Info: NAMD 2.6 for Linux-i686 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-iccstatic Info: Built Wed Aug 30 12:54:30 CDT 2006 by jim on kyoto.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686 1 kyoto.ks.uiuc.edu greg Info: Running on 1 processors. Info: 7368 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq04.bubble.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.waterbox40.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 3000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.6481 0 0 Info: PERIODIC CELL BASIS 2 0 38.6481 0 Info: PERIODIC CELL BASIS 3 0 0 38.6481 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.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.bubble.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.bubble.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.bubble Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.bubble.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 bubbleCenter "0.0 0.0 0.0" set tclBCScript bubble.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS 0. 15. 0.01 5. Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 295 K Info: PRESSURE CONTROL IS ATOM-BASED Info: INITIAL STRAIN RATE IS 6.47185e-06 6.47185e-06 6.47185e-06 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 32 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686.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 1163181290 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./waterbox40.pdb Info: STRUCTURE FILE ./waterbox40.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.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: 5943 ATOMS Info: 3962 BONDS Info: 1981 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 17829 DEGREES OF FREEDOM Info: 1981 HYDROGEN GROUPS Info: TOTAL MASS = 35688.5 amu Info: TOTAL CHARGE = 0 e Info: ***************************** Info: Entering startup phase 0 with 7368 kB of memory in use. Info: Entering startup phase 1 with 7368 kB of memory in use. Info: Entering startup phase 2 with 7368 kB of memory in use. Info: Entering startup phase 3 with 7368 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 1 (PERIODIC) Info: REMOVING COM VELOCITY 0.0971105 0.00929965 -0.0646766 Info: LARGEST PATCH (0) HAS 5943 ATOMS Info: CREATING 322 COMPUTE OBJECTS Info: Entering startup phase 4 with 7964 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 7964 kB of memory in use. Info: Entering startup phase 6 with 7964 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7964 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: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 8496 kB of memory in use. Info: Finished startup with 8496 kB of memory in use. TCL: step 0, bubble radius = 0.0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1786.0409 1121.7315 0.0000 0.0000 -24829.2957 2669.5660 0.0000 0.0000 5210.2755 -14041.6818 294.1197 -13960.0799 -13960.0799 294.1197 2491.7841 -436.8530 57727.7253 2491.7841 -436.8530 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: step 1, bubble radius = 0.01 TCL: step 2, bubble radius = 0.02 TCL: step 3, bubble radius = 0.03 TCL: step 4, bubble radius = 0.04 TCL: step 5, bubble radius = 0.05 TCL: step 6, bubble radius = 0.06 TCL: step 7, bubble radius = 0.07 TCL: step 8, bubble radius = 0.08 TCL: step 9, bubble radius = 0.09 TCL: step 10, bubble radius = 0.1 TCL: step 11, bubble radius = 0.11 TCL: step 12, bubble radius = 0.12 TCL: step 13, bubble radius = 0.13 TCL: step 14, bubble radius = 0.14 TCL: step 15, bubble radius = 0.15 TCL: step 16, bubble radius = 0.16 TCL: step 17, bubble radius = 0.17 TCL: step 18, bubble radius = 0.18 TCL: step 19, bubble radius = 0.19 TCL: step 20, bubble radius = 0.2 TCL: step 21, bubble radius = 0.21 TCL: step 22, bubble radius = 0.22 TCL: step 23, bubble radius = 0.23 TCL: step 24, bubble radius = 0.24 TCL: step 25, bubble radius = 0.25 TCL: step 26, bubble radius = 0.26 TCL: step 27, bubble radius = 0.27 TCL: step 28, bubble radius = 0.28 TCL: step 29, bubble radius = 0.29 TCL: step 30, bubble radius = 0.3 TCL: step 31, bubble radius = 0.31 TCL: step 32, bubble radius = 0.32 TCL: step 33, bubble radius = 0.33 TCL: step 34, bubble radius = 0.34 TCL: step 35, bubble radius = 0.35 TCL: step 36, bubble radius = 0.36 TCL: step 37, bubble radius = 0.37 TCL: step 38, bubble radius = 0.38 TCL: step 39, bubble radius = 0.39 TCL: step 40, bubble radius = 0.4 TCL: step 41, bubble radius = 0.41 TCL: step 42, bubble radius = 0.42 TCL: step 43, bubble radius = 0.43 TCL: step 44, bubble radius = 0.44 TCL: step 45, bubble radius = 0.45 TCL: step 46, bubble radius = 0.46 TCL: step 47, bubble radius = 0.47 TCL: step 48, bubble radius = 0.48 TCL: step 49, bubble radius = 0.49 TCL: step 50, bubble radius = 0.5 TCL: step 51, bubble radius = 0.51 TCL: step 52, bubble radius = 0.52 TCL: step 53, bubble radius = 0.53 TCL: step 54, bubble radius = 0.54 TCL: step 55, bubble radius = 0.55 TCL: step 56, bubble radius = 0.56 TCL: step 57, bubble radius = 0.57 TCL: step 58, bubble radius = 0.58 TCL: step 59, bubble radius = 0.59 TCL: step 60, bubble radius = 0.6 TCL: step 61, bubble radius = 0.61 TCL: step 62, bubble radius = 0.62 TCL: step 63, bubble radius = 0.63 TCL: step 64, bubble radius = 0.64 TCL: step 65, bubble radius = 0.65 TCL: step 66, bubble radius = 0.66 TCL: step 67, bubble radius = 0.67 TCL: step 68, bubble radius = 0.68 TCL: step 69, bubble radius = 0.69 TCL: step 70, bubble radius = 0.7 TCL: step 71, bubble radius = 0.71 TCL: step 72, bubble radius = 0.72 TCL: step 73, bubble radius = 0.73 TCL: step 74, bubble radius = 0.74 TCL: step 75, bubble radius = 0.75 TCL: step 76, bubble radius = 0.76 TCL: step 77, bubble radius = 0.77 TCL: step 78, bubble radius = 0.78 TCL: step 79, bubble radius = 0.79 TCL: step 80, bubble radius = 0.8 TCL: step 81, bubble radius = 0.81 TCL: step 82, bubble radius = 0.82 TCL: step 83, bubble radius = 0.83 TCL: step 84, bubble radius = 0.84 TCL: step 85, bubble radius = 0.85 TCL: step 86, bubble radius = 0.86 TCL: step 87, bubble radius = 0.87 TCL: step 88, bubble radius = 0.88 TCL: step 89, bubble radius = 0.89 TCL: step 90, bubble radius = 0.9 TCL: step 91, bubble radius = 0.91 TCL: step 92, bubble radius = 0.92 TCL: step 93, bubble radius = 0.93 TCL: step 94, bubble radius = 0.94 TCL: step 95, bubble radius = 0.95 TCL: step 96, bubble radius = 0.96 TCL: step 97, bubble radius = 0.97 TCL: step 98, bubble radius = 0.98 TCL: step 99, bubble radius = 0.99 TCL: step 100, bubble radius = 1.0 Info: Initial time: 1 CPUs 0.453528 s/step 5.24917 days/ns 27480 kB memory TIMING: 100 CPU: 46.57, 0.453/step Wall: 47.0937, 0.456521/step, 0.367753 hours remaining, 27480 kB of memory in use. ENERGY: 100 1822.4564 1133.9079 0.0000 0.0000 -25011.5095 2835.7554 0.0000 0.0000 5168.8167 -14050.5731 291.7793 -13970.7268 -13963.3478 291.6013 2412.2177 383.3379 57295.6740 -46.6543 -43.6651 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 101, bubble radius = 1.01 TCL: step 102, bubble radius = 1.02 TCL: step 103, bubble radius = 1.03 TCL: step 104, bubble radius = 1.04 TCL: step 105, bubble radius = 1.05 TCL: step 106, bubble radius = 1.06 TCL: step 107, bubble radius = 1.07 TCL: step 108, bubble radius = 1.08 TCL: step 109, bubble radius = 1.09 TCL: step 110, bubble radius = 1.1 TCL: step 111, bubble radius = 1.11 TCL: step 112, bubble radius = 1.12 TCL: step 113, bubble radius = 1.13 TCL: step 114, bubble radius = 1.14 TCL: step 115, bubble radius = 1.15 TCL: step 116, bubble radius = 1.16 TCL: step 117, bubble radius = 1.17 TCL: step 118, bubble radius = 1.18 TCL: step 119, bubble radius = 1.19 TCL: step 120, bubble radius = 1.2 TCL: step 121, bubble radius = 1.21 TCL: step 122, bubble radius = 1.22 TCL: step 123, bubble radius = 1.23 TCL: step 124, bubble radius = 1.24 TCL: step 125, bubble radius = 1.25 TCL: step 126, bubble radius = 1.26 TCL: step 127, bubble radius = 1.27 TCL: step 128, bubble radius = 1.28 TCL: step 129, bubble radius = 1.29 TCL: step 130, bubble radius = 1.3 TCL: step 131, bubble radius = 1.31 TCL: step 132, bubble radius = 1.32 TCL: step 133, bubble radius = 1.33 TCL: step 134, bubble radius = 1.34 TCL: step 135, bubble radius = 1.35 TCL: step 136, bubble radius = 1.36 TCL: step 137, bubble radius = 1.37 TCL: step 138, bubble radius = 1.38 TCL: step 139, bubble radius = 1.39 TCL: step 140, bubble radius = 1.4 TCL: step 141, bubble radius = 1.41 TCL: step 142, bubble radius = 1.42 TCL: step 143, bubble radius = 1.43 TCL: step 144, bubble radius = 1.44 TCL: step 145, bubble radius = 1.45 TCL: step 146, bubble radius = 1.46 TCL: step 147, bubble radius = 1.47 TCL: step 148, bubble radius = 1.48 TCL: step 149, bubble radius = 1.49 TCL: step 150, bubble radius = 1.5 TCL: step 151, bubble radius = 1.51 TCL: step 152, bubble radius = 1.52 TCL: step 153, bubble radius = 1.53 TCL: step 154, bubble radius = 1.54 TCL: step 155, bubble radius = 1.55 TCL: step 156, bubble radius = 1.56 TCL: step 157, bubble radius = 1.57 TCL: step 158, bubble radius = 1.58 TCL: step 159, bubble radius = 1.59 TCL: step 160, bubble radius = 1.6 TCL: step 161, bubble radius = 1.61 TCL: step 162, bubble radius = 1.62 TCL: step 163, bubble radius = 1.63 TCL: step 164, bubble radius = 1.64 TCL: step 165, bubble radius = 1.65 TCL: step 166, bubble radius = 1.66 TCL: step 167, bubble radius = 1.67 TCL: step 168, bubble radius = 1.68 TCL: step 169, bubble radius = 1.69 TCL: step 170, bubble radius = 1.7 TCL: step 171, bubble radius = 1.71 TCL: step 172, bubble radius = 1.72 TCL: step 173, bubble radius = 1.73 TCL: step 174, bubble radius = 1.74 TCL: step 175, bubble radius = 1.75 TCL: step 176, bubble radius = 1.76 TCL: step 177, bubble radius = 1.77 TCL: step 178, bubble radius = 1.78 TCL: step 179, bubble radius = 1.79 TCL: step 180, bubble radius = 1.8 TCL: step 181, bubble radius = 1.81 TCL: step 182, bubble radius = 1.82 TCL: step 183, bubble radius = 1.83 TCL: step 184, bubble radius = 1.84 TCL: step 185, bubble radius = 1.85 TCL: step 186, bubble radius = 1.86 TCL: step 187, bubble radius = 1.87 TCL: step 188, bubble radius = 1.88 TCL: step 189, bubble radius = 1.89 TCL: step 190, bubble radius = 1.9 TCL: step 191, bubble radius = 1.91 TCL: step 192, bubble radius = 1.92 TCL: step 193, bubble radius = 1.93 TCL: step 194, bubble radius = 1.94 TCL: step 195, bubble radius = 1.95 TCL: step 196, bubble radius = 1.96 TCL: step 197, bubble radius = 1.97 TCL: step 198, bubble radius = 1.98 TCL: step 199, bubble radius = 1.99 TCL: step 200, bubble radius = 2.0 Info: Initial time: 1 CPUs 0.460508 s/step 5.32996 days/ns 28728 kB memory TIMING: 200 CPU: 92.49, 0.4592/step Wall: 93.4428, 0.463491/step, 0.360493 hours remaining, 28728 kB of memory in use. ENERGY: 200 1872.5388 1029.6722 0.0000 0.0000 -25059.6634 2888.1800 0.0000 0.0000 5229.1486 -14040.1239 295.1851 -13959.0346 -13957.7403 291.3246 2583.8678 720.2506 57083.6326 -187.1753 -172.1740 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 201, bubble radius = 2.01 TCL: step 202, bubble radius = 2.02 TCL: step 203, bubble radius = 2.03 TCL: step 204, bubble radius = 2.04 TCL: step 205, bubble radius = 2.05 TCL: step 206, bubble radius = 2.06 TCL: step 207, bubble radius = 2.07 TCL: step 208, bubble radius = 2.08 TCL: step 209, bubble radius = 2.09 TCL: step 210, bubble radius = 2.1 TCL: step 211, bubble radius = 2.11 TCL: step 212, bubble radius = 2.12 TCL: step 213, bubble radius = 2.13 TCL: step 214, bubble radius = 2.14 TCL: step 215, bubble radius = 2.15 TCL: step 216, bubble radius = 2.16 TCL: step 217, bubble radius = 2.17 TCL: step 218, bubble radius = 2.18 TCL: step 219, bubble radius = 2.19 TCL: step 220, bubble radius = 2.2 TCL: step 221, bubble radius = 2.21 TCL: step 222, bubble radius = 2.22 TCL: step 223, bubble radius = 2.23 TCL: step 224, bubble radius = 2.24 TCL: step 225, bubble radius = 2.25 TCL: step 226, bubble radius = 2.26 TCL: step 227, bubble radius = 2.27 TCL: step 228, bubble radius = 2.28 TCL: step 229, bubble radius = 2.29 TCL: step 230, bubble radius = 2.3 TCL: step 231, bubble radius = 2.31 TCL: step 232, bubble radius = 2.32 TCL: step 233, bubble radius = 2.33 TCL: step 234, bubble radius = 2.34 TCL: step 235, bubble radius = 2.35 TCL: step 236, bubble radius = 2.36 TCL: step 237, bubble radius = 2.37 TCL: step 238, bubble radius = 2.38 TCL: step 239, bubble radius = 2.39 TCL: step 240, bubble radius = 2.4 TCL: step 241, bubble radius = 2.41 TCL: step 242, bubble radius = 2.42 TCL: step 243, bubble radius = 2.43 TCL: step 244, bubble radius = 2.44 TCL: step 245, bubble radius = 2.45 TCL: step 246, bubble radius = 2.46 TCL: step 247, bubble radius = 2.47 TCL: step 248, bubble radius = 2.48 TCL: step 249, bubble radius = 2.49 TCL: step 250, bubble radius = 2.5 TCL: step 251, bubble radius = 2.51 TCL: step 252, bubble radius = 2.52 TCL: step 253, bubble radius = 2.53 TCL: step 254, bubble radius = 2.54 TCL: step 255, bubble radius = 2.55 TCL: step 256, bubble radius = 2.56 TCL: step 257, bubble radius = 2.57 TCL: step 258, bubble radius = 2.58 TCL: step 259, bubble radius = 2.59 TCL: step 260, bubble radius = 2.6 TCL: step 261, bubble radius = 2.61 TCL: step 262, bubble radius = 2.62 TCL: step 263, bubble radius = 2.63 TCL: step 264, bubble radius = 2.64 TCL: step 265, bubble radius = 2.65 TCL: step 266, bubble radius = 2.66 TCL: step 267, bubble radius = 2.67 TCL: step 268, bubble radius = 2.68 TCL: step 269, bubble radius = 2.69 TCL: step 270, bubble radius = 2.7 TCL: step 271, bubble radius = 2.71 TCL: step 272, bubble radius = 2.72 TCL: step 273, bubble radius = 2.73 TCL: step 274, bubble radius = 2.74 TCL: step 275, bubble radius = 2.75 TCL: step 276, bubble radius = 2.76 TCL: step 277, bubble radius = 2.77 TCL: step 278, bubble radius = 2.78 TCL: step 279, bubble radius = 2.79 TCL: step 280, bubble radius = 2.8 TCL: step 281, bubble radius = 2.81 TCL: step 282, bubble radius = 2.82 TCL: step 283, bubble radius = 2.83 TCL: step 284, bubble radius = 2.84 TCL: step 285, bubble radius = 2.85 TCL: step 286, bubble radius = 2.86 TCL: step 287, bubble radius = 2.87 TCL: step 288, bubble radius = 2.88 TCL: step 289, bubble radius = 2.89 TCL: step 290, bubble radius = 2.9 TCL: step 291, bubble radius = 2.91 TCL: step 292, bubble radius = 2.92 TCL: step 293, bubble radius = 2.93 TCL: step 294, bubble radius = 2.94 TCL: step 295, bubble radius = 2.95 TCL: step 296, bubble radius = 2.96 TCL: step 297, bubble radius = 2.97 TCL: step 298, bubble radius = 2.98 TCL: step 299, bubble radius = 2.99 TCL: step 300, bubble radius = 3.0 Info: Initial time: 1 CPUs 0.459839 s/step 5.32221 days/ns 28820 kB memory TIMING: 300 CPU: 138.33, 0.4584/step Wall: 139.727, 0.462841/step, 0.347131 hours remaining, 28820 kB of memory in use. ENERGY: 300 1820.7850 1107.9984 0.0000 0.0000 -24956.3513 2802.1422 0.0000 0.0000 5172.9195 -14052.5062 292.0109 -13972.8761 -13965.2178 293.7953 2242.5189 309.3676 57242.5073 102.5088 116.4410 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 301, bubble radius = 3.01 TCL: step 302, bubble radius = 3.02 TCL: step 303, bubble radius = 3.03 TCL: step 304, bubble radius = 3.04 TCL: step 305, bubble radius = 3.05 TCL: step 306, bubble radius = 3.06 TCL: step 307, bubble radius = 3.07 TCL: step 308, bubble radius = 3.08 TCL: step 309, bubble radius = 3.09 TCL: step 310, bubble radius = 3.1 TCL: step 311, bubble radius = 3.11 TCL: step 312, bubble radius = 3.12 TCL: step 313, bubble radius = 3.13 TCL: step 314, bubble radius = 3.14 TCL: step 315, bubble radius = 3.15 TCL: step 316, bubble radius = 3.16 TCL: step 317, bubble radius = 3.17 TCL: step 318, bubble radius = 3.18 TCL: step 319, bubble radius = 3.19 TCL: step 320, bubble radius = 3.2 TCL: step 321, bubble radius = 3.21 TCL: step 322, bubble radius = 3.22 TCL: step 323, bubble radius = 3.23 TCL: step 324, bubble radius = 3.24 TCL: step 325, bubble radius = 3.25 TCL: step 326, bubble radius = 3.26 TCL: step 327, bubble radius = 3.27 TCL: step 328, bubble radius = 3.28 TCL: step 329, bubble radius = 3.29 TCL: step 330, bubble radius = 3.3 TCL: step 331, bubble radius = 3.31 TCL: step 332, bubble radius = 3.32 TCL: step 333, bubble radius = 3.33 TCL: step 334, bubble radius = 3.34 TCL: step 335, bubble radius = 3.35 TCL: step 336, bubble radius = 3.36 TCL: step 337, bubble radius = 3.37 TCL: step 338, bubble radius = 3.38 TCL: step 339, bubble radius = 3.39 TCL: step 340, bubble radius = 3.4 TCL: step 341, bubble radius = 3.41 TCL: step 342, bubble radius = 3.42 TCL: step 343, bubble radius = 3.43 TCL: step 344, bubble radius = 3.44 TCL: step 345, bubble radius = 3.45 TCL: step 346, bubble radius = 3.46 TCL: step 347, bubble radius = 3.47 TCL: step 348, bubble radius = 3.48 TCL: step 349, bubble radius = 3.49 TCL: step 350, bubble radius = 3.5 TCL: step 351, bubble radius = 3.51 TCL: step 352, bubble radius = 3.52 TCL: step 353, bubble radius = 3.53 TCL: step 354, bubble radius = 3.54 TCL: step 355, bubble radius = 3.55 TCL: step 356, bubble radius = 3.56 TCL: step 357, bubble radius = 3.57 TCL: step 358, bubble radius = 3.58 TCL: step 359, bubble radius = 3.59 TCL: step 360, bubble radius = 3.6 TCL: step 361, bubble radius = 3.61 TCL: step 362, bubble radius = 3.62 TCL: step 363, bubble radius = 3.63 TCL: step 364, bubble radius = 3.64 TCL: step 365, bubble radius = 3.65 TCL: step 366, bubble radius = 3.66 TCL: step 367, bubble radius = 3.67 TCL: step 368, bubble radius = 3.68 TCL: step 369, bubble radius = 3.69 TCL: step 370, bubble radius = 3.7 TCL: step 371, bubble radius = 3.71 TCL: step 372, bubble radius = 3.72 TCL: step 373, bubble radius = 3.73 TCL: step 374, bubble radius = 3.74 TCL: step 375, bubble radius = 3.75 TCL: step 376, bubble radius = 3.76 TCL: step 377, bubble radius = 3.77 TCL: step 378, bubble radius = 3.78 TCL: step 379, bubble radius = 3.79 TCL: step 380, bubble radius = 3.8 TCL: step 381, bubble radius = 3.81 TCL: step 382, bubble radius = 3.82 TCL: step 383, bubble radius = 3.83 TCL: step 384, bubble radius = 3.84 TCL: step 385, bubble radius = 3.85 TCL: step 386, bubble radius = 3.86 TCL: step 387, bubble radius = 3.87 TCL: step 388, bubble radius = 3.88 TCL: step 389, bubble radius = 3.89 TCL: step 390, bubble radius = 3.9 TCL: step 391, bubble radius = 3.91 TCL: step 392, bubble radius = 3.92 TCL: step 393, bubble radius = 3.93 TCL: step 394, bubble radius = 3.94 TCL: step 395, bubble radius = 3.95 TCL: step 396, bubble radius = 3.96 TCL: step 397, bubble radius = 3.97 TCL: step 398, bubble radius = 3.98 TCL: step 399, bubble radius = 3.99 TCL: step 400, bubble radius = 4.0 Info: Benchmark time: 1 CPUs 0.460766 s/step 5.33294 days/ns 28820 kB memory TIMING: 400 CPU: 184.23, 0.459/step Wall: 186.097, 0.463699/step, 0.334894 hours remaining, 28820 kB of memory in use. ENERGY: 400 1803.4991 1128.5175 0.0000 0.0000 -24705.4331 2640.2860 0.0000 0.0000 5164.2913 -13968.8391 291.5239 -13887.9027 -13885.6737 291.6769 2100.5513 -443.3884 57765.4132 95.6464 84.1803 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 401, bubble radius = 4.01 TCL: step 402, bubble radius = 4.02 TCL: step 403, bubble radius = 4.03 TCL: step 404, bubble radius = 4.04 TCL: step 405, bubble radius = 4.05 TCL: step 406, bubble radius = 4.06 TCL: step 407, bubble radius = 4.07 TCL: step 408, bubble radius = 4.08 TCL: step 409, bubble radius = 4.09 TCL: step 410, bubble radius = 4.1 TCL: step 411, bubble radius = 4.11 TCL: step 412, bubble radius = 4.12 TCL: step 413, bubble radius = 4.13 TCL: step 414, bubble radius = 4.14 TCL: step 415, bubble radius = 4.15 TCL: step 416, bubble radius = 4.16 TCL: step 417, bubble radius = 4.17 TCL: step 418, bubble radius = 4.18 TCL: step 419, bubble radius = 4.19 TCL: step 420, bubble radius = 4.2 TCL: step 421, bubble radius = 4.21 TCL: step 422, bubble radius = 4.22 TCL: step 423, bubble radius = 4.23 TCL: step 424, bubble radius = 4.24 TCL: step 425, bubble radius = 4.25 TCL: step 426, bubble radius = 4.26 TCL: step 427, bubble radius = 4.27 TCL: step 428, bubble radius = 4.28 TCL: step 429, bubble radius = 4.29 TCL: step 430, bubble radius = 4.3 TCL: step 431, bubble radius = 4.31 TCL: step 432, bubble radius = 4.32 TCL: step 433, bubble radius = 4.33 TCL: step 434, bubble radius = 4.34 TCL: step 435, bubble radius = 4.35 TCL: step 436, bubble radius = 4.36 TCL: step 437, bubble radius = 4.37 TCL: step 438, bubble radius = 4.38 TCL: step 439, bubble radius = 4.39 TCL: step 440, bubble radius = 4.4 TCL: step 441, bubble radius = 4.41 TCL: step 442, bubble radius = 4.42 TCL: step 443, bubble radius = 4.43 TCL: step 444, bubble radius = 4.44 TCL: step 445, bubble radius = 4.45 TCL: step 446, bubble radius = 4.46 TCL: step 447, bubble radius = 4.47 TCL: step 448, bubble radius = 4.48 TCL: step 449, bubble radius = 4.49 TCL: step 450, bubble radius = 4.5 TCL: step 451, bubble radius = 4.51 TCL: step 452, bubble radius = 4.52 TCL: step 453, bubble radius = 4.53 TCL: step 454, bubble radius = 4.54 TCL: step 455, bubble radius = 4.55 TCL: step 456, bubble radius = 4.56 TCL: step 457, bubble radius = 4.57 TCL: step 458, bubble radius = 4.58 TCL: step 459, bubble radius = 4.59 TCL: step 460, bubble radius = 4.6 TCL: step 461, bubble radius = 4.61 TCL: step 462, bubble radius = 4.62 TCL: step 463, bubble radius = 4.63 TCL: step 464, bubble radius = 4.64 TCL: step 465, bubble radius = 4.65 TCL: step 466, bubble radius = 4.66 TCL: step 467, bubble radius = 4.67 TCL: step 468, bubble radius = 4.68 TCL: step 469, bubble radius = 4.69 TCL: step 470, bubble radius = 4.7 TCL: step 471, bubble radius = 4.71 TCL: step 472, bubble radius = 4.72 TCL: step 473, bubble radius = 4.73 TCL: step 474, bubble radius = 4.74 TCL: step 475, bubble radius = 4.75 TCL: step 476, bubble radius = 4.76 TCL: step 477, bubble radius = 4.77 TCL: step 478, bubble radius = 4.78 TCL: step 479, bubble radius = 4.79 TCL: step 480, bubble radius = 4.8 TCL: step 481, bubble radius = 4.81 TCL: step 482, bubble radius = 4.82 TCL: step 483, bubble radius = 4.83 TCL: step 484, bubble radius = 4.84 TCL: step 485, bubble radius = 4.85 TCL: step 486, bubble radius = 4.86 TCL: step 487, bubble radius = 4.87 TCL: step 488, bubble radius = 4.88 TCL: step 489, bubble radius = 4.89 TCL: step 490, bubble radius = 4.9 TCL: step 491, bubble radius = 4.91 TCL: step 492, bubble radius = 4.92 TCL: step 493, bubble radius = 4.93 TCL: step 494, bubble radius = 4.94 TCL: step 495, bubble radius = 4.95 TCL: step 496, bubble radius = 4.96 TCL: step 497, bubble radius = 4.97 TCL: step 498, bubble radius = 4.98 TCL: step 499, bubble radius = 4.99 TCL: step 500, bubble radius = 5.0 Info: Benchmark time: 1 CPUs 0.459127 s/step 5.31397 days/ns 29024 kB memory TIMING: 500 CPU: 229.94, 0.4571/step Wall: 232.01, 0.459134/step, 0.318843 hours remaining, 29024 kB of memory in use. ENERGY: 500 1791.4493 1127.8992 0.0000 0.0000 -24731.5032 2714.3720 0.0000 0.0000 5241.4356 -13856.3470 295.8787 -13773.4201 -13778.7753 293.4094 2920.6010 49.4298 57689.4546 60.0749 58.8825 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 501, bubble radius = 5.01 TCL: step 502, bubble radius = 5.02 TCL: step 503, bubble radius = 5.03 TCL: step 504, bubble radius = 5.04 TCL: step 505, bubble radius = 5.05 TCL: step 506, bubble radius = 5.06 TCL: step 507, bubble radius = 5.07 TCL: step 508, bubble radius = 5.08 TCL: step 509, bubble radius = 5.09 TCL: step 510, bubble radius = 5.1 TCL: step 511, bubble radius = 5.11 TCL: step 512, bubble radius = 5.12 TCL: step 513, bubble radius = 5.13 TCL: step 514, bubble radius = 5.14 TCL: step 515, bubble radius = 5.15 TCL: step 516, bubble radius = 5.16 TCL: step 517, bubble radius = 5.17 TCL: step 518, bubble radius = 5.18 TCL: step 519, bubble radius = 5.19 TCL: step 520, bubble radius = 5.2 TCL: step 521, bubble radius = 5.21 TCL: step 522, bubble radius = 5.22 TCL: step 523, bubble radius = 5.23 TCL: step 524, bubble radius = 5.24 TCL: step 525, bubble radius = 5.25 TCL: step 526, bubble radius = 5.26 TCL: step 527, bubble radius = 5.27 TCL: step 528, bubble radius = 5.28 TCL: step 529, bubble radius = 5.29 TCL: step 530, bubble radius = 5.3 TCL: step 531, bubble radius = 5.31 TCL: step 532, bubble radius = 5.32 TCL: step 533, bubble radius = 5.33 TCL: step 534, bubble radius = 5.34 TCL: step 535, bubble radius = 5.35 TCL: step 536, bubble radius = 5.36 TCL: step 537, bubble radius = 5.37 TCL: step 538, bubble radius = 5.38 TCL: step 539, bubble radius = 5.39 TCL: step 540, bubble radius = 5.4 TCL: step 541, bubble radius = 5.41 TCL: step 542, bubble radius = 5.42 TCL: step 543, bubble radius = 5.43 TCL: step 544, bubble radius = 5.44 TCL: step 545, bubble radius = 5.45 TCL: step 546, bubble radius = 5.46 TCL: step 547, bubble radius = 5.47 TCL: step 548, bubble radius = 5.48 TCL: step 549, bubble radius = 5.49 TCL: step 550, bubble radius = 5.5 TCL: step 551, bubble radius = 5.51 TCL: step 552, bubble radius = 5.52 TCL: step 553, bubble radius = 5.53 TCL: step 554, bubble radius = 5.54 TCL: step 555, bubble radius = 5.55 TCL: step 556, bubble radius = 5.56 TCL: step 557, bubble radius = 5.57 TCL: step 558, bubble radius = 5.58 TCL: step 559, bubble radius = 5.59 TCL: step 560, bubble radius = 5.6 TCL: step 561, bubble radius = 5.61 TCL: step 562, bubble radius = 5.62 TCL: step 563, bubble radius = 5.63 TCL: step 564, bubble radius = 5.64 TCL: step 565, bubble radius = 5.65 TCL: step 566, bubble radius = 5.66 TCL: step 567, bubble radius = 5.67 TCL: step 568, bubble radius = 5.68 TCL: step 569, bubble radius = 5.69 TCL: step 570, bubble radius = 5.7 TCL: step 571, bubble radius = 5.71 TCL: step 572, bubble radius = 5.72 TCL: step 573, bubble radius = 5.73 TCL: step 574, bubble radius = 5.74 TCL: step 575, bubble radius = 5.75 TCL: step 576, bubble radius = 5.76 TCL: step 577, bubble radius = 5.77 TCL: step 578, bubble radius = 5.78 TCL: step 579, bubble radius = 5.79 TCL: step 580, bubble radius = 5.8 TCL: step 581, bubble radius = 5.81 TCL: step 582, bubble radius = 5.82 TCL: step 583, bubble radius = 5.83 TCL: step 584, bubble radius = 5.84 TCL: step 585, bubble radius = 5.85 TCL: step 586, bubble radius = 5.86 TCL: step 587, bubble radius = 5.87 TCL: step 588, bubble radius = 5.88 TCL: step 589, bubble radius = 5.89 TCL: step 590, bubble radius = 5.9 TCL: step 591, bubble radius = 5.91 TCL: step 592, bubble radius = 5.92 TCL: step 593, bubble radius = 5.93 TCL: step 594, bubble radius = 5.94 TCL: step 595, bubble radius = 5.95 TCL: step 596, bubble radius = 5.96 TCL: step 597, bubble radius = 5.97 TCL: step 598, bubble radius = 5.98 TCL: step 599, bubble radius = 5.99 TCL: step 600, bubble radius = 6.0 Info: Benchmark time: 1 CPUs 0.460164 s/step 5.32598 days/ns 29252 kB memory TIMING: 600 CPU: 275.74, 0.458/step Wall: 278.027, 0.460171/step, 0.306781 hours remaining, 29252 kB of memory in use. ENERGY: 600 1753.9141 1082.6861 0.0000 0.0000 -24550.2260 2697.5051 0.0000 0.0000 5305.8230 -13710.2977 299.5133 -13628.6845 -13630.8246 297.6217 3593.0428 255.2036 57919.8703 6.7236 4.1511 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 601, bubble radius = 6.01 TCL: step 602, bubble radius = 6.02 TCL: step 603, bubble radius = 6.03 TCL: step 604, bubble radius = 6.04 TCL: step 605, bubble radius = 6.05 TCL: step 606, bubble radius = 6.06 TCL: step 607, bubble radius = 6.07 TCL: step 608, bubble radius = 6.08 TCL: step 609, bubble radius = 6.09 TCL: step 610, bubble radius = 6.1 TCL: step 611, bubble radius = 6.11 TCL: step 612, bubble radius = 6.12 TCL: step 613, bubble radius = 6.13 TCL: step 614, bubble radius = 6.14 TCL: step 615, bubble radius = 6.15 TCL: step 616, bubble radius = 6.16 TCL: step 617, bubble radius = 6.17 TCL: step 618, bubble radius = 6.18 TCL: step 619, bubble radius = 6.19 TCL: step 620, bubble radius = 6.2 TCL: step 621, bubble radius = 6.21 TCL: step 622, bubble radius = 6.22 TCL: step 623, bubble radius = 6.23 TCL: step 624, bubble radius = 6.24 TCL: step 625, bubble radius = 6.25 TCL: step 626, bubble radius = 6.26 TCL: step 627, bubble radius = 6.27 TCL: step 628, bubble radius = 6.28 TCL: step 629, bubble radius = 6.29 TCL: step 630, bubble radius = 6.3 TCL: step 631, bubble radius = 6.31 TCL: step 632, bubble radius = 6.32 TCL: step 633, bubble radius = 6.33 TCL: step 634, bubble radius = 6.34 TCL: step 635, bubble radius = 6.35 TCL: step 636, bubble radius = 6.36 TCL: step 637, bubble radius = 6.37 TCL: step 638, bubble radius = 6.38 TCL: step 639, bubble radius = 6.39 TCL: step 640, bubble radius = 6.4 TCL: step 641, bubble radius = 6.41 TCL: step 642, bubble radius = 6.42 TCL: step 643, bubble radius = 6.43 TCL: step 644, bubble radius = 6.44 TCL: step 645, bubble radius = 6.45 TCL: step 646, bubble radius = 6.46 TCL: step 647, bubble radius = 6.47 TCL: step 648, bubble radius = 6.48 TCL: step 649, bubble radius = 6.49 TCL: step 650, bubble radius = 6.5 TCL: step 651, bubble radius = 6.51 TCL: step 652, bubble radius = 6.52 TCL: step 653, bubble radius = 6.53 TCL: step 654, bubble radius = 6.54 TCL: step 655, bubble radius = 6.55 TCL: step 656, bubble radius = 6.56 TCL: step 657, bubble radius = 6.57 TCL: step 658, bubble radius = 6.58 TCL: step 659, bubble radius = 6.59 TCL: step 660, bubble radius = 6.6 TCL: step 661, bubble radius = 6.61 TCL: step 662, bubble radius = 6.62 TCL: step 663, bubble radius = 6.63 TCL: step 664, bubble radius = 6.64 TCL: step 665, bubble radius = 6.65 TCL: step 666, bubble radius = 6.66 TCL: step 667, bubble radius = 6.67 TCL: step 668, bubble radius = 6.68 TCL: step 669, bubble radius = 6.69 TCL: step 670, bubble radius = 6.7 TCL: step 671, bubble radius = 6.71 TCL: step 672, bubble radius = 6.72 TCL: step 673, bubble radius = 6.73 TCL: step 674, bubble radius = 6.74 TCL: step 675, bubble radius = 6.75 TCL: step 676, bubble radius = 6.76 TCL: step 677, bubble radius = 6.77 TCL: step 678, bubble radius = 6.78 TCL: step 679, bubble radius = 6.79 TCL: step 680, bubble radius = 6.8 TCL: step 681, bubble radius = 6.81 TCL: step 682, bubble radius = 6.82 TCL: step 683, bubble radius = 6.83 TCL: step 684, bubble radius = 6.84 TCL: step 685, bubble radius = 6.85 TCL: step 686, bubble radius = 6.86 TCL: step 687, bubble radius = 6.87 TCL: step 688, bubble radius = 6.88 TCL: step 689, bubble radius = 6.89 TCL: step 690, bubble radius = 6.9 TCL: step 691, bubble radius = 6.91 TCL: step 692, bubble radius = 6.92 TCL: step 693, bubble radius = 6.93 TCL: step 694, bubble radius = 6.94 TCL: step 695, bubble radius = 6.95 TCL: step 696, bubble radius = 6.96 TCL: step 697, bubble radius = 6.97 TCL: step 698, bubble radius = 6.98 TCL: step 699, bubble radius = 6.99 TCL: step 700, bubble radius = 7.0 TIMING: 700 CPU: 321.48, 0.4574/step Wall: 324.004, 0.45977/step, 0.293742 hours remaining, 29264 kB of memory in use. ENERGY: 700 1733.6606 1080.8742 0.0000 0.0000 -24326.9917 2593.6248 0.0000 0.0000 5324.9885 -13593.8436 300.5952 -13510.7857 -13519.2703 301.8250 3627.2658 -47.9863 58397.9971 74.7059 61.7372 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 701, bubble radius = 7.01 TCL: step 702, bubble radius = 7.02 TCL: step 703, bubble radius = 7.03 TCL: step 704, bubble radius = 7.04 TCL: step 705, bubble radius = 7.05 TCL: step 706, bubble radius = 7.06 TCL: step 707, bubble radius = 7.07 TCL: step 708, bubble radius = 7.08 TCL: step 709, bubble radius = 7.09 TCL: step 710, bubble radius = 7.1 TCL: step 711, bubble radius = 7.11 TCL: step 712, bubble radius = 7.12 TCL: step 713, bubble radius = 7.13 TCL: step 714, bubble radius = 7.14 TCL: step 715, bubble radius = 7.15 TCL: step 716, bubble radius = 7.16 TCL: step 717, bubble radius = 7.17 TCL: step 718, bubble radius = 7.18 TCL: step 719, bubble radius = 7.19 TCL: step 720, bubble radius = 7.2 TCL: step 721, bubble radius = 7.21 TCL: step 722, bubble radius = 7.22 TCL: step 723, bubble radius = 7.23 TCL: step 724, bubble radius = 7.24 TCL: step 725, bubble radius = 7.25 TCL: step 726, bubble radius = 7.26 TCL: step 727, bubble radius = 7.27 TCL: step 728, bubble radius = 7.28 TCL: step 729, bubble radius = 7.29 TCL: step 730, bubble radius = 7.3 TCL: step 731, bubble radius = 7.31 TCL: step 732, bubble radius = 7.32 TCL: step 733, bubble radius = 7.33 TCL: step 734, bubble radius = 7.34 TCL: step 735, bubble radius = 7.35 TCL: step 736, bubble radius = 7.36 TCL: step 737, bubble radius = 7.37 TCL: step 738, bubble radius = 7.38 TCL: step 739, bubble radius = 7.39 TCL: step 740, bubble radius = 7.4 TCL: step 741, bubble radius = 7.41 TCL: step 742, bubble radius = 7.42 TCL: step 743, bubble radius = 7.43 TCL: step 744, bubble radius = 7.44 TCL: step 745, bubble radius = 7.45 TCL: step 746, bubble radius = 7.46 TCL: step 747, bubble radius = 7.47 TCL: step 748, bubble radius = 7.48 TCL: step 749, bubble radius = 7.49 TCL: step 750, bubble radius = 7.5 TCL: step 751, bubble radius = 7.51 TCL: step 752, bubble radius = 7.52 TCL: step 753, bubble radius = 7.53 TCL: step 754, bubble radius = 7.54 TCL: step 755, bubble radius = 7.55 TCL: step 756, bubble radius = 7.56 TCL: step 757, bubble radius = 7.57 TCL: step 758, bubble radius = 7.58 TCL: step 759, bubble radius = 7.59 TCL: step 760, bubble radius = 7.6 TCL: step 761, bubble radius = 7.61 TCL: step 762, bubble radius = 7.62 TCL: step 763, bubble radius = 7.63 TCL: step 764, bubble radius = 7.64 TCL: step 765, bubble radius = 7.65 TCL: step 766, bubble radius = 7.66 TCL: step 767, bubble radius = 7.67 TCL: step 768, bubble radius = 7.68 TCL: step 769, bubble radius = 7.69 TCL: step 770, bubble radius = 7.7 TCL: step 771, bubble radius = 7.71 TCL: step 772, bubble radius = 7.72 TCL: step 773, bubble radius = 7.73 TCL: step 774, bubble radius = 7.74 TCL: step 775, bubble radius = 7.75 TCL: step 776, bubble radius = 7.76 TCL: step 777, bubble radius = 7.77 TCL: step 778, bubble radius = 7.78 TCL: step 779, bubble radius = 7.79 TCL: step 780, bubble radius = 7.8 TCL: step 781, bubble radius = 7.81 TCL: step 782, bubble radius = 7.82 TCL: step 783, bubble radius = 7.83 TCL: step 784, bubble radius = 7.84 TCL: step 785, bubble radius = 7.85 TCL: step 786, bubble radius = 7.86 TCL: step 787, bubble radius = 7.87 TCL: step 788, bubble radius = 7.88 TCL: step 789, bubble radius = 7.89 TCL: step 790, bubble radius = 7.9 TCL: step 791, bubble radius = 7.91 TCL: step 792, bubble radius = 7.92 TCL: step 793, bubble radius = 7.93 TCL: step 794, bubble radius = 7.94 TCL: step 795, bubble radius = 7.95 TCL: step 796, bubble radius = 7.96 TCL: step 797, bubble radius = 7.97 TCL: step 798, bubble radius = 7.98 TCL: step 799, bubble radius = 7.99 TCL: step 800, bubble radius = 8.0 TIMING: 800 CPU: 367.23, 0.4575/step Wall: 370.075, 0.460711/step, 0.281546 hours remaining, 29392 kB of memory in use. ENERGY: 800 1767.8383 1084.9270 0.0000 0.0000 -24277.2616 2588.2126 0.0000 0.0000 5506.8518 -13329.4319 310.8614 -13247.4146 -13252.0490 309.4253 3090.4750 27.2226 59030.5762 220.9237 215.9604 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 801, bubble radius = 8.01 TCL: step 802, bubble radius = 8.02 TCL: step 803, bubble radius = 8.03 TCL: step 804, bubble radius = 8.04 TCL: step 805, bubble radius = 8.05 TCL: step 806, bubble radius = 8.06 TCL: step 807, bubble radius = 8.07 TCL: step 808, bubble radius = 8.08 TCL: step 809, bubble radius = 8.09 TCL: step 810, bubble radius = 8.1 TCL: step 811, bubble radius = 8.11 TCL: step 812, bubble radius = 8.12 TCL: step 813, bubble radius = 8.13 TCL: step 814, bubble radius = 8.14 TCL: step 815, bubble radius = 8.15 TCL: step 816, bubble radius = 8.16 TCL: step 817, bubble radius = 8.17 TCL: step 818, bubble radius = 8.18 TCL: step 819, bubble radius = 8.19 TCL: step 820, bubble radius = 8.2 TCL: step 821, bubble radius = 8.21 TCL: step 822, bubble radius = 8.22 TCL: step 823, bubble radius = 8.23 TCL: step 824, bubble radius = 8.24 TCL: step 825, bubble radius = 8.25 TCL: step 826, bubble radius = 8.26 TCL: step 827, bubble radius = 8.27 TCL: step 828, bubble radius = 8.28 TCL: step 829, bubble radius = 8.29 TCL: step 830, bubble radius = 8.3 TCL: step 831, bubble radius = 8.31 TCL: step 832, bubble radius = 8.32 TCL: step 833, bubble radius = 8.33 TCL: step 834, bubble radius = 8.34 TCL: step 835, bubble radius = 8.35 TCL: step 836, bubble radius = 8.36 TCL: step 837, bubble radius = 8.37 TCL: step 838, bubble radius = 8.38 TCL: step 839, bubble radius = 8.39 TCL: step 840, bubble radius = 8.4 TCL: step 841, bubble radius = 8.41 TCL: step 842, bubble radius = 8.42 TCL: step 843, bubble radius = 8.43 TCL: step 844, bubble radius = 8.44 TCL: step 845, bubble radius = 8.45 TCL: step 846, bubble radius = 8.46 TCL: step 847, bubble radius = 8.47 TCL: step 848, bubble radius = 8.48 TCL: step 849, bubble radius = 8.49 TCL: step 850, bubble radius = 8.5 TCL: step 851, bubble radius = 8.51 TCL: step 852, bubble radius = 8.52 TCL: step 853, bubble radius = 8.53 TCL: step 854, bubble radius = 8.54 TCL: step 855, bubble radius = 8.55 TCL: step 856, bubble radius = 8.56 TCL: step 857, bubble radius = 8.57 TCL: step 858, bubble radius = 8.58 TCL: step 859, bubble radius = 8.59 TCL: step 860, bubble radius = 8.6 TCL: step 861, bubble radius = 8.61 TCL: step 862, bubble radius = 8.62 TCL: step 863, bubble radius = 8.63 TCL: step 864, bubble radius = 8.64 TCL: step 865, bubble radius = 8.65 TCL: step 866, bubble radius = 8.66 TCL: step 867, bubble radius = 8.67 TCL: step 868, bubble radius = 8.68 TCL: step 869, bubble radius = 8.69 TCL: step 870, bubble radius = 8.7 TCL: step 871, bubble radius = 8.71 TCL: step 872, bubble radius = 8.72 TCL: step 873, bubble radius = 8.73 TCL: step 874, bubble radius = 8.74 TCL: step 875, bubble radius = 8.75 TCL: step 876, bubble radius = 8.76 TCL: step 877, bubble radius = 8.77 TCL: step 878, bubble radius = 8.78 TCL: step 879, bubble radius = 8.79 TCL: step 880, bubble radius = 8.8 TCL: step 881, bubble radius = 8.81 TCL: step 882, bubble radius = 8.82 TCL: step 883, bubble radius = 8.83 TCL: step 884, bubble radius = 8.84 TCL: step 885, bubble radius = 8.85 TCL: step 886, bubble radius = 8.86 TCL: step 887, bubble radius = 8.87 TCL: step 888, bubble radius = 8.88 TCL: step 889, bubble radius = 8.89 TCL: step 890, bubble radius = 8.9 TCL: step 891, bubble radius = 8.91 TCL: step 892, bubble radius = 8.92 TCL: step 893, bubble radius = 8.93 TCL: step 894, bubble radius = 8.94 TCL: step 895, bubble radius = 8.95 TCL: step 896, bubble radius = 8.96 TCL: step 897, bubble radius = 8.97 TCL: step 898, bubble radius = 8.98 TCL: step 899, bubble radius = 8.99 TCL: step 900, bubble radius = 9.0 TIMING: 900 CPU: 413.09, 0.4586/step Wall: 416.163, 0.460879/step, 0.268846 hours remaining, 29392 kB of memory in use. ENERGY: 900 1795.0232 1077.2981 0.0000 0.0000 -24358.6748 2695.2822 0.0000 0.0000 5714.3577 -13076.7137 322.5751 -12996.1349 -12995.2994 316.7866 2837.2881 517.6812 59974.3535 134.3179 133.9493 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 901, bubble radius = 9.01 TCL: step 902, bubble radius = 9.02 TCL: step 903, bubble radius = 9.03 TCL: step 904, bubble radius = 9.04 TCL: step 905, bubble radius = 9.05 TCL: step 906, bubble radius = 9.06 TCL: step 907, bubble radius = 9.07 TCL: step 908, bubble radius = 9.08 TCL: step 909, bubble radius = 9.09 TCL: step 910, bubble radius = 9.1 TCL: step 911, bubble radius = 9.11 TCL: step 912, bubble radius = 9.12 TCL: step 913, bubble radius = 9.13 TCL: step 914, bubble radius = 9.14 TCL: step 915, bubble radius = 9.15 TCL: step 916, bubble radius = 9.16 TCL: step 917, bubble radius = 9.17 TCL: step 918, bubble radius = 9.18 TCL: step 919, bubble radius = 9.19 TCL: step 920, bubble radius = 9.2 TCL: step 921, bubble radius = 9.21 TCL: step 922, bubble radius = 9.22 TCL: step 923, bubble radius = 9.23 TCL: step 924, bubble radius = 9.24 TCL: step 925, bubble radius = 9.25 TCL: step 926, bubble radius = 9.26 TCL: step 927, bubble radius = 9.27 TCL: step 928, bubble radius = 9.28 TCL: step 929, bubble radius = 9.29 TCL: step 930, bubble radius = 9.3 TCL: step 931, bubble radius = 9.31 TCL: step 932, bubble radius = 9.32 TCL: step 933, bubble radius = 9.33 TCL: step 934, bubble radius = 9.34 TCL: step 935, bubble radius = 9.35 TCL: step 936, bubble radius = 9.36 TCL: step 937, bubble radius = 9.37 TCL: step 938, bubble radius = 9.38 TCL: step 939, bubble radius = 9.39 TCL: step 940, bubble radius = 9.4 TCL: step 941, bubble radius = 9.41 TCL: step 942, bubble radius = 9.42 TCL: step 943, bubble radius = 9.43 TCL: step 944, bubble radius = 9.44 TCL: step 945, bubble radius = 9.45 TCL: step 946, bubble radius = 9.46 TCL: step 947, bubble radius = 9.47 TCL: step 948, bubble radius = 9.48 TCL: step 949, bubble radius = 9.49 TCL: step 950, bubble radius = 9.5 TCL: step 951, bubble radius = 9.51 TCL: step 952, bubble radius = 9.52 TCL: step 953, bubble radius = 9.53 TCL: step 954, bubble radius = 9.54 TCL: step 955, bubble radius = 9.55 TCL: step 956, bubble radius = 9.56 TCL: step 957, bubble radius = 9.57 TCL: step 958, bubble radius = 9.58 TCL: step 959, bubble radius = 9.59 TCL: step 960, bubble radius = 9.6 TCL: step 961, bubble radius = 9.61 TCL: step 962, bubble radius = 9.62 TCL: step 963, bubble radius = 9.63 TCL: step 964, bubble radius = 9.64 TCL: step 965, bubble radius = 9.65 TCL: step 966, bubble radius = 9.66 TCL: step 967, bubble radius = 9.67 TCL: step 968, bubble radius = 9.68 TCL: step 969, bubble radius = 9.69 TCL: step 970, bubble radius = 9.7 TCL: step 971, bubble radius = 9.71 TCL: step 972, bubble radius = 9.72 TCL: step 973, bubble radius = 9.73 TCL: step 974, bubble radius = 9.74 TCL: step 975, bubble radius = 9.75 TCL: step 976, bubble radius = 9.76 TCL: step 977, bubble radius = 9.77 TCL: step 978, bubble radius = 9.78 TCL: step 979, bubble radius = 9.79 TCL: step 980, bubble radius = 9.8 TCL: step 981, bubble radius = 9.81 TCL: step 982, bubble radius = 9.82 TCL: step 983, bubble radius = 9.83 TCL: step 984, bubble radius = 9.84 TCL: step 985, bubble radius = 9.85 TCL: step 986, bubble radius = 9.86 TCL: step 987, bubble radius = 9.87 TCL: step 988, bubble radius = 9.88 TCL: step 989, bubble radius = 9.89 TCL: step 990, bubble radius = 9.9 TCL: step 991, bubble radius = 9.91 TCL: step 992, bubble radius = 9.92 TCL: step 993, bubble radius = 9.93 TCL: step 994, bubble radius = 9.94 TCL: step 995, bubble radius = 9.95 TCL: step 996, bubble radius = 9.96 TCL: step 997, bubble radius = 9.97 TCL: step 998, bubble radius = 9.98 TCL: step 999, bubble radius = 9.99 TCL: step 1000, bubble radius = 10.0 TIMING: 1000 CPU: 458.71, 0.4562/step Wall: 462.212, 0.460482/step, 0.255824 hours remaining, 29392 kB of memory 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 1785.0831 1047.4883 0.0000 0.0000 -23973.1630 2544.2207 0.0000 0.0000 5753.6310 -12842.7399 324.7921 -12764.3169 -12756.4936 323.7730 1834.8608 -91.9995 61616.0961 89.7760 89.0929 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 1001, bubble radius = 10.01 TCL: step 1002, bubble radius = 10.02 TCL: step 1003, bubble radius = 10.03 TCL: step 1004, bubble radius = 10.04 TCL: step 1005, bubble radius = 10.05 TCL: step 1006, bubble radius = 10.06 TCL: step 1007, bubble radius = 10.07 TCL: step 1008, bubble radius = 10.08 TCL: step 1009, bubble radius = 10.09 TCL: step 1010, bubble radius = 10.1 TCL: step 1011, bubble radius = 10.11 TCL: step 1012, bubble radius = 10.12 TCL: step 1013, bubble radius = 10.13 TCL: step 1014, bubble radius = 10.14 TCL: step 1015, bubble radius = 10.15 TCL: step 1016, bubble radius = 10.16 TCL: step 1017, bubble radius = 10.17 TCL: step 1018, bubble radius = 10.18 TCL: step 1019, bubble radius = 10.19 TCL: step 1020, bubble radius = 10.2 TCL: step 1021, bubble radius = 10.21 TCL: step 1022, bubble radius = 10.22 TCL: step 1023, bubble radius = 10.23 TCL: step 1024, bubble radius = 10.24 TCL: step 1025, bubble radius = 10.25 TCL: step 1026, bubble radius = 10.26 TCL: step 1027, bubble radius = 10.27 TCL: step 1028, bubble radius = 10.28 TCL: step 1029, bubble radius = 10.29 TCL: step 1030, bubble radius = 10.3 TCL: step 1031, bubble radius = 10.31 TCL: step 1032, bubble radius = 10.32 TCL: step 1033, bubble radius = 10.33 TCL: step 1034, bubble radius = 10.34 TCL: step 1035, bubble radius = 10.35 TCL: step 1036, bubble radius = 10.36 TCL: step 1037, bubble radius = 10.37 TCL: step 1038, bubble radius = 10.38 TCL: step 1039, bubble radius = 10.39 TCL: step 1040, bubble radius = 10.4 TCL: step 1041, bubble radius = 10.41 TCL: step 1042, bubble radius = 10.42 TCL: step 1043, bubble radius = 10.43 TCL: step 1044, bubble radius = 10.44 TCL: step 1045, bubble radius = 10.45 TCL: step 1046, bubble radius = 10.46 TCL: step 1047, bubble radius = 10.47 TCL: step 1048, bubble radius = 10.48 TCL: step 1049, bubble radius = 10.49 TCL: step 1050, bubble radius = 10.5 TCL: step 1051, bubble radius = 10.51 TCL: step 1052, bubble radius = 10.52 TCL: step 1053, bubble radius = 10.53 TCL: step 1054, bubble radius = 10.54 TCL: step 1055, bubble radius = 10.55 TCL: step 1056, bubble radius = 10.56 TCL: step 1057, bubble radius = 10.57 TCL: step 1058, bubble radius = 10.58 TCL: step 1059, bubble radius = 10.59 TCL: step 1060, bubble radius = 10.6 TCL: step 1061, bubble radius = 10.61 TCL: step 1062, bubble radius = 10.62 TCL: step 1063, bubble radius = 10.63 TCL: step 1064, bubble radius = 10.64 TCL: step 1065, bubble radius = 10.65 TCL: step 1066, bubble radius = 10.66 TCL: step 1067, bubble radius = 10.67 TCL: step 1068, bubble radius = 10.68 TCL: step 1069, bubble radius = 10.69 TCL: step 1070, bubble radius = 10.7 TCL: step 1071, bubble radius = 10.71 TCL: step 1072, bubble radius = 10.72 TCL: step 1073, bubble radius = 10.73 TCL: step 1074, bubble radius = 10.74 TCL: step 1075, bubble radius = 10.75 TCL: step 1076, bubble radius = 10.76 TCL: step 1077, bubble radius = 10.77 TCL: step 1078, bubble radius = 10.78 TCL: step 1079, bubble radius = 10.79 TCL: step 1080, bubble radius = 10.8 TCL: step 1081, bubble radius = 10.81 TCL: step 1082, bubble radius = 10.82 TCL: step 1083, bubble radius = 10.83 TCL: step 1084, bubble radius = 10.84 TCL: step 1085, bubble radius = 10.85 TCL: step 1086, bubble radius = 10.86 TCL: step 1087, bubble radius = 10.87 TCL: step 1088, bubble radius = 10.88 TCL: step 1089, bubble radius = 10.89 TCL: step 1090, bubble radius = 10.9 TCL: step 1091, bubble radius = 10.91 TCL: step 1092, bubble radius = 10.92 TCL: step 1093, bubble radius = 10.93 TCL: step 1094, bubble radius = 10.94 TCL: step 1095, bubble radius = 10.95 TCL: step 1096, bubble radius = 10.96 TCL: step 1097, bubble radius = 10.97 TCL: step 1098, bubble radius = 10.98 TCL: step 1099, bubble radius = 10.99 TCL: step 1100, bubble radius = 11.0 TIMING: 1100 CPU: 504.38, 0.4567/step Wall: 508.137, 0.45925/step, 0.242382 hours remaining, 29484 kB of memory in use. ENERGY: 1100 1788.1688 1149.1235 0.0000 0.0000 -23907.7772 2476.9806 0.0000 0.0000 5849.3900 -12644.1143 330.1976 -12565.1456 -12561.0995 329.2669 1714.3789 -357.4683 62998.6615 -12.0807 -17.5781 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 1101, bubble radius = 11.01 TCL: step 1102, bubble radius = 11.02 TCL: step 1103, bubble radius = 11.03 TCL: step 1104, bubble radius = 11.04 TCL: step 1105, bubble radius = 11.05 TCL: step 1106, bubble radius = 11.06 TCL: step 1107, bubble radius = 11.07 TCL: step 1108, bubble radius = 11.08 TCL: step 1109, bubble radius = 11.09 TCL: step 1110, bubble radius = 11.1 TCL: step 1111, bubble radius = 11.11 TCL: step 1112, bubble radius = 11.12 TCL: step 1113, bubble radius = 11.13 TCL: step 1114, bubble radius = 11.14 TCL: step 1115, bubble radius = 11.15 TCL: step 1116, bubble radius = 11.16 TCL: step 1117, bubble radius = 11.17 TCL: step 1118, bubble radius = 11.18 TCL: step 1119, bubble radius = 11.19 TCL: step 1120, bubble radius = 11.2 TCL: step 1121, bubble radius = 11.21 TCL: step 1122, bubble radius = 11.22 TCL: step 1123, bubble radius = 11.23 TCL: step 1124, bubble radius = 11.24 TCL: step 1125, bubble radius = 11.25 TCL: step 1126, bubble radius = 11.26 TCL: step 1127, bubble radius = 11.27 TCL: step 1128, bubble radius = 11.28 TCL: step 1129, bubble radius = 11.29 TCL: step 1130, bubble radius = 11.3 TCL: step 1131, bubble radius = 11.31 TCL: step 1132, bubble radius = 11.32 TCL: step 1133, bubble radius = 11.33 TCL: step 1134, bubble radius = 11.34 TCL: step 1135, bubble radius = 11.35 TCL: step 1136, bubble radius = 11.36 TCL: step 1137, bubble radius = 11.37 TCL: step 1138, bubble radius = 11.38 TCL: step 1139, bubble radius = 11.39 TCL: step 1140, bubble radius = 11.4 TCL: step 1141, bubble radius = 11.41 TCL: step 1142, bubble radius = 11.42 TCL: step 1143, bubble radius = 11.43 TCL: step 1144, bubble radius = 11.44 TCL: step 1145, bubble radius = 11.45 TCL: step 1146, bubble radius = 11.46 TCL: step 1147, bubble radius = 11.47 TCL: step 1148, bubble radius = 11.48 TCL: step 1149, bubble radius = 11.49 TCL: step 1150, bubble radius = 11.5 TCL: step 1151, bubble radius = 11.51 TCL: step 1152, bubble radius = 11.52 TCL: step 1153, bubble radius = 11.53 TCL: step 1154, bubble radius = 11.54 TCL: step 1155, bubble radius = 11.55 TCL: step 1156, bubble radius = 11.56 TCL: step 1157, bubble radius = 11.57 TCL: step 1158, bubble radius = 11.58 TCL: step 1159, bubble radius = 11.59 TCL: step 1160, bubble radius = 11.6 TCL: step 1161, bubble radius = 11.61 TCL: step 1162, bubble radius = 11.62 TCL: step 1163, bubble radius = 11.63 TCL: step 1164, bubble radius = 11.64 TCL: step 1165, bubble radius = 11.65 TCL: step 1166, bubble radius = 11.66 TCL: step 1167, bubble radius = 11.67 TCL: step 1168, bubble radius = 11.68 TCL: step 1169, bubble radius = 11.69 TCL: step 1170, bubble radius = 11.7 TCL: step 1171, bubble radius = 11.71 TCL: step 1172, bubble radius = 11.72 TCL: step 1173, bubble radius = 11.73 TCL: step 1174, bubble radius = 11.74 TCL: step 1175, bubble radius = 11.75 TCL: step 1176, bubble radius = 11.76 TCL: step 1177, bubble radius = 11.77 TCL: step 1178, bubble radius = 11.78 TCL: step 1179, bubble radius = 11.79 TCL: step 1180, bubble radius = 11.8 TCL: step 1181, bubble radius = 11.81 TCL: step 1182, bubble radius = 11.82 TCL: step 1183, bubble radius = 11.83 TCL: step 1184, bubble radius = 11.84 TCL: step 1185, bubble radius = 11.85 TCL: step 1186, bubble radius = 11.86 TCL: step 1187, bubble radius = 11.87 TCL: step 1188, bubble radius = 11.88 TCL: step 1189, bubble radius = 11.89 TCL: step 1190, bubble radius = 11.9 TCL: step 1191, bubble radius = 11.91 TCL: step 1192, bubble radius = 11.92 TCL: step 1193, bubble radius = 11.93 TCL: step 1194, bubble radius = 11.94 TCL: step 1195, bubble radius = 11.95 TCL: step 1196, bubble radius = 11.96 TCL: step 1197, bubble radius = 11.97 TCL: step 1198, bubble radius = 11.98 TCL: step 1199, bubble radius = 11.99 TCL: step 1200, bubble radius = 12.0 TIMING: 1200 CPU: 550.39, 0.4601/step Wall: 554.244, 0.461075/step, 0.230537 hours remaining, 29484 kB of memory in use. ENERGY: 1200 1747.8434 1063.9881 0.0000 0.0000 -23728.7778 2566.1249 0.0000 0.0000 5952.3496 -12398.4716 336.0097 -12316.9472 -12322.9995 332.2586 3047.0799 305.8834 64509.1318 227.9976 224.8862 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 1201, bubble radius = 12.01 TCL: step 1202, bubble radius = 12.02 TCL: step 1203, bubble radius = 12.03 TCL: step 1204, bubble radius = 12.04 TCL: step 1205, bubble radius = 12.05 TCL: step 1206, bubble radius = 12.06 TCL: step 1207, bubble radius = 12.07 TCL: step 1208, bubble radius = 12.08 TCL: step 1209, bubble radius = 12.09 TCL: step 1210, bubble radius = 12.1 TCL: step 1211, bubble radius = 12.11 TCL: step 1212, bubble radius = 12.12 TCL: step 1213, bubble radius = 12.13 TCL: step 1214, bubble radius = 12.14 TCL: step 1215, bubble radius = 12.15 TCL: step 1216, bubble radius = 12.16 TCL: step 1217, bubble radius = 12.17 TCL: step 1218, bubble radius = 12.18 TCL: step 1219, bubble radius = 12.19 TCL: step 1220, bubble radius = 12.2 TCL: step 1221, bubble radius = 12.21 TCL: step 1222, bubble radius = 12.22 TCL: step 1223, bubble radius = 12.23 TCL: step 1224, bubble radius = 12.24 TCL: step 1225, bubble radius = 12.25 TCL: step 1226, bubble radius = 12.26 TCL: step 1227, bubble radius = 12.27 TCL: step 1228, bubble radius = 12.28 TCL: step 1229, bubble radius = 12.29 TCL: step 1230, bubble radius = 12.3 TCL: step 1231, bubble radius = 12.31 TCL: step 1232, bubble radius = 12.32 TCL: step 1233, bubble radius = 12.33 TCL: step 1234, bubble radius = 12.34 TCL: step 1235, bubble radius = 12.35 TCL: step 1236, bubble radius = 12.36 TCL: step 1237, bubble radius = 12.37 TCL: step 1238, bubble radius = 12.38 TCL: step 1239, bubble radius = 12.39 TCL: step 1240, bubble radius = 12.4 TCL: step 1241, bubble radius = 12.41 TCL: step 1242, bubble radius = 12.42 TCL: step 1243, bubble radius = 12.43 TCL: step 1244, bubble radius = 12.44 TCL: step 1245, bubble radius = 12.45 TCL: step 1246, bubble radius = 12.46 TCL: step 1247, bubble radius = 12.47 TCL: step 1248, bubble radius = 12.48 TCL: step 1249, bubble radius = 12.49 TCL: step 1250, bubble radius = 12.5 TCL: step 1251, bubble radius = 12.51 TCL: step 1252, bubble radius = 12.52 TCL: step 1253, bubble radius = 12.53 TCL: step 1254, bubble radius = 12.54 TCL: step 1255, bubble radius = 12.55 TCL: step 1256, bubble radius = 12.56 TCL: step 1257, bubble radius = 12.57 TCL: step 1258, bubble radius = 12.58 TCL: step 1259, bubble radius = 12.59 TCL: step 1260, bubble radius = 12.6 TCL: step 1261, bubble radius = 12.61 TCL: step 1262, bubble radius = 12.62 TCL: step 1263, bubble radius = 12.63 TCL: step 1264, bubble radius = 12.64 TCL: step 1265, bubble radius = 12.65 TCL: step 1266, bubble radius = 12.66 TCL: step 1267, bubble radius = 12.67 TCL: step 1268, bubble radius = 12.68 TCL: step 1269, bubble radius = 12.69 TCL: step 1270, bubble radius = 12.7 TCL: step 1271, bubble radius = 12.71 TCL: step 1272, bubble radius = 12.72 TCL: step 1273, bubble radius = 12.73 TCL: step 1274, bubble radius = 12.74 TCL: step 1275, bubble radius = 12.75 TCL: step 1276, bubble radius = 12.76 TCL: step 1277, bubble radius = 12.77 TCL: step 1278, bubble radius = 12.78 TCL: step 1279, bubble radius = 12.79 TCL: step 1280, bubble radius = 12.8 TCL: step 1281, bubble radius = 12.81 TCL: step 1282, bubble radius = 12.82 TCL: step 1283, bubble radius = 12.83 TCL: step 1284, bubble radius = 12.84 TCL: step 1285, bubble radius = 12.85 TCL: step 1286, bubble radius = 12.86 TCL: step 1287, bubble radius = 12.87 TCL: step 1288, bubble radius = 12.88 TCL: step 1289, bubble radius = 12.89 TCL: step 1290, bubble radius = 12.9 TCL: step 1291, bubble radius = 12.91 TCL: step 1292, bubble radius = 12.92 TCL: step 1293, bubble radius = 12.93 TCL: step 1294, bubble radius = 12.94 TCL: step 1295, bubble radius = 12.95 TCL: step 1296, bubble radius = 12.96 TCL: step 1297, bubble radius = 12.97 TCL: step 1298, bubble radius = 12.98 TCL: step 1299, bubble radius = 12.99 TCL: step 1300, bubble radius = 13.0 TIMING: 1300 CPU: 596.42, 0.4603/step Wall: 600.462, 0.462177/step, 0.21825 hours remaining, 29484 kB of memory in use. ENERGY: 1300 1758.5801 1080.0970 0.0000 0.0000 -23357.5974 2436.4068 0.0000 0.0000 6035.7113 -12046.8022 340.7155 -11966.1913 -11969.6516 338.5385 2830.1951 11.6426 66783.9698 275.8384 262.6174 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 1301, bubble radius = 13.01 TCL: step 1302, bubble radius = 13.02 TCL: step 1303, bubble radius = 13.03 TCL: step 1304, bubble radius = 13.04 TCL: step 1305, bubble radius = 13.05 TCL: step 1306, bubble radius = 13.06 TCL: step 1307, bubble radius = 13.07 TCL: step 1308, bubble radius = 13.08 TCL: step 1309, bubble radius = 13.09 TCL: step 1310, bubble radius = 13.1 TCL: step 1311, bubble radius = 13.11 TCL: step 1312, bubble radius = 13.12 TCL: step 1313, bubble radius = 13.13 TCL: step 1314, bubble radius = 13.14 TCL: step 1315, bubble radius = 13.15 TCL: step 1316, bubble radius = 13.16 TCL: step 1317, bubble radius = 13.17 TCL: step 1318, bubble radius = 13.18 TCL: step 1319, bubble radius = 13.19 TCL: step 1320, bubble radius = 13.2 TCL: step 1321, bubble radius = 13.21 TCL: step 1322, bubble radius = 13.22 TCL: step 1323, bubble radius = 13.23 TCL: step 1324, bubble radius = 13.24 TCL: step 1325, bubble radius = 13.25 TCL: step 1326, bubble radius = 13.26 TCL: step 1327, bubble radius = 13.27 TCL: step 1328, bubble radius = 13.28 TCL: step 1329, bubble radius = 13.29 TCL: step 1330, bubble radius = 13.3 TCL: step 1331, bubble radius = 13.31 TCL: step 1332, bubble radius = 13.32 TCL: step 1333, bubble radius = 13.33 TCL: step 1334, bubble radius = 13.34 TCL: step 1335, bubble radius = 13.35 TCL: step 1336, bubble radius = 13.36 TCL: step 1337, bubble radius = 13.37 TCL: step 1338, bubble radius = 13.38 TCL: step 1339, bubble radius = 13.39 TCL: step 1340, bubble radius = 13.4 TCL: step 1341, bubble radius = 13.41 TCL: step 1342, bubble radius = 13.42 TCL: step 1343, bubble radius = 13.43 TCL: step 1344, bubble radius = 13.44 TCL: step 1345, bubble radius = 13.45 TCL: step 1346, bubble radius = 13.46 TCL: step 1347, bubble radius = 13.47 TCL: step 1348, bubble radius = 13.48 TCL: step 1349, bubble radius = 13.49 TCL: step 1350, bubble radius = 13.5 TCL: step 1351, bubble radius = 13.51 TCL: step 1352, bubble radius = 13.52 TCL: step 1353, bubble radius = 13.53 TCL: step 1354, bubble radius = 13.54 TCL: step 1355, bubble radius = 13.55 TCL: step 1356, bubble radius = 13.56 TCL: step 1357, bubble radius = 13.57 TCL: step 1358, bubble radius = 13.58 TCL: step 1359, bubble radius = 13.59 TCL: step 1360, bubble radius = 13.6 TCL: step 1361, bubble radius = 13.61 TCL: step 1362, bubble radius = 13.62 TCL: step 1363, bubble radius = 13.63 TCL: step 1364, bubble radius = 13.64 TCL: step 1365, bubble radius = 13.65 TCL: step 1366, bubble radius = 13.66 TCL: step 1367, bubble radius = 13.67 TCL: step 1368, bubble radius = 13.68 TCL: step 1369, bubble radius = 13.69 TCL: step 1370, bubble radius = 13.7 TCL: step 1371, bubble radius = 13.71 TCL: step 1372, bubble radius = 13.72 TCL: step 1373, bubble radius = 13.73 TCL: step 1374, bubble radius = 13.74 TCL: step 1375, bubble radius = 13.75 TCL: step 1376, bubble radius = 13.76 TCL: step 1377, bubble radius = 13.77 TCL: step 1378, bubble radius = 13.78 TCL: step 1379, bubble radius = 13.79 TCL: step 1380, bubble radius = 13.8 TCL: step 1381, bubble radius = 13.81 TCL: step 1382, bubble radius = 13.82 TCL: step 1383, bubble radius = 13.83 TCL: step 1384, bubble radius = 13.84 TCL: step 1385, bubble radius = 13.85 TCL: step 1386, bubble radius = 13.86 TCL: step 1387, bubble radius = 13.87 TCL: step 1388, bubble radius = 13.88 TCL: step 1389, bubble radius = 13.89 TCL: step 1390, bubble radius = 13.9 TCL: step 1391, bubble radius = 13.91 TCL: step 1392, bubble radius = 13.92 TCL: step 1393, bubble radius = 13.93 TCL: step 1394, bubble radius = 13.94 TCL: step 1395, bubble radius = 13.95 TCL: step 1396, bubble radius = 13.96 TCL: step 1397, bubble radius = 13.97 TCL: step 1398, bubble radius = 13.98 TCL: step 1399, bubble radius = 13.99 TCL: step 1400, bubble radius = 14.0 TIMING: 1400 CPU: 642.35, 0.4593/step Wall: 646.519, 0.460569/step, 0.204697 hours remaining, 29580 kB of memory in use. ENERGY: 1400 1789.8638 1161.9747 0.0000 0.0000 -23299.4678 2480.3569 0.0000 0.0000 6117.9701 -11749.3023 345.3590 -11670.3720 -11668.3783 346.8165 1945.1700 236.8625 69115.3732 395.1570 384.3259 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 1401, bubble radius = 14.01 TCL: step 1402, bubble radius = 14.02 TCL: step 1403, bubble radius = 14.03 TCL: step 1404, bubble radius = 14.04 TCL: step 1405, bubble radius = 14.05 TCL: step 1406, bubble radius = 14.06 TCL: step 1407, bubble radius = 14.07 TCL: step 1408, bubble radius = 14.08 TCL: step 1409, bubble radius = 14.09 TCL: step 1410, bubble radius = 14.1 TCL: step 1411, bubble radius = 14.11 TCL: step 1412, bubble radius = 14.12 TCL: step 1413, bubble radius = 14.13 TCL: step 1414, bubble radius = 14.14 TCL: step 1415, bubble radius = 14.15 TCL: step 1416, bubble radius = 14.16 TCL: step 1417, bubble radius = 14.17 TCL: step 1418, bubble radius = 14.18 TCL: step 1419, bubble radius = 14.19 TCL: step 1420, bubble radius = 14.2 TCL: step 1421, bubble radius = 14.21 TCL: step 1422, bubble radius = 14.22 TCL: step 1423, bubble radius = 14.23 TCL: step 1424, bubble radius = 14.24 TCL: step 1425, bubble radius = 14.25 TCL: step 1426, bubble radius = 14.26 TCL: step 1427, bubble radius = 14.27 TCL: step 1428, bubble radius = 14.28 TCL: step 1429, bubble radius = 14.29 TCL: step 1430, bubble radius = 14.3 TCL: step 1431, bubble radius = 14.31 TCL: step 1432, bubble radius = 14.32 TCL: step 1433, bubble radius = 14.33 TCL: step 1434, bubble radius = 14.34 TCL: step 1435, bubble radius = 14.35 TCL: step 1436, bubble radius = 14.36 TCL: step 1437, bubble radius = 14.37 TCL: step 1438, bubble radius = 14.38 TCL: step 1439, bubble radius = 14.39 TCL: step 1440, bubble radius = 14.4 TCL: step 1441, bubble radius = 14.41 TCL: step 1442, bubble radius = 14.42 TCL: step 1443, bubble radius = 14.43 TCL: step 1444, bubble radius = 14.44 TCL: step 1445, bubble radius = 14.45 TCL: step 1446, bubble radius = 14.46 TCL: step 1447, bubble radius = 14.47 TCL: step 1448, bubble radius = 14.48 TCL: step 1449, bubble radius = 14.49 TCL: step 1450, bubble radius = 14.5 TCL: step 1451, bubble radius = 14.51 TCL: step 1452, bubble radius = 14.52 TCL: step 1453, bubble radius = 14.53 TCL: step 1454, bubble radius = 14.54 TCL: step 1455, bubble radius = 14.55 TCL: step 1456, bubble radius = 14.56 TCL: step 1457, bubble radius = 14.57 TCL: step 1458, bubble radius = 14.58 TCL: step 1459, bubble radius = 14.59 TCL: step 1460, bubble radius = 14.6 TCL: step 1461, bubble radius = 14.61 TCL: step 1462, bubble radius = 14.62 TCL: step 1463, bubble radius = 14.63 TCL: step 1464, bubble radius = 14.64 TCL: step 1465, bubble radius = 14.65 TCL: step 1466, bubble radius = 14.66 TCL: step 1467, bubble radius = 14.67 TCL: step 1468, bubble radius = 14.68 TCL: step 1469, bubble radius = 14.69 TCL: step 1470, bubble radius = 14.7 TCL: step 1471, bubble radius = 14.71 TCL: step 1472, bubble radius = 14.72 TCL: step 1473, bubble radius = 14.73 TCL: step 1474, bubble radius = 14.74 TCL: step 1475, bubble radius = 14.75 TCL: step 1476, bubble radius = 14.76 TCL: step 1477, bubble radius = 14.77 TCL: step 1478, bubble radius = 14.78 TCL: step 1479, bubble radius = 14.79 TCL: step 1480, bubble radius = 14.8 TCL: step 1481, bubble radius = 14.81 TCL: step 1482, bubble radius = 14.82 TCL: step 1483, bubble radius = 14.83 TCL: step 1484, bubble radius = 14.84 TCL: step 1485, bubble radius = 14.85 TCL: step 1486, bubble radius = 14.86 TCL: step 1487, bubble radius = 14.87 TCL: step 1488, bubble radius = 14.88 TCL: step 1489, bubble radius = 14.89 TCL: step 1490, bubble radius = 14.9 TCL: step 1491, bubble radius = 14.91 TCL: step 1492, bubble radius = 14.92 TCL: step 1493, bubble radius = 14.93 TCL: step 1494, bubble radius = 14.94 TCL: step 1495, bubble radius = 14.95 TCL: step 1496, bubble radius = 14.96 TCL: step 1497, bubble radius = 14.97 TCL: step 1498, bubble radius = 14.98 TCL: step 1499, bubble radius = 14.99 TCL: step 1500, bubble radius = 15.0 TIMING: 1500 CPU: 686.88, 0.4453/step Wall: 691.107, 0.445887/step, 0.185786 hours remaining, 29672 kB of memory in use. ENERGY: 1500 1773.9144 1076.3142 0.0000 0.0000 -23074.1280 2432.9013 0.0000 0.0000 6241.5727 -11549.4254 352.3363 -11472.4622 -11464.9864 348.6540 1757.5209 61.2109 72199.8282 117.0183 99.7401 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 1501, bubble radius = 15. TCL: step 1502, bubble radius = 15. TCL: step 1503, bubble radius = 15. TCL: step 1504, bubble radius = 15. TCL: step 1505, bubble radius = 15. TCL: step 1506, bubble radius = 15. TCL: step 1507, bubble radius = 15. TCL: step 1508, bubble radius = 15. TCL: step 1509, bubble radius = 15. TCL: step 1510, bubble radius = 15. TCL: step 1511, bubble radius = 15. TCL: step 1512, bubble radius = 15. TCL: step 1513, bubble radius = 15. TCL: step 1514, bubble radius = 15. TCL: step 1515, bubble radius = 15. TCL: step 1516, bubble radius = 15. TCL: step 1517, bubble radius = 15. TCL: step 1518, bubble radius = 15. TCL: step 1519, bubble radius = 15. TCL: step 1520, bubble radius = 15. TCL: step 1521, bubble radius = 15. TCL: step 1522, bubble radius = 15. TCL: step 1523, bubble radius = 15. TCL: step 1524, bubble radius = 15. TCL: step 1525, bubble radius = 15. TCL: step 1526, bubble radius = 15. TCL: step 1527, bubble radius = 15. TCL: step 1528, bubble radius = 15. TCL: step 1529, bubble radius = 15. TCL: step 1530, bubble radius = 15. TCL: step 1531, bubble radius = 15. TCL: step 1532, bubble radius = 15. TCL: step 1533, bubble radius = 15. TCL: step 1534, bubble radius = 15. TCL: step 1535, bubble radius = 15. TCL: step 1536, bubble radius = 15. TCL: step 1537, bubble radius = 15. TCL: step 1538, bubble radius = 15. TCL: step 1539, bubble radius = 15. TCL: step 1540, bubble radius = 15. TCL: step 1541, bubble radius = 15. TCL: step 1542, bubble radius = 15. TCL: step 1543, bubble radius = 15. TCL: step 1544, bubble radius = 15. TCL: step 1545, bubble radius = 15. TCL: step 1546, bubble radius = 15. TCL: step 1547, bubble radius = 15. TCL: step 1548, bubble radius = 15. TCL: step 1549, bubble radius = 15. TCL: step 1550, bubble radius = 15. TCL: step 1551, bubble radius = 15. TCL: step 1552, bubble radius = 15. TCL: step 1553, bubble radius = 15. TCL: step 1554, bubble radius = 15. TCL: step 1555, bubble radius = 15. TCL: step 1556, bubble radius = 15. TCL: step 1557, bubble radius = 15. TCL: step 1558, bubble radius = 15. TCL: step 1559, bubble radius = 15. TCL: step 1560, bubble radius = 15. TCL: step 1561, bubble radius = 15. TCL: step 1562, bubble radius = 15. TCL: step 1563, bubble radius = 15. TCL: step 1564, bubble radius = 15. TCL: step 1565, bubble radius = 15. TCL: step 1566, bubble radius = 15. TCL: step 1567, bubble radius = 15. TCL: step 1568, bubble radius = 15. TCL: step 1569, bubble radius = 15. TCL: step 1570, bubble radius = 15. TCL: step 1571, bubble radius = 15. TCL: step 1572, bubble radius = 15. TCL: step 1573, bubble radius = 15. TCL: step 1574, bubble radius = 15. TCL: step 1575, bubble radius = 15. TCL: step 1576, bubble radius = 15. TCL: step 1577, bubble radius = 15. TCL: step 1578, bubble radius = 15. TCL: step 1579, bubble radius = 15. TCL: step 1580, bubble radius = 15. TCL: step 1581, bubble radius = 15. TCL: step 1582, bubble radius = 15. TCL: step 1583, bubble radius = 15. TCL: step 1584, bubble radius = 15. TCL: step 1585, bubble radius = 15. TCL: step 1586, bubble radius = 15. TCL: step 1587, bubble radius = 15. TCL: step 1588, bubble radius = 15. TCL: step 1589, bubble radius = 15. TCL: step 1590, bubble radius = 15. TCL: step 1591, bubble radius = 15. TCL: step 1592, bubble radius = 15. TCL: step 1593, bubble radius = 15. TCL: step 1594, bubble radius = 15. TCL: step 1595, bubble radius = 15. TCL: step 1596, bubble radius = 15. TCL: step 1597, bubble radius = 15. TCL: step 1598, bubble radius = 15. TCL: step 1599, bubble radius = 15. TCL: step 1600, bubble radius = 15. TIMING: 1600 CPU: 730.53, 0.4365/step Wall: 734.904, 0.437966/step, 0.17032 hours remaining, 29808 kB of memory in use. ENERGY: 1600 1796.3303 1051.2836 0.0000 0.0000 -22953.3461 2412.9871 0.0000 0.0000 6080.1862 -11612.5589 343.2261 -11535.6469 -11529.3336 347.6495 1071.0455 21.6502 74119.6286 -22.4355 -15.6657 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 1601, bubble radius = 15. TCL: step 1602, bubble radius = 15. TCL: step 1603, bubble radius = 15. TCL: step 1604, bubble radius = 15. TCL: step 1605, bubble radius = 15. TCL: step 1606, bubble radius = 15. TCL: step 1607, bubble radius = 15. TCL: step 1608, bubble radius = 15. TCL: step 1609, bubble radius = 15. TCL: step 1610, bubble radius = 15. TCL: step 1611, bubble radius = 15. TCL: step 1612, bubble radius = 15. TCL: step 1613, bubble radius = 15. TCL: step 1614, bubble radius = 15. TCL: step 1615, bubble radius = 15. TCL: step 1616, bubble radius = 15. TCL: step 1617, bubble radius = 15. TCL: step 1618, bubble radius = 15. TCL: step 1619, bubble radius = 15. TCL: step 1620, bubble radius = 15. TCL: step 1621, bubble radius = 15. TCL: step 1622, bubble radius = 15. TCL: step 1623, bubble radius = 15. TCL: step 1624, bubble radius = 15. TCL: step 1625, bubble radius = 15. TCL: step 1626, bubble radius = 15. TCL: step 1627, bubble radius = 15. TCL: step 1628, bubble radius = 15. TCL: step 1629, bubble radius = 15. TCL: step 1630, bubble radius = 15. TCL: step 1631, bubble radius = 15. TCL: step 1632, bubble radius = 15. TCL: step 1633, bubble radius = 15. TCL: step 1634, bubble radius = 15. TCL: step 1635, bubble radius = 15. TCL: step 1636, bubble radius = 15. TCL: step 1637, bubble radius = 15. TCL: step 1638, bubble radius = 15. TCL: step 1639, bubble radius = 15. TCL: step 1640, bubble radius = 15. TCL: step 1641, bubble radius = 15. TCL: step 1642, bubble radius = 15. TCL: step 1643, bubble radius = 15. TCL: step 1644, bubble radius = 15. TCL: step 1645, bubble radius = 15. TCL: step 1646, bubble radius = 15. TCL: step 1647, bubble radius = 15. TCL: step 1648, bubble radius = 15. TCL: step 1649, bubble radius = 15. TCL: step 1650, bubble radius = 15. TCL: step 1651, bubble radius = 15. TCL: step 1652, bubble radius = 15. TCL: step 1653, bubble radius = 15. TCL: step 1654, bubble radius = 15. TCL: step 1655, bubble radius = 15. TCL: step 1656, bubble radius = 15. TCL: step 1657, bubble radius = 15. TCL: step 1658, bubble radius = 15. TCL: step 1659, bubble radius = 15. TCL: step 1660, bubble radius = 15. TCL: step 1661, bubble radius = 15. TCL: step 1662, bubble radius = 15. TCL: step 1663, bubble radius = 15. TCL: step 1664, bubble radius = 15. TCL: step 1665, bubble radius = 15. TCL: step 1666, bubble radius = 15. TCL: step 1667, bubble radius = 15. TCL: step 1668, bubble radius = 15. TCL: step 1669, bubble radius = 15. TCL: step 1670, bubble radius = 15. TCL: step 1671, bubble radius = 15. TCL: step 1672, bubble radius = 15. TCL: step 1673, bubble radius = 15. TCL: step 1674, bubble radius = 15. TCL: step 1675, bubble radius = 15. TCL: step 1676, bubble radius = 15. TCL: step 1677, bubble radius = 15. TCL: step 1678, bubble radius = 15. TCL: step 1679, bubble radius = 15. TCL: step 1680, bubble radius = 15. TCL: step 1681, bubble radius = 15. TCL: step 1682, bubble radius = 15. TCL: step 1683, bubble radius = 15. TCL: step 1684, bubble radius = 15. TCL: step 1685, bubble radius = 15. TCL: step 1686, bubble radius = 15. TCL: step 1687, bubble radius = 15. TCL: step 1688, bubble radius = 15. TCL: step 1689, bubble radius = 15. TCL: step 1690, bubble radius = 15. TCL: step 1691, bubble radius = 15. TCL: step 1692, bubble radius = 15. TCL: step 1693, bubble radius = 15. TCL: step 1694, bubble radius = 15. TCL: step 1695, bubble radius = 15. TCL: step 1696, bubble radius = 15. TCL: step 1697, bubble radius = 15. TCL: step 1698, bubble radius = 15. TCL: step 1699, bubble radius = 15. TCL: step 1700, bubble radius = 15. TIMING: 1700 CPU: 774.02, 0.4349/step Wall: 778.56, 0.436561/step, 0.157647 hours remaining, 29808 kB of memory in use. ENERGY: 1700 1791.3656 1088.5390 0.0000 0.0000 -23105.0384 2459.4482 0.0000 0.0000 6014.5596 -11751.1259 339.5215 -11673.9491 -11667.7962 337.9688 1220.8075 0.5902 75513.6545 26.0090 36.8404 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 1701, bubble radius = 15. TCL: step 1702, bubble radius = 15. TCL: step 1703, bubble radius = 15. TCL: step 1704, bubble radius = 15. TCL: step 1705, bubble radius = 15. TCL: step 1706, bubble radius = 15. TCL: step 1707, bubble radius = 15. TCL: step 1708, bubble radius = 15. TCL: step 1709, bubble radius = 15. TCL: step 1710, bubble radius = 15. TCL: step 1711, bubble radius = 15. TCL: step 1712, bubble radius = 15. TCL: step 1713, bubble radius = 15. TCL: step 1714, bubble radius = 15. TCL: step 1715, bubble radius = 15. TCL: step 1716, bubble radius = 15. TCL: step 1717, bubble radius = 15. TCL: step 1718, bubble radius = 15. TCL: step 1719, bubble radius = 15. TCL: step 1720, bubble radius = 15. TCL: step 1721, bubble radius = 15. TCL: step 1722, bubble radius = 15. TCL: step 1723, bubble radius = 15. TCL: step 1724, bubble radius = 15. TCL: step 1725, bubble radius = 15. TCL: step 1726, bubble radius = 15. TCL: step 1727, bubble radius = 15. TCL: step 1728, bubble radius = 15. TCL: step 1729, bubble radius = 15. TCL: step 1730, bubble radius = 15. TCL: step 1731, bubble radius = 15. TCL: step 1732, bubble radius = 15. TCL: step 1733, bubble radius = 15. TCL: step 1734, bubble radius = 15. TCL: step 1735, bubble radius = 15. TCL: step 1736, bubble radius = 15. TCL: step 1737, bubble radius = 15. TCL: step 1738, bubble radius = 15. TCL: step 1739, bubble radius = 15. TCL: step 1740, bubble radius = 15. TCL: step 1741, bubble radius = 15. TCL: step 1742, bubble radius = 15. TCL: step 1743, bubble radius = 15. TCL: step 1744, bubble radius = 15. TCL: step 1745, bubble radius = 15. TCL: step 1746, bubble radius = 15. TCL: step 1747, bubble radius = 15. TCL: step 1748, bubble radius = 15. TCL: step 1749, bubble radius = 15. TCL: step 1750, bubble radius = 15. TCL: step 1751, bubble radius = 15. TCL: step 1752, bubble radius = 15. TCL: step 1753, bubble radius = 15. TCL: step 1754, bubble radius = 15. TCL: step 1755, bubble radius = 15. TCL: step 1756, bubble radius = 15. TCL: step 1757, bubble radius = 15. TCL: step 1758, bubble radius = 15. TCL: step 1759, bubble radius = 15. TCL: step 1760, bubble radius = 15. TCL: step 1761, bubble radius = 15. TCL: step 1762, bubble radius = 15. TCL: step 1763, bubble radius = 15. TCL: step 1764, bubble radius = 15. TCL: step 1765, bubble radius = 15. TCL: step 1766, bubble radius = 15. TCL: step 1767, bubble radius = 15. TCL: step 1768, bubble radius = 15. TCL: step 1769, bubble radius = 15. TCL: step 1770, bubble radius = 15. TCL: step 1771, bubble radius = 15. TCL: step 1772, bubble radius = 15. TCL: step 1773, bubble radius = 15. TCL: step 1774, bubble radius = 15. TCL: step 1775, bubble radius = 15. TCL: step 1776, bubble radius = 15. TCL: step 1777, bubble radius = 15. TCL: step 1778, bubble radius = 15. TCL: step 1779, bubble radius = 15. TCL: step 1780, bubble radius = 15. TCL: step 1781, bubble radius = 15. TCL: step 1782, bubble radius = 15. TCL: step 1783, bubble radius = 15. TCL: step 1784, bubble radius = 15. TCL: step 1785, bubble radius = 15. TCL: step 1786, bubble radius = 15. TCL: step 1787, bubble radius = 15. TCL: step 1788, bubble radius = 15. TCL: step 1789, bubble radius = 15. TCL: step 1790, bubble radius = 15. TCL: step 1791, bubble radius = 15. TCL: step 1792, bubble radius = 15. TCL: step 1793, bubble radius = 15. TCL: step 1794, bubble radius = 15. TCL: step 1795, bubble radius = 15. TCL: step 1796, bubble radius = 15. TCL: step 1797, bubble radius = 15. TCL: step 1798, bubble radius = 15. TCL: step 1799, bubble radius = 15. TCL: step 1800, bubble radius = 15. TIMING: 1800 CPU: 817.49, 0.4347/step Wall: 822.204, 0.436437/step, 0.145479 hours remaining, 29808 kB of memory in use. ENERGY: 1800 1780.7818 1065.3792 0.0000 0.0000 -22895.2752 2462.1177 0.0000 0.0000 5735.8967 -11851.0997 323.7910 -11770.4525 -11777.2784 330.4922 1939.4656 70.0726 76699.6016 57.5334 51.2369 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 1801, bubble radius = 15. TCL: step 1802, bubble radius = 15. TCL: step 1803, bubble radius = 15. TCL: step 1804, bubble radius = 15. TCL: step 1805, bubble radius = 15. TCL: step 1806, bubble radius = 15. TCL: step 1807, bubble radius = 15. TCL: step 1808, bubble radius = 15. TCL: step 1809, bubble radius = 15. TCL: step 1810, bubble radius = 15. TCL: step 1811, bubble radius = 15. TCL: step 1812, bubble radius = 15. TCL: step 1813, bubble radius = 15. TCL: step 1814, bubble radius = 15. TCL: step 1815, bubble radius = 15. TCL: step 1816, bubble radius = 15. TCL: step 1817, bubble radius = 15. TCL: step 1818, bubble radius = 15. TCL: step 1819, bubble radius = 15. TCL: step 1820, bubble radius = 15. TCL: step 1821, bubble radius = 15. TCL: step 1822, bubble radius = 15. TCL: step 1823, bubble radius = 15. TCL: step 1824, bubble radius = 15. TCL: step 1825, bubble radius = 15. TCL: step 1826, bubble radius = 15. TCL: step 1827, bubble radius = 15. TCL: step 1828, bubble radius = 15. TCL: step 1829, bubble radius = 15. TCL: step 1830, bubble radius = 15. TCL: step 1831, bubble radius = 15. TCL: step 1832, bubble radius = 15. TCL: step 1833, bubble radius = 15. TCL: step 1834, bubble radius = 15. TCL: step 1835, bubble radius = 15. TCL: step 1836, bubble radius = 15. TCL: step 1837, bubble radius = 15. TCL: step 1838, bubble radius = 15. TCL: step 1839, bubble radius = 15. TCL: step 1840, bubble radius = 15. TCL: step 1841, bubble radius = 15. TCL: step 1842, bubble radius = 15. TCL: step 1843, bubble radius = 15. TCL: step 1844, bubble radius = 15. TCL: step 1845, bubble radius = 15. TCL: step 1846, bubble radius = 15. TCL: step 1847, bubble radius = 15. TCL: step 1848, bubble radius = 15. TCL: step 1849, bubble radius = 15. TCL: step 1850, bubble radius = 15. TCL: step 1851, bubble radius = 15. TCL: step 1852, bubble radius = 15. TCL: step 1853, bubble radius = 15. TCL: step 1854, bubble radius = 15. TCL: step 1855, bubble radius = 15. TCL: step 1856, bubble radius = 15. TCL: step 1857, bubble radius = 15. TCL: step 1858, bubble radius = 15. TCL: step 1859, bubble radius = 15. TCL: step 1860, bubble radius = 15. TCL: step 1861, bubble radius = 15. TCL: step 1862, bubble radius = 15. TCL: step 1863, bubble radius = 15. TCL: step 1864, bubble radius = 15. TCL: step 1865, bubble radius = 15. TCL: step 1866, bubble radius = 15. TCL: step 1867, bubble radius = 15. TCL: step 1868, bubble radius = 15. TCL: step 1869, bubble radius = 15. TCL: step 1870, bubble radius = 15. TCL: step 1871, bubble radius = 15. TCL: step 1872, bubble radius = 15. TCL: step 1873, bubble radius = 15. TCL: step 1874, bubble radius = 15. TCL: step 1875, bubble radius = 15. TCL: step 1876, bubble radius = 15. TCL: step 1877, bubble radius = 15. TCL: step 1878, bubble radius = 15. TCL: step 1879, bubble radius = 15. TCL: step 1880, bubble radius = 15. TCL: step 1881, bubble radius = 15. TCL: step 1882, bubble radius = 15. TCL: step 1883, bubble radius = 15. TCL: step 1884, bubble radius = 15. TCL: step 1885, bubble radius = 15. TCL: step 1886, bubble radius = 15. TCL: step 1887, bubble radius = 15. TCL: step 1888, bubble radius = 15. TCL: step 1889, bubble radius = 15. TCL: step 1890, bubble radius = 15. TCL: step 1891, bubble radius = 15. TCL: step 1892, bubble radius = 15. TCL: step 1893, bubble radius = 15. TCL: step 1894, bubble radius = 15. TCL: step 1895, bubble radius = 15. TCL: step 1896, bubble radius = 15. TCL: step 1897, bubble radius = 15. TCL: step 1898, bubble radius = 15. TCL: step 1899, bubble radius = 15. TCL: step 1900, bubble radius = 15. TIMING: 1900 CPU: 860.94, 0.4345/step Wall: 865.791, 0.435871/step, 0.133183 hours remaining, 29808 kB of memory in use. ENERGY: 1900 1709.4866 1111.4444 0.0000 0.0000 -22879.5598 2407.7415 0.0000 0.0000 5721.8717 -11929.0156 322.9993 -11849.3453 -11852.3344 323.8596 2616.3357 -93.2308 77387.6636 59.3869 54.4790 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 1901, bubble radius = 15. TCL: step 1902, bubble radius = 15. TCL: step 1903, bubble radius = 15. TCL: step 1904, bubble radius = 15. TCL: step 1905, bubble radius = 15. TCL: step 1906, bubble radius = 15. TCL: step 1907, bubble radius = 15. TCL: step 1908, bubble radius = 15. TCL: step 1909, bubble radius = 15. TCL: step 1910, bubble radius = 15. TCL: step 1911, bubble radius = 15. TCL: step 1912, bubble radius = 15. TCL: step 1913, bubble radius = 15. TCL: step 1914, bubble radius = 15. TCL: step 1915, bubble radius = 15. TCL: step 1916, bubble radius = 15. TCL: step 1917, bubble radius = 15. TCL: step 1918, bubble radius = 15. TCL: step 1919, bubble radius = 15. TCL: step 1920, bubble radius = 15. TCL: step 1921, bubble radius = 15. TCL: step 1922, bubble radius = 15. TCL: step 1923, bubble radius = 15. TCL: step 1924, bubble radius = 15. TCL: step 1925, bubble radius = 15. TCL: step 1926, bubble radius = 15. TCL: step 1927, bubble radius = 15. TCL: step 1928, bubble radius = 15. TCL: step 1929, bubble radius = 15. TCL: step 1930, bubble radius = 15. TCL: step 1931, bubble radius = 15. TCL: step 1932, bubble radius = 15. TCL: step 1933, bubble radius = 15. TCL: step 1934, bubble radius = 15. TCL: step 1935, bubble radius = 15. TCL: step 1936, bubble radius = 15. TCL: step 1937, bubble radius = 15. TCL: step 1938, bubble radius = 15. TCL: step 1939, bubble radius = 15. TCL: step 1940, bubble radius = 15. TCL: step 1941, bubble radius = 15. TCL: step 1942, bubble radius = 15. TCL: step 1943, bubble radius = 15. TCL: step 1944, bubble radius = 15. TCL: step 1945, bubble radius = 15. TCL: step 1946, bubble radius = 15. TCL: step 1947, bubble radius = 15. TCL: step 1948, bubble radius = 15. TCL: step 1949, bubble radius = 15. TCL: step 1950, bubble radius = 15. TCL: step 1951, bubble radius = 15. TCL: step 1952, bubble radius = 15. TCL: step 1953, bubble radius = 15. TCL: step 1954, bubble radius = 15. TCL: step 1955, bubble radius = 15. TCL: step 1956, bubble radius = 15. TCL: step 1957, bubble radius = 15. TCL: step 1958, bubble radius = 15. TCL: step 1959, bubble radius = 15. TCL: step 1960, bubble radius = 15. TCL: step 1961, bubble radius = 15. TCL: step 1962, bubble radius = 15. TCL: step 1963, bubble radius = 15. TCL: step 1964, bubble radius = 15. TCL: step 1965, bubble radius = 15. TCL: step 1966, bubble radius = 15. TCL: step 1967, bubble radius = 15. TCL: step 1968, bubble radius = 15. TCL: step 1969, bubble radius = 15. TCL: step 1970, bubble radius = 15. TCL: step 1971, bubble radius = 15. TCL: step 1972, bubble radius = 15. TCL: step 1973, bubble radius = 15. TCL: step 1974, bubble radius = 15. TCL: step 1975, bubble radius = 15. TCL: step 1976, bubble radius = 15. TCL: step 1977, bubble radius = 15. TCL: step 1978, bubble radius = 15. TCL: step 1979, bubble radius = 15. TCL: step 1980, bubble radius = 15. TCL: step 1981, bubble radius = 15. TCL: step 1982, bubble radius = 15. TCL: step 1983, bubble radius = 15. TCL: step 1984, bubble radius = 15. TCL: step 1985, bubble radius = 15. TCL: step 1986, bubble radius = 15. TCL: step 1987, bubble radius = 15. TCL: step 1988, bubble radius = 15. TCL: step 1989, bubble radius = 15. TCL: step 1990, bubble radius = 15. TCL: step 1991, bubble radius = 15. TCL: step 1992, bubble radius = 15. TCL: step 1993, bubble radius = 15. TCL: step 1994, bubble radius = 15. TCL: step 1995, bubble radius = 15. TCL: step 1996, bubble radius = 15. TCL: step 1997, bubble radius = 15. TCL: step 1998, bubble radius = 15. TCL: step 1999, bubble radius = 15. TCL: step 2000, bubble radius = 15. TIMING: 2000 CPU: 904.4, 0.4346/step Wall: 909.432, 0.436413/step, 0.121226 hours remaining, 29904 kB of memory 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 1696.8816 1123.2741 0.0000 0.0000 -22997.8026 2457.5687 0.0000 0.0000 5742.0079 -11978.0703 324.1359 -11898.7692 -11900.1776 325.2401 2684.9905 13.6243 77519.7541 5.2291 -7.0794 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 2001, bubble radius = 15. TCL: step 2002, bubble radius = 15. TCL: step 2003, bubble radius = 15. TCL: step 2004, bubble radius = 15. TCL: step 2005, bubble radius = 15. TCL: step 2006, bubble radius = 15. TCL: step 2007, bubble radius = 15. TCL: step 2008, bubble radius = 15. TCL: step 2009, bubble radius = 15. TCL: step 2010, bubble radius = 15. TCL: step 2011, bubble radius = 15. TCL: step 2012, bubble radius = 15. TCL: step 2013, bubble radius = 15. TCL: step 2014, bubble radius = 15. TCL: step 2015, bubble radius = 15. TCL: step 2016, bubble radius = 15. TCL: step 2017, bubble radius = 15. TCL: step 2018, bubble radius = 15. TCL: step 2019, bubble radius = 15. TCL: step 2020, bubble radius = 15. TCL: step 2021, bubble radius = 15. TCL: step 2022, bubble radius = 15. TCL: step 2023, bubble radius = 15. TCL: step 2024, bubble radius = 15. TCL: step 2025, bubble radius = 15. TCL: step 2026, bubble radius = 15. TCL: step 2027, bubble radius = 15. TCL: step 2028, bubble radius = 15. TCL: step 2029, bubble radius = 15. TCL: step 2030, bubble radius = 15. TCL: step 2031, bubble radius = 15. TCL: step 2032, bubble radius = 15. TCL: step 2033, bubble radius = 15. TCL: step 2034, bubble radius = 15. TCL: step 2035, bubble radius = 15. TCL: step 2036, bubble radius = 15. TCL: step 2037, bubble radius = 15. TCL: step 2038, bubble radius = 15. TCL: step 2039, bubble radius = 15. TCL: step 2040, bubble radius = 15. TCL: step 2041, bubble radius = 15. TCL: step 2042, bubble radius = 15. TCL: step 2043, bubble radius = 15. TCL: step 2044, bubble radius = 15. TCL: step 2045, bubble radius = 15. TCL: step 2046, bubble radius = 15. TCL: step 2047, bubble radius = 15. TCL: step 2048, bubble radius = 15. TCL: step 2049, bubble radius = 15. TCL: step 2050, bubble radius = 15. TCL: step 2051, bubble radius = 15. TCL: step 2052, bubble radius = 15. TCL: step 2053, bubble radius = 15. TCL: step 2054, bubble radius = 15. TCL: step 2055, bubble radius = 15. TCL: step 2056, bubble radius = 15. TCL: step 2057, bubble radius = 15. TCL: step 2058, bubble radius = 15. TCL: step 2059, bubble radius = 15. TCL: step 2060, bubble radius = 15. TCL: step 2061, bubble radius = 15. TCL: step 2062, bubble radius = 15. TCL: step 2063, bubble radius = 15. TCL: step 2064, bubble radius = 15. TCL: step 2065, bubble radius = 15. TCL: step 2066, bubble radius = 15. TCL: step 2067, bubble radius = 15. TCL: step 2068, bubble radius = 15. TCL: step 2069, bubble radius = 15. TCL: step 2070, bubble radius = 15. TCL: step 2071, bubble radius = 15. TCL: step 2072, bubble radius = 15. TCL: step 2073, bubble radius = 15. TCL: step 2074, bubble radius = 15. TCL: step 2075, bubble radius = 15. TCL: step 2076, bubble radius = 15. TCL: step 2077, bubble radius = 15. TCL: step 2078, bubble radius = 15. TCL: step 2079, bubble radius = 15. TCL: step 2080, bubble radius = 15. TCL: step 2081, bubble radius = 15. TCL: step 2082, bubble radius = 15. TCL: step 2083, bubble radius = 15. TCL: step 2084, bubble radius = 15. TCL: step 2085, bubble radius = 15. TCL: step 2086, bubble radius = 15. TCL: step 2087, bubble radius = 15. TCL: step 2088, bubble radius = 15. TCL: step 2089, bubble radius = 15. TCL: step 2090, bubble radius = 15. TCL: step 2091, bubble radius = 15. TCL: step 2092, bubble radius = 15. TCL: step 2093, bubble radius = 15. TCL: step 2094, bubble radius = 15. TCL: step 2095, bubble radius = 15. TCL: step 2096, bubble radius = 15. TCL: step 2097, bubble radius = 15. TCL: step 2098, bubble radius = 15. TCL: step 2099, bubble radius = 15. TCL: step 2100, bubble radius = 15. TIMING: 2100 CPU: 947.88, 0.4348/step Wall: 953.109, 0.436764/step, 0.109191 hours remaining, 29904 kB of memory in use. ENERGY: 2100 1716.9920 1093.3595 0.0000 0.0000 -23066.0998 2504.3975 0.0000 0.0000 5715.1546 -12036.1962 322.6201 -11955.2153 -11960.3551 323.5871 2463.9887 153.2348 77656.4856 176.8526 165.2638 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 2101, bubble radius = 15. TCL: step 2102, bubble radius = 15. TCL: step 2103, bubble radius = 15. TCL: step 2104, bubble radius = 15. TCL: step 2105, bubble radius = 15. TCL: step 2106, bubble radius = 15. TCL: step 2107, bubble radius = 15. TCL: step 2108, bubble radius = 15. TCL: step 2109, bubble radius = 15. TCL: step 2110, bubble radius = 15. TCL: step 2111, bubble radius = 15. TCL: step 2112, bubble radius = 15. TCL: step 2113, bubble radius = 15. TCL: step 2114, bubble radius = 15. TCL: step 2115, bubble radius = 15. TCL: step 2116, bubble radius = 15. TCL: step 2117, bubble radius = 15. TCL: step 2118, bubble radius = 15. TCL: step 2119, bubble radius = 15. TCL: step 2120, bubble radius = 15. TCL: step 2121, bubble radius = 15. TCL: step 2122, bubble radius = 15. TCL: step 2123, bubble radius = 15. TCL: step 2124, bubble radius = 15. TCL: step 2125, bubble radius = 15. TCL: step 2126, bubble radius = 15. TCL: step 2127, bubble radius = 15. TCL: step 2128, bubble radius = 15. TCL: step 2129, bubble radius = 15. TCL: step 2130, bubble radius = 15. TCL: step 2131, bubble radius = 15. TCL: step 2132, bubble radius = 15. TCL: step 2133, bubble radius = 15. TCL: step 2134, bubble radius = 15. TCL: step 2135, bubble radius = 15. TCL: step 2136, bubble radius = 15. TCL: step 2137, bubble radius = 15. TCL: step 2138, bubble radius = 15. TCL: step 2139, bubble radius = 15. TCL: step 2140, bubble radius = 15. TCL: step 2141, bubble radius = 15. TCL: step 2142, bubble radius = 15. TCL: step 2143, bubble radius = 15. TCL: step 2144, bubble radius = 15. TCL: step 2145, bubble radius = 15. TCL: step 2146, bubble radius = 15. TCL: step 2147, bubble radius = 15. TCL: step 2148, bubble radius = 15. TCL: step 2149, bubble radius = 15. TCL: step 2150, bubble radius = 15. TCL: step 2151, bubble radius = 15. TCL: step 2152, bubble radius = 15. TCL: step 2153, bubble radius = 15. TCL: step 2154, bubble radius = 15. TCL: step 2155, bubble radius = 15. TCL: step 2156, bubble radius = 15. TCL: step 2157, bubble radius = 15. TCL: step 2158, bubble radius = 15. TCL: step 2159, bubble radius = 15. TCL: step 2160, bubble radius = 15. TCL: step 2161, bubble radius = 15. TCL: step 2162, bubble radius = 15. TCL: step 2163, bubble radius = 15. TCL: step 2164, bubble radius = 15. TCL: step 2165, bubble radius = 15. TCL: step 2166, bubble radius = 15. TCL: step 2167, bubble radius = 15. TCL: step 2168, bubble radius = 15. TCL: step 2169, bubble radius = 15. TCL: step 2170, bubble radius = 15. TCL: step 2171, bubble radius = 15. TCL: step 2172, bubble radius = 15. TCL: step 2173, bubble radius = 15. TCL: step 2174, bubble radius = 15. TCL: step 2175, bubble radius = 15. TCL: step 2176, bubble radius = 15. TCL: step 2177, bubble radius = 15. TCL: step 2178, bubble radius = 15. TCL: step 2179, bubble radius = 15. TCL: step 2180, bubble radius = 15. TCL: step 2181, bubble radius = 15. TCL: step 2182, bubble radius = 15. TCL: step 2183, bubble radius = 15. TCL: step 2184, bubble radius = 15. TCL: step 2185, bubble radius = 15. TCL: step 2186, bubble radius = 15. TCL: step 2187, bubble radius = 15. TCL: step 2188, bubble radius = 15. TCL: step 2189, bubble radius = 15. TCL: step 2190, bubble radius = 15. TCL: step 2191, bubble radius = 15. TCL: step 2192, bubble radius = 15. TCL: step 2193, bubble radius = 15. TCL: step 2194, bubble radius = 15. TCL: step 2195, bubble radius = 15. TCL: step 2196, bubble radius = 15. TCL: step 2197, bubble radius = 15. TCL: step 2198, bubble radius = 15. TCL: step 2199, bubble radius = 15. TCL: step 2200, bubble radius = 15. TIMING: 2200 CPU: 991.43, 0.4355/step Wall: 996.842, 0.437331/step, 0.0971847 hours remaining, 29904 kB of memory in use. ENERGY: 2200 1746.0722 1057.8045 0.0000 0.0000 -23108.4066 2542.5515 0.0000 0.0000 5693.0418 -12068.9367 321.3718 -11987.2461 -11995.7169 320.2074 2479.0252 313.1772 77201.1990 -222.8541 -220.4134 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 2201, bubble radius = 15. TCL: step 2202, bubble radius = 15. TCL: step 2203, bubble radius = 15. TCL: step 2204, bubble radius = 15. TCL: step 2205, bubble radius = 15. TCL: step 2206, bubble radius = 15. TCL: step 2207, bubble radius = 15. TCL: step 2208, bubble radius = 15. TCL: step 2209, bubble radius = 15. TCL: step 2210, bubble radius = 15. TCL: step 2211, bubble radius = 15. TCL: step 2212, bubble radius = 15. TCL: step 2213, bubble radius = 15. TCL: step 2214, bubble radius = 15. TCL: step 2215, bubble radius = 15. TCL: step 2216, bubble radius = 15. TCL: step 2217, bubble radius = 15. TCL: step 2218, bubble radius = 15. TCL: step 2219, bubble radius = 15. TCL: step 2220, bubble radius = 15. TCL: step 2221, bubble radius = 15. TCL: step 2222, bubble radius = 15. TCL: step 2223, bubble radius = 15. TCL: step 2224, bubble radius = 15. TCL: step 2225, bubble radius = 15. TCL: step 2226, bubble radius = 15. TCL: step 2227, bubble radius = 15. TCL: step 2228, bubble radius = 15. TCL: step 2229, bubble radius = 15. TCL: step 2230, bubble radius = 15. TCL: step 2231, bubble radius = 15. TCL: step 2232, bubble radius = 15. TCL: step 2233, bubble radius = 15. TCL: step 2234, bubble radius = 15. TCL: step 2235, bubble radius = 15. TCL: step 2236, bubble radius = 15. TCL: step 2237, bubble radius = 15. TCL: step 2238, bubble radius = 15. TCL: step 2239, bubble radius = 15. TCL: step 2240, bubble radius = 15. TCL: step 2241, bubble radius = 15. TCL: step 2242, bubble radius = 15. TCL: step 2243, bubble radius = 15. TCL: step 2244, bubble radius = 15. TCL: step 2245, bubble radius = 15. TCL: step 2246, bubble radius = 15. TCL: step 2247, bubble radius = 15. TCL: step 2248, bubble radius = 15. TCL: step 2249, bubble radius = 15. TCL: step 2250, bubble radius = 15. TCL: step 2251, bubble radius = 15. TCL: step 2252, bubble radius = 15. TCL: step 2253, bubble radius = 15. TCL: step 2254, bubble radius = 15. TCL: step 2255, bubble radius = 15. TCL: step 2256, bubble radius = 15. TCL: step 2257, bubble radius = 15. TCL: step 2258, bubble radius = 15. TCL: step 2259, bubble radius = 15. TCL: step 2260, bubble radius = 15. TCL: step 2261, bubble radius = 15. TCL: step 2262, bubble radius = 15. TCL: step 2263, bubble radius = 15. TCL: step 2264, bubble radius = 15. TCL: step 2265, bubble radius = 15. TCL: step 2266, bubble radius = 15. TCL: step 2267, bubble radius = 15. TCL: step 2268, bubble radius = 15. TCL: step 2269, bubble radius = 15. TCL: step 2270, bubble radius = 15. TCL: step 2271, bubble radius = 15. TCL: step 2272, bubble radius = 15. TCL: step 2273, bubble radius = 15. TCL: step 2274, bubble radius = 15. TCL: step 2275, bubble radius = 15. TCL: step 2276, bubble radius = 15. TCL: step 2277, bubble radius = 15. TCL: step 2278, bubble radius = 15. TCL: step 2279, bubble radius = 15. TCL: step 2280, bubble radius = 15. TCL: step 2281, bubble radius = 15. TCL: step 2282, bubble radius = 15. TCL: step 2283, bubble radius = 15. TCL: step 2284, bubble radius = 15. TCL: step 2285, bubble radius = 15. TCL: step 2286, bubble radius = 15. TCL: step 2287, bubble radius = 15. TCL: step 2288, bubble radius = 15. TCL: step 2289, bubble radius = 15. TCL: step 2290, bubble radius = 15. TCL: step 2291, bubble radius = 15. TCL: step 2292, bubble radius = 15. TCL: step 2293, bubble radius = 15. TCL: step 2294, bubble radius = 15. TCL: step 2295, bubble radius = 15. TCL: step 2296, bubble radius = 15. TCL: step 2297, bubble radius = 15. TCL: step 2298, bubble radius = 15. TCL: step 2299, bubble radius = 15. TCL: step 2300, bubble radius = 15. TIMING: 2300 CPU: 1035.15, 0.4372/step Wall: 1040.76, 0.439159/step, 0.0853921 hours remaining, 30040 kB of memory in use. ENERGY: 2300 1803.1244 1130.5421 0.0000 0.0000 -23175.1721 2475.6359 0.0000 0.0000 5664.0680 -12101.8018 319.7362 -12020.9326 -12025.7533 321.7708 1808.0448 -107.5266 77544.4409 185.1106 185.5368 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 2301, bubble radius = 15. TCL: step 2302, bubble radius = 15. TCL: step 2303, bubble radius = 15. TCL: step 2304, bubble radius = 15. TCL: step 2305, bubble radius = 15. TCL: step 2306, bubble radius = 15. TCL: step 2307, bubble radius = 15. TCL: step 2308, bubble radius = 15. TCL: step 2309, bubble radius = 15. TCL: step 2310, bubble radius = 15. TCL: step 2311, bubble radius = 15. TCL: step 2312, bubble radius = 15. TCL: step 2313, bubble radius = 15. TCL: step 2314, bubble radius = 15. TCL: step 2315, bubble radius = 15. TCL: step 2316, bubble radius = 15. TCL: step 2317, bubble radius = 15. TCL: step 2318, bubble radius = 15. TCL: step 2319, bubble radius = 15. TCL: step 2320, bubble radius = 15. TCL: step 2321, bubble radius = 15. TCL: step 2322, bubble radius = 15. TCL: step 2323, bubble radius = 15. TCL: step 2324, bubble radius = 15. TCL: step 2325, bubble radius = 15. TCL: step 2326, bubble radius = 15. TCL: step 2327, bubble radius = 15. TCL: step 2328, bubble radius = 15. TCL: step 2329, bubble radius = 15. TCL: step 2330, bubble radius = 15. TCL: step 2331, bubble radius = 15. TCL: step 2332, bubble radius = 15. TCL: step 2333, bubble radius = 15. TCL: step 2334, bubble radius = 15. TCL: step 2335, bubble radius = 15. TCL: step 2336, bubble radius = 15. TCL: step 2337, bubble radius = 15. TCL: step 2338, bubble radius = 15. TCL: step 2339, bubble radius = 15. TCL: step 2340, bubble radius = 15. TCL: step 2341, bubble radius = 15. TCL: step 2342, bubble radius = 15. TCL: step 2343, bubble radius = 15. TCL: step 2344, bubble radius = 15. TCL: step 2345, bubble radius = 15. TCL: step 2346, bubble radius = 15. TCL: step 2347, bubble radius = 15. TCL: step 2348, bubble radius = 15. TCL: step 2349, bubble radius = 15. TCL: step 2350, bubble radius = 15. TCL: step 2351, bubble radius = 15. TCL: step 2352, bubble radius = 15. TCL: step 2353, bubble radius = 15. TCL: step 2354, bubble radius = 15. TCL: step 2355, bubble radius = 15. TCL: step 2356, bubble radius = 15. TCL: step 2357, bubble radius = 15. TCL: step 2358, bubble radius = 15. TCL: step 2359, bubble radius = 15. TCL: step 2360, bubble radius = 15. TCL: step 2361, bubble radius = 15. TCL: step 2362, bubble radius = 15. TCL: step 2363, bubble radius = 15. TCL: step 2364, bubble radius = 15. TCL: step 2365, bubble radius = 15. TCL: step 2366, bubble radius = 15. TCL: step 2367, bubble radius = 15. TCL: step 2368, bubble radius = 15. TCL: step 2369, bubble radius = 15. TCL: step 2370, bubble radius = 15. TCL: step 2371, bubble radius = 15. TCL: step 2372, bubble radius = 15. TCL: step 2373, bubble radius = 15. TCL: step 2374, bubble radius = 15. TCL: step 2375, bubble radius = 15. TCL: step 2376, bubble radius = 15. TCL: step 2377, bubble radius = 15. TCL: step 2378, bubble radius = 15. TCL: step 2379, bubble radius = 15. TCL: step 2380, bubble radius = 15. TCL: step 2381, bubble radius = 15. TCL: step 2382, bubble radius = 15. TCL: step 2383, bubble radius = 15. TCL: step 2384, bubble radius = 15. TCL: step 2385, bubble radius = 15. TCL: step 2386, bubble radius = 15. TCL: step 2387, bubble radius = 15. TCL: step 2388, bubble radius = 15. TCL: step 2389, bubble radius = 15. TCL: step 2390, bubble radius = 15. TCL: step 2391, bubble radius = 15. TCL: step 2392, bubble radius = 15. TCL: step 2393, bubble radius = 15. TCL: step 2394, bubble radius = 15. TCL: step 2395, bubble radius = 15. TCL: step 2396, bubble radius = 15. TCL: step 2397, bubble radius = 15. TCL: step 2398, bubble radius = 15. TCL: step 2399, bubble radius = 15. TCL: step 2400, bubble radius = 15. TIMING: 2400 CPU: 1078.76, 0.4361/step Wall: 1084.53, 0.437703/step, 0.0729504 hours remaining, 30040 kB of memory in use. ENERGY: 2400 1744.2674 1044.2955 0.0000 0.0000 -23113.9111 2465.0642 0.0000 0.0000 5713.3617 -12146.9223 322.5189 -12069.2559 -12061.9956 319.0385 1548.2498 -43.7065 77208.7738 -195.6039 -191.7224 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 2401, bubble radius = 15. TCL: step 2402, bubble radius = 15. TCL: step 2403, bubble radius = 15. TCL: step 2404, bubble radius = 15. TCL: step 2405, bubble radius = 15. TCL: step 2406, bubble radius = 15. TCL: step 2407, bubble radius = 15. TCL: step 2408, bubble radius = 15. TCL: step 2409, bubble radius = 15. TCL: step 2410, bubble radius = 15. TCL: step 2411, bubble radius = 15. TCL: step 2412, bubble radius = 15. TCL: step 2413, bubble radius = 15. TCL: step 2414, bubble radius = 15. TCL: step 2415, bubble radius = 15. TCL: step 2416, bubble radius = 15. TCL: step 2417, bubble radius = 15. TCL: step 2418, bubble radius = 15. TCL: step 2419, bubble radius = 15. TCL: step 2420, bubble radius = 15. TCL: step 2421, bubble radius = 15. TCL: step 2422, bubble radius = 15. TCL: step 2423, bubble radius = 15. TCL: step 2424, bubble radius = 15. TCL: step 2425, bubble radius = 15. TCL: step 2426, bubble radius = 15. TCL: step 2427, bubble radius = 15. TCL: step 2428, bubble radius = 15. TCL: step 2429, bubble radius = 15. TCL: step 2430, bubble radius = 15. TCL: step 2431, bubble radius = 15. TCL: step 2432, bubble radius = 15. TCL: step 2433, bubble radius = 15. TCL: step 2434, bubble radius = 15. TCL: step 2435, bubble radius = 15. TCL: step 2436, bubble radius = 15. TCL: step 2437, bubble radius = 15. TCL: step 2438, bubble radius = 15. TCL: step 2439, bubble radius = 15. TCL: step 2440, bubble radius = 15. TCL: step 2441, bubble radius = 15. TCL: step 2442, bubble radius = 15. TCL: step 2443, bubble radius = 15. TCL: step 2444, bubble radius = 15. TCL: step 2445, bubble radius = 15. TCL: step 2446, bubble radius = 15. TCL: step 2447, bubble radius = 15. TCL: step 2448, bubble radius = 15. TCL: step 2449, bubble radius = 15. TCL: step 2450, bubble radius = 15. TCL: step 2451, bubble radius = 15. TCL: step 2452, bubble radius = 15. TCL: step 2453, bubble radius = 15. TCL: step 2454, bubble radius = 15. TCL: step 2455, bubble radius = 15. TCL: step 2456, bubble radius = 15. TCL: step 2457, bubble radius = 15. TCL: step 2458, bubble radius = 15. TCL: step 2459, bubble radius = 15. TCL: step 2460, bubble radius = 15. TCL: step 2461, bubble radius = 15. TCL: step 2462, bubble radius = 15. TCL: step 2463, bubble radius = 15. TCL: step 2464, bubble radius = 15. TCL: step 2465, bubble radius = 15. TCL: step 2466, bubble radius = 15. TCL: step 2467, bubble radius = 15. TCL: step 2468, bubble radius = 15. TCL: step 2469, bubble radius = 15. TCL: step 2470, bubble radius = 15. TCL: step 2471, bubble radius = 15. TCL: step 2472, bubble radius = 15. TCL: step 2473, bubble radius = 15. TCL: step 2474, bubble radius = 15. TCL: step 2475, bubble radius = 15. TCL: step 2476, bubble radius = 15. TCL: step 2477, bubble radius = 15. TCL: step 2478, bubble radius = 15. TCL: step 2479, bubble radius = 15. TCL: step 2480, bubble radius = 15. TCL: step 2481, bubble radius = 15. TCL: step 2482, bubble radius = 15. TCL: step 2483, bubble radius = 15. TCL: step 2484, bubble radius = 15. TCL: step 2485, bubble radius = 15. TCL: step 2486, bubble radius = 15. TCL: step 2487, bubble radius = 15. TCL: step 2488, bubble radius = 15. TCL: step 2489, bubble radius = 15. TCL: step 2490, bubble radius = 15. TCL: step 2491, bubble radius = 15. TCL: step 2492, bubble radius = 15. TCL: step 2493, bubble radius = 15. TCL: step 2494, bubble radius = 15. TCL: step 2495, bubble radius = 15. TCL: step 2496, bubble radius = 15. TCL: step 2497, bubble radius = 15. TCL: step 2498, bubble radius = 15. TCL: step 2499, bubble radius = 15. TCL: step 2500, bubble radius = 15. TIMING: 2500 CPU: 1122.44, 0.4368/step Wall: 1128.41, 0.438837/step, 0.0609496 hours remaining, 30132 kB of memory in use. ENERGY: 2500 1781.8689 1103.4836 0.0000 0.0000 -23116.8037 2453.1598 0.0000 0.0000 5600.5089 -12177.7826 316.1483 -12098.7684 -12096.2460 319.3221 1342.3208 -170.4852 77297.1624 87.3624 93.2193 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 2501, bubble radius = 15. TCL: step 2502, bubble radius = 15. TCL: step 2503, bubble radius = 15. TCL: step 2504, bubble radius = 15. TCL: step 2505, bubble radius = 15. TCL: step 2506, bubble radius = 15. TCL: step 2507, bubble radius = 15. TCL: step 2508, bubble radius = 15. TCL: step 2509, bubble radius = 15. TCL: step 2510, bubble radius = 15. TCL: step 2511, bubble radius = 15. TCL: step 2512, bubble radius = 15. TCL: step 2513, bubble radius = 15. TCL: step 2514, bubble radius = 15. TCL: step 2515, bubble radius = 15. TCL: step 2516, bubble radius = 15. TCL: step 2517, bubble radius = 15. TCL: step 2518, bubble radius = 15. TCL: step 2519, bubble radius = 15. TCL: step 2520, bubble radius = 15. TCL: step 2521, bubble radius = 15. TCL: step 2522, bubble radius = 15. TCL: step 2523, bubble radius = 15. TCL: step 2524, bubble radius = 15. TCL: step 2525, bubble radius = 15. TCL: step 2526, bubble radius = 15. TCL: step 2527, bubble radius = 15. TCL: step 2528, bubble radius = 15. TCL: step 2529, bubble radius = 15. TCL: step 2530, bubble radius = 15. TCL: step 2531, bubble radius = 15. TCL: step 2532, bubble radius = 15. TCL: step 2533, bubble radius = 15. TCL: step 2534, bubble radius = 15. TCL: step 2535, bubble radius = 15. TCL: step 2536, bubble radius = 15. TCL: step 2537, bubble radius = 15. TCL: step 2538, bubble radius = 15. TCL: step 2539, bubble radius = 15. TCL: step 2540, bubble radius = 15. TCL: step 2541, bubble radius = 15. TCL: step 2542, bubble radius = 15. TCL: step 2543, bubble radius = 15. TCL: step 2544, bubble radius = 15. TCL: step 2545, bubble radius = 15. TCL: step 2546, bubble radius = 15. TCL: step 2547, bubble radius = 15. TCL: step 2548, bubble radius = 15. TCL: step 2549, bubble radius = 15. TCL: step 2550, bubble radius = 15. TCL: step 2551, bubble radius = 15. TCL: step 2552, bubble radius = 15. TCL: step 2553, bubble radius = 15. TCL: step 2554, bubble radius = 15. TCL: step 2555, bubble radius = 15. TCL: step 2556, bubble radius = 15. TCL: step 2557, bubble radius = 15. TCL: step 2558, bubble radius = 15. TCL: step 2559, bubble radius = 15. TCL: step 2560, bubble radius = 15. TCL: step 2561, bubble radius = 15. TCL: step 2562, bubble radius = 15. TCL: step 2563, bubble radius = 15. TCL: step 2564, bubble radius = 15. TCL: step 2565, bubble radius = 15. TCL: step 2566, bubble radius = 15. TCL: step 2567, bubble radius = 15. TCL: step 2568, bubble radius = 15. TCL: step 2569, bubble radius = 15. TCL: step 2570, bubble radius = 15. TCL: step 2571, bubble radius = 15. TCL: step 2572, bubble radius = 15. TCL: step 2573, bubble radius = 15. TCL: step 2574, bubble radius = 15. TCL: step 2575, bubble radius = 15. TCL: step 2576, bubble radius = 15. TCL: step 2577, bubble radius = 15. TCL: step 2578, bubble radius = 15. TCL: step 2579, bubble radius = 15. TCL: step 2580, bubble radius = 15. TCL: step 2581, bubble radius = 15. TCL: step 2582, bubble radius = 15. TCL: step 2583, bubble radius = 15. TCL: step 2584, bubble radius = 15. TCL: step 2585, bubble radius = 15. TCL: step 2586, bubble radius = 15. TCL: step 2587, bubble radius = 15. TCL: step 2588, bubble radius = 15. TCL: step 2589, bubble radius = 15. TCL: step 2590, bubble radius = 15. TCL: step 2591, bubble radius = 15. TCL: step 2592, bubble radius = 15. TCL: step 2593, bubble radius = 15. TCL: step 2594, bubble radius = 15. TCL: step 2595, bubble radius = 15. TCL: step 2596, bubble radius = 15. TCL: step 2597, bubble radius = 15. TCL: step 2598, bubble radius = 15. TCL: step 2599, bubble radius = 15. TCL: step 2600, bubble radius = 15. TIMING: 2600 CPU: 1166.16, 0.4372/step Wall: 1172.34, 0.439301/step, 0.0488112 hours remaining, 30132 kB of memory in use. ENERGY: 2600 1788.5586 1096.4622 0.0000 0.0000 -23094.4918 2375.2020 0.0000 0.0000 5676.8865 -12157.3824 320.4598 -12078.6377 -12074.5051 318.8686 1272.4312 -471.6377 77162.9284 47.3453 50.6655 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 2601, bubble radius = 15. TCL: step 2602, bubble radius = 15. TCL: step 2603, bubble radius = 15. TCL: step 2604, bubble radius = 15. TCL: step 2605, bubble radius = 15. TCL: step 2606, bubble radius = 15. TCL: step 2607, bubble radius = 15. TCL: step 2608, bubble radius = 15. TCL: step 2609, bubble radius = 15. TCL: step 2610, bubble radius = 15. TCL: step 2611, bubble radius = 15. TCL: step 2612, bubble radius = 15. TCL: step 2613, bubble radius = 15. TCL: step 2614, bubble radius = 15. TCL: step 2615, bubble radius = 15. TCL: step 2616, bubble radius = 15. TCL: step 2617, bubble radius = 15. TCL: step 2618, bubble radius = 15. TCL: step 2619, bubble radius = 15. TCL: step 2620, bubble radius = 15. TCL: step 2621, bubble radius = 15. TCL: step 2622, bubble radius = 15. TCL: step 2623, bubble radius = 15. TCL: step 2624, bubble radius = 15. TCL: step 2625, bubble radius = 15. TCL: step 2626, bubble radius = 15. TCL: step 2627, bubble radius = 15. TCL: step 2628, bubble radius = 15. TCL: step 2629, bubble radius = 15. TCL: step 2630, bubble radius = 15. TCL: step 2631, bubble radius = 15. TCL: step 2632, bubble radius = 15. TCL: step 2633, bubble radius = 15. TCL: step 2634, bubble radius = 15. TCL: step 2635, bubble radius = 15. TCL: step 2636, bubble radius = 15. TCL: step 2637, bubble radius = 15. TCL: step 2638, bubble radius = 15. TCL: step 2639, bubble radius = 15. TCL: step 2640, bubble radius = 15. TCL: step 2641, bubble radius = 15. TCL: step 2642, bubble radius = 15. TCL: step 2643, bubble radius = 15. TCL: step 2644, bubble radius = 15. TCL: step 2645, bubble radius = 15. TCL: step 2646, bubble radius = 15. TCL: step 2647, bubble radius = 15. TCL: step 2648, bubble radius = 15. TCL: step 2649, bubble radius = 15. TCL: step 2650, bubble radius = 15. TCL: step 2651, bubble radius = 15. TCL: step 2652, bubble radius = 15. TCL: step 2653, bubble radius = 15. TCL: step 2654, bubble radius = 15. TCL: step 2655, bubble radius = 15. TCL: step 2656, bubble radius = 15. TCL: step 2657, bubble radius = 15. TCL: step 2658, bubble radius = 15. TCL: step 2659, bubble radius = 15. TCL: step 2660, bubble radius = 15. TCL: step 2661, bubble radius = 15. TCL: step 2662, bubble radius = 15. TCL: step 2663, bubble radius = 15. TCL: step 2664, bubble radius = 15. TCL: step 2665, bubble radius = 15. TCL: step 2666, bubble radius = 15. TCL: step 2667, bubble radius = 15. TCL: step 2668, bubble radius = 15. TCL: step 2669, bubble radius = 15. TCL: step 2670, bubble radius = 15. TCL: step 2671, bubble radius = 15. TCL: step 2672, bubble radius = 15. TCL: step 2673, bubble radius = 15. TCL: step 2674, bubble radius = 15. TCL: step 2675, bubble radius = 15. TCL: step 2676, bubble radius = 15. TCL: step 2677, bubble radius = 15. TCL: step 2678, bubble radius = 15. TCL: step 2679, bubble radius = 15. TCL: step 2680, bubble radius = 15. TCL: step 2681, bubble radius = 15. TCL: step 2682, bubble radius = 15. TCL: step 2683, bubble radius = 15. TCL: step 2684, bubble radius = 15. TCL: step 2685, bubble radius = 15. TCL: step 2686, bubble radius = 15. TCL: step 2687, bubble radius = 15. TCL: step 2688, bubble radius = 15. TCL: step 2689, bubble radius = 15. TCL: step 2690, bubble radius = 15. TCL: step 2691, bubble radius = 15. TCL: step 2692, bubble radius = 15. TCL: step 2693, bubble radius = 15. TCL: step 2694, bubble radius = 15. TCL: step 2695, bubble radius = 15. TCL: step 2696, bubble radius = 15. TCL: step 2697, bubble radius = 15. TCL: step 2698, bubble radius = 15. TCL: step 2699, bubble radius = 15. TCL: step 2700, bubble radius = 15. TIMING: 2700 CPU: 1209.88, 0.4372/step Wall: 1216.23, 0.438925/step, 0.0365771 hours remaining, 30132 kB of memory in use. ENERGY: 2700 1756.5861 1104.1889 0.0000 0.0000 -23310.9551 2539.8782 0.0000 0.0000 5703.1534 -12207.1485 321.9426 -12126.6950 -12128.1172 320.7103 2154.4016 65.2119 76720.8536 -68.2335 -58.8645 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 2701, bubble radius = 15. TCL: step 2702, bubble radius = 15. TCL: step 2703, bubble radius = 15. TCL: step 2704, bubble radius = 15. TCL: step 2705, bubble radius = 15. TCL: step 2706, bubble radius = 15. TCL: step 2707, bubble radius = 15. TCL: step 2708, bubble radius = 15. TCL: step 2709, bubble radius = 15. TCL: step 2710, bubble radius = 15. TCL: step 2711, bubble radius = 15. TCL: step 2712, bubble radius = 15. TCL: step 2713, bubble radius = 15. TCL: step 2714, bubble radius = 15. TCL: step 2715, bubble radius = 15. TCL: step 2716, bubble radius = 15. TCL: step 2717, bubble radius = 15. TCL: step 2718, bubble radius = 15. TCL: step 2719, bubble radius = 15. TCL: step 2720, bubble radius = 15. TCL: step 2721, bubble radius = 15. TCL: step 2722, bubble radius = 15. TCL: step 2723, bubble radius = 15. TCL: step 2724, bubble radius = 15. TCL: step 2725, bubble radius = 15. TCL: step 2726, bubble radius = 15. TCL: step 2727, bubble radius = 15. TCL: step 2728, bubble radius = 15. TCL: step 2729, bubble radius = 15. TCL: step 2730, bubble radius = 15. TCL: step 2731, bubble radius = 15. TCL: step 2732, bubble radius = 15. TCL: step 2733, bubble radius = 15. TCL: step 2734, bubble radius = 15. TCL: step 2735, bubble radius = 15. TCL: step 2736, bubble radius = 15. TCL: step 2737, bubble radius = 15. TCL: step 2738, bubble radius = 15. TCL: step 2739, bubble radius = 15. TCL: step 2740, bubble radius = 15. TCL: step 2741, bubble radius = 15. TCL: step 2742, bubble radius = 15. TCL: step 2743, bubble radius = 15. TCL: step 2744, bubble radius = 15. TCL: step 2745, bubble radius = 15. TCL: step 2746, bubble radius = 15. TCL: step 2747, bubble radius = 15. TCL: step 2748, bubble radius = 15. TCL: step 2749, bubble radius = 15. TCL: step 2750, bubble radius = 15. TCL: step 2751, bubble radius = 15. TCL: step 2752, bubble radius = 15. TCL: step 2753, bubble radius = 15. TCL: step 2754, bubble radius = 15. TCL: step 2755, bubble radius = 15. TCL: step 2756, bubble radius = 15. TCL: step 2757, bubble radius = 15. TCL: step 2758, bubble radius = 15. TCL: step 2759, bubble radius = 15. TCL: step 2760, bubble radius = 15. TCL: step 2761, bubble radius = 15. TCL: step 2762, bubble radius = 15. TCL: step 2763, bubble radius = 15. TCL: step 2764, bubble radius = 15. TCL: step 2765, bubble radius = 15. TCL: step 2766, bubble radius = 15. TCL: step 2767, bubble radius = 15. TCL: step 2768, bubble radius = 15. TCL: step 2769, bubble radius = 15. TCL: step 2770, bubble radius = 15. TCL: step 2771, bubble radius = 15. TCL: step 2772, bubble radius = 15. TCL: step 2773, bubble radius = 15. TCL: step 2774, bubble radius = 15. TCL: step 2775, bubble radius = 15. TCL: step 2776, bubble radius = 15. TCL: step 2777, bubble radius = 15. TCL: step 2778, bubble radius = 15. TCL: step 2779, bubble radius = 15. TCL: step 2780, bubble radius = 15. TCL: step 2781, bubble radius = 15. TCL: step 2782, bubble radius = 15. TCL: step 2783, bubble radius = 15. TCL: step 2784, bubble radius = 15. TCL: step 2785, bubble radius = 15. TCL: step 2786, bubble radius = 15. TCL: step 2787, bubble radius = 15. TCL: step 2788, bubble radius = 15. TCL: step 2789, bubble radius = 15. TCL: step 2790, bubble radius = 15. TCL: step 2791, bubble radius = 15. TCL: step 2792, bubble radius = 15. TCL: step 2793, bubble radius = 15. TCL: step 2794, bubble radius = 15. TCL: step 2795, bubble radius = 15. TCL: step 2796, bubble radius = 15. TCL: step 2797, bubble radius = 15. TCL: step 2798, bubble radius = 15. TCL: step 2799, bubble radius = 15. TCL: step 2800, bubble radius = 15. TIMING: 2800 CPU: 1253.55, 0.4367/step Wall: 1260.1, 0.438684/step, 0.0243713 hours remaining, 30132 kB of memory in use. ENERGY: 2800 1711.4060 1112.0908 0.0000 0.0000 -23362.7510 2550.7478 0.0000 0.0000 5731.0720 -12257.4344 323.5186 -12177.5588 -12177.6647 318.1652 2598.3580 58.2961 76655.3470 13.5657 4.1721 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 2801, bubble radius = 15. TCL: step 2802, bubble radius = 15. TCL: step 2803, bubble radius = 15. TCL: step 2804, bubble radius = 15. TCL: step 2805, bubble radius = 15. TCL: step 2806, bubble radius = 15. TCL: step 2807, bubble radius = 15. TCL: step 2808, bubble radius = 15. TCL: step 2809, bubble radius = 15. TCL: step 2810, bubble radius = 15. TCL: step 2811, bubble radius = 15. TCL: step 2812, bubble radius = 15. TCL: step 2813, bubble radius = 15. TCL: step 2814, bubble radius = 15. TCL: step 2815, bubble radius = 15. TCL: step 2816, bubble radius = 15. TCL: step 2817, bubble radius = 15. TCL: step 2818, bubble radius = 15. TCL: step 2819, bubble radius = 15. TCL: step 2820, bubble radius = 15. TCL: step 2821, bubble radius = 15. TCL: step 2822, bubble radius = 15. TCL: step 2823, bubble radius = 15. TCL: step 2824, bubble radius = 15. TCL: step 2825, bubble radius = 15. TCL: step 2826, bubble radius = 15. TCL: step 2827, bubble radius = 15. TCL: step 2828, bubble radius = 15. TCL: step 2829, bubble radius = 15. TCL: step 2830, bubble radius = 15. TCL: step 2831, bubble radius = 15. TCL: step 2832, bubble radius = 15. TCL: step 2833, bubble radius = 15. TCL: step 2834, bubble radius = 15. TCL: step 2835, bubble radius = 15. TCL: step 2836, bubble radius = 15. TCL: step 2837, bubble radius = 15. TCL: step 2838, bubble radius = 15. TCL: step 2839, bubble radius = 15. TCL: step 2840, bubble radius = 15. TCL: step 2841, bubble radius = 15. TCL: step 2842, bubble radius = 15. TCL: step 2843, bubble radius = 15. TCL: step 2844, bubble radius = 15. TCL: step 2845, bubble radius = 15. TCL: step 2846, bubble radius = 15. TCL: step 2847, bubble radius = 15. TCL: step 2848, bubble radius = 15. TCL: step 2849, bubble radius = 15. TCL: step 2850, bubble radius = 15. TCL: step 2851, bubble radius = 15. TCL: step 2852, bubble radius = 15. TCL: step 2853, bubble radius = 15. TCL: step 2854, bubble radius = 15. TCL: step 2855, bubble radius = 15. TCL: step 2856, bubble radius = 15. TCL: step 2857, bubble radius = 15. TCL: step 2858, bubble radius = 15. TCL: step 2859, bubble radius = 15. TCL: step 2860, bubble radius = 15. TCL: step 2861, bubble radius = 15. TCL: step 2862, bubble radius = 15. TCL: step 2863, bubble radius = 15. TCL: step 2864, bubble radius = 15. TCL: step 2865, bubble radius = 15. TCL: step 2866, bubble radius = 15. TCL: step 2867, bubble radius = 15. TCL: step 2868, bubble radius = 15. TCL: step 2869, bubble radius = 15. TCL: step 2870, bubble radius = 15. TCL: step 2871, bubble radius = 15. TCL: step 2872, bubble radius = 15. TCL: step 2873, bubble radius = 15. TCL: step 2874, bubble radius = 15. TCL: step 2875, bubble radius = 15. TCL: step 2876, bubble radius = 15. TCL: step 2877, bubble radius = 15. TCL: step 2878, bubble radius = 15. TCL: step 2879, bubble radius = 15. TCL: step 2880, bubble radius = 15. TCL: step 2881, bubble radius = 15. TCL: step 2882, bubble radius = 15. TCL: step 2883, bubble radius = 15. TCL: step 2884, bubble radius = 15. TCL: step 2885, bubble radius = 15. TCL: step 2886, bubble radius = 15. TCL: step 2887, bubble radius = 15. TCL: step 2888, bubble radius = 15. TCL: step 2889, bubble radius = 15. TCL: step 2890, bubble radius = 15. TCL: step 2891, bubble radius = 15. TCL: step 2892, bubble radius = 15. TCL: step 2893, bubble radius = 15. TCL: step 2894, bubble radius = 15. TCL: step 2895, bubble radius = 15. TCL: step 2896, bubble radius = 15. TCL: step 2897, bubble radius = 15. TCL: step 2898, bubble radius = 15. TCL: step 2899, bubble radius = 15. TCL: step 2900, bubble radius = 15. TIMING: 2900 CPU: 1297.19, 0.4364/step Wall: 1303.94, 0.438364/step, 0.0121768 hours remaining, 30132 kB of memory in use. ENERGY: 2900 1800.9495 1081.4519 0.0000 0.0000 -23428.7901 2635.8141 0.0000 0.0000 5614.3144 -12296.2603 316.9276 -12215.4740 -12218.8149 318.7079 2411.9401 374.8916 76459.1271 7.7935 2.6241 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 2901, bubble radius = 15. TCL: step 2902, bubble radius = 15. TCL: step 2903, bubble radius = 15. TCL: step 2904, bubble radius = 15. TCL: step 2905, bubble radius = 15. TCL: step 2906, bubble radius = 15. TCL: step 2907, bubble radius = 15. TCL: step 2908, bubble radius = 15. TCL: step 2909, bubble radius = 15. TCL: step 2910, bubble radius = 15. TCL: step 2911, bubble radius = 15. TCL: step 2912, bubble radius = 15. TCL: step 2913, bubble radius = 15. TCL: step 2914, bubble radius = 15. TCL: step 2915, bubble radius = 15. TCL: step 2916, bubble radius = 15. TCL: step 2917, bubble radius = 15. TCL: step 2918, bubble radius = 15. TCL: step 2919, bubble radius = 15. TCL: step 2920, bubble radius = 15. TCL: step 2921, bubble radius = 15. TCL: step 2922, bubble radius = 15. TCL: step 2923, bubble radius = 15. TCL: step 2924, bubble radius = 15. TCL: step 2925, bubble radius = 15. TCL: step 2926, bubble radius = 15. TCL: step 2927, bubble radius = 15. TCL: step 2928, bubble radius = 15. TCL: step 2929, bubble radius = 15. TCL: step 2930, bubble radius = 15. TCL: step 2931, bubble radius = 15. TCL: step 2932, bubble radius = 15. TCL: step 2933, bubble radius = 15. TCL: step 2934, bubble radius = 15. TCL: step 2935, bubble radius = 15. TCL: step 2936, bubble radius = 15. TCL: step 2937, bubble radius = 15. TCL: step 2938, bubble radius = 15. TCL: step 2939, bubble radius = 15. TCL: step 2940, bubble radius = 15. TCL: step 2941, bubble radius = 15. TCL: step 2942, bubble radius = 15. TCL: step 2943, bubble radius = 15. TCL: step 2944, bubble radius = 15. TCL: step 2945, bubble radius = 15. TCL: step 2946, bubble radius = 15. TCL: step 2947, bubble radius = 15. TCL: step 2948, bubble radius = 15. TCL: step 2949, bubble radius = 15. TCL: step 2950, bubble radius = 15. TCL: step 2951, bubble radius = 15. TCL: step 2952, bubble radius = 15. TCL: step 2953, bubble radius = 15. TCL: step 2954, bubble radius = 15. TCL: step 2955, bubble radius = 15. TCL: step 2956, bubble radius = 15. TCL: step 2957, bubble radius = 15. TCL: step 2958, bubble radius = 15. TCL: step 2959, bubble radius = 15. TCL: step 2960, bubble radius = 15. TCL: step 2961, bubble radius = 15. TCL: step 2962, bubble radius = 15. TCL: step 2963, bubble radius = 15. TCL: step 2964, bubble radius = 15. TCL: step 2965, bubble radius = 15. TCL: step 2966, bubble radius = 15. TCL: step 2967, bubble radius = 15. TCL: step 2968, bubble radius = 15. TCL: step 2969, bubble radius = 15. TCL: step 2970, bubble radius = 15. TCL: step 2971, bubble radius = 15. TCL: step 2972, bubble radius = 15. TCL: step 2973, bubble radius = 15. TCL: step 2974, bubble radius = 15. TCL: step 2975, bubble radius = 15. TCL: step 2976, bubble radius = 15. TCL: step 2977, bubble radius = 15. TCL: step 2978, bubble radius = 15. TCL: step 2979, bubble radius = 15. TCL: step 2980, bubble radius = 15. TCL: step 2981, bubble radius = 15. TCL: step 2982, bubble radius = 15. TCL: step 2983, bubble radius = 15. TCL: step 2984, bubble radius = 15. TCL: step 2985, bubble radius = 15. TCL: step 2986, bubble radius = 15. TCL: step 2987, bubble radius = 15. TCL: step 2988, bubble radius = 15. TCL: step 2989, bubble radius = 15. TCL: step 2990, bubble radius = 15. TCL: step 2991, bubble radius = 15. TCL: step 2992, bubble radius = 15. TCL: step 2993, bubble radius = 15. TCL: step 2994, bubble radius = 15. TCL: step 2995, bubble radius = 15. TCL: step 2996, bubble radius = 15. TCL: step 2997, bubble radius = 15. TCL: step 2998, bubble radius = 15. TCL: step 2999, bubble radius = 15. TCL: step 3000, bubble radius = 15. TIMING: 3000 CPU: 1340.82, 0.4363/step Wall: 1347.82, 0.438765/step, 0 hours remaining, 30132 kB of memory 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 1791.1681 1123.2171 0.0000 0.0000 -23512.6357 2638.5958 0.0000 0.0000 5652.3426 -12307.3121 319.0743 -12226.0127 -12230.1305 318.5381 2197.4444 326.6769 75967.4486 -3.5524 1.3140 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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 3000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 3000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 3000 ========================================== WallClock: 1348.843095 CPUTime: 1341.050000 Memory: 30132 kB