, 0.134576/step, 0.0186912 hours remaining, 31200 kB of memory in use. ENERGY: 24500 1819.6172 1098.7923 0.0000 0.0000 -26067.2465 2807.8473 0.0000 0.0000 5133.4116 -15207.5780 291.1525 -15125.4342 -15127.2850 292.3223 2982.4893 67.9532 56984.3996 158.4157 161.1081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES TCL: Step 24600, average number of ions outside the sphere: 1.0 TIMING: 24600 CPU: 3268.59, 0.13331/step Wall: 3303.13, 0.134373/step, 0.0149304 hours remaining, 31200 kB of memory in use. ENERGY: 24600 1842.3131 1112.0173 0.0000 0.0000 -26281.6680 2872.7138 0.0000 0.0000 5252.1052 -15202.5186 297.8844 -15119.9362 -15122.1216 293.3488 3103.3009 199.6603 56984.3996 248.3618 251.0788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24600 WRITING COORDINATES TO DCD FILE AT STEP 24600 WRITING COORDINATES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART VELOCITIES TCL: Step 24700, average number of ions outside the sphere: 1.35 TIMING: 24700 CPU: 3281.92, 0.13329/step Wall: 3316.55, 0.134271/step, 0.0111893 hours remaining, 31200 kB of memory in use. ENERGY: 24700 1782.1377 1072.9669 0.0000 0.0000 -25991.8816 2755.0617 0.0000 0.0000 5170.7893 -15210.9261 293.2724 -15128.6478 -15130.7988 293.0712 2910.2000 -155.3105 56984.3996 113.6202 110.0618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24700 WRITING COORDINATES TO DCD FILE AT STEP 24700 WRITING COORDINATES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART VELOCITIES TCL: Step 24800, average number of ions outside the sphere: 2.1 TIMING: 24800 CPU: 3295.29, 0.13368/step Wall: 3330.04, 0.134872/step, 0.00749289 hours remaining, 31200 kB of memory in use. ENERGY: 24800 1767.7065 1081.5805 0.0000 0.0000 -26068.7499 2803.7661 0.0000 0.0000 5213.1666 -15202.5302 295.6759 -15120.9185 -15120.5806 293.9252 3182.3425 75.2203 56984.3996 -97.4198 -101.3567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES TCL: Step 24900, average number of ions outside the sphere: 1.58 TIMING: 24900 CPU: 3308.64, 0.13352/step Wall: 3343.5, 0.134606/step, 0.00373904 hours remaining, 31200 kB of memory in use. ENERGY: 24900 1757.0115 1016.6022 0.0000 0.0000 -25997.9712 2788.1417 0.0000 0.0000 5214.8011 -15221.4147 295.7686 -15141.2513 -15135.9311 292.5829 3081.0848 52.1538 56984.3996 180.9271 186.2795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24900 WRITING COORDINATES TO DCD FILE AT STEP 24900 WRITING COORDINATES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART VELOCITIES TCL: Step 25000, average number of ions outside the sphere: 0.76 TIMING: 25000 CPU: 3321.95, 0.13306/step Wall: 3356.93, 0.134305/step, 0 hours remaining, 31200 kB of memory 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 1792.0893 1094.2230 0.0000 0.0000 -26112.6858 2809.3253 0.0000 0.0000 5189.3428 -15227.7055 294.3247 -15146.7171 -15144.2527 293.6604 2866.5764 50.3479 56984.3996 -40.2053 -39.2547 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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 25000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 25000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 25000 ========================================== WallClock: 3357.904053 CPUTime: 3322.041992 Memory: 31200 kB