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 urbana.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.shear.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.dsDNA6_solv.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 10000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.475 0 0 Info: PERIODIC CELL BASIS 2 0 38.475 0 Info: PERIODIC CELL BASIS 3 0 0 48.0937 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.dsDNA6_solv.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.shear.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.shear.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.shear Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.shear.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 zLo -15. set zHi 15. set dz 5. set TOL 8. set force 5. set pdbSource dsDNA6_solv.pdb set tclBCScript shear.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 10 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 40 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 1163182390 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./dsDNA6_solv.pdb Info: STRUCTURE FILE ./dsDNA6_solv.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ./cornell.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ./eq03.dsDNA6_solv.restart.coor Info: SUMMARY OF PARAMETERS: Info: 85 BONDS Info: 193 ANGLES Info: 81 DIHEDRAL Info: 31 IMPROPER Info: 0 CROSSTERM Info: 47 VDW Info: 0 VDW_PAIRS Warning: VDW TYPE NAME NS MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NB MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NA MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME N2 MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NC MATCHES PARAMETER TYPE NAME N* Info: **************************** Info: STRUCTURE SUMMARY: Info: 7229 ATOMS Info: 4974 BONDS Info: 3021 ANGLES Info: 1076 DIHEDRALS Info: 68 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 21687 DEGREES OF FREEDOM Info: 2523 HYDROGEN GROUPS Info: TOTAL MASS = 44701.6 amu Info: TOTAL CHARGE = -10 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 2 (PERIODIC) Info: REMOVING COM VELOCITY 0.0452631 0.0402173 -0.0327026 Info: LARGEST PATCH (0) HAS 3660 ATOMS Info: CREATING 637 COMPUTE OBJECTS Info: Entering startup phase 4 with 7368 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 7368 kB of memory in use. Info: Entering startup phase 6 with 7368 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7368 kB of memory in use. Info: CREATING 637 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 2283 water oxigens atoms found Info: Entering startup phase 8 with 8396 kB of memory in use. Info: Finished startup with 8396 kB of memory in use. TCL: Step 0, total torque applied: 0. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 2179.7231 1250.7604 209.9041 5.6556 -31182.2108 3954.5354 0.0000 0.0000 6471.0207 -17110.6116 300.3058 -16988.7129 -16988.7129 300.3058 3925.6204 -197.3022 71194.3365 3925.6204 -197.3022 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Step 100, total torque applied: 7390881.7328 Info: Initial time: 1 CPUs 0.275522 s/step 3.18891 days/ns 31996 kB memory TIMING: 100 CPU: 28.97, 0.2754/step Wall: 29.4084, 0.278366/step, 0.765505 hours remaining, 31996 kB of memory in use. ENERGY: 100 2262.9232 1248.1362 224.3330 7.4191 -31152.7644 3977.2211 0.0000 0.0000 7450.3229 -15982.4089 345.7530 -15857.5852 -15864.8526 319.7690 4848.0583 947.7184 71194.3365 592.0465 586.0990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES TCL: Step 200, total torque applied: 7353498.40457 Info: Initial time: 1 CPUs 0.279686 s/step 3.23711 days/ns 33888 kB memory TIMING: 200 CPU: 56.8, 0.2783/step Wall: 57.668, 0.282596/step, 0.76929 hours remaining, 33888 kB of memory in use. ENERGY: 200 2218.3771 1197.5508 216.6283 5.5951 -30853.8590 3927.9297 0.0000 0.0000 8584.0065 -14703.7714 398.3648 -14573.9437 -14588.2297 373.4646 5491.6424 1879.4257 71194.3365 1443.7422 1447.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES TCL: Step 300, total torque applied: 7349537.09787 Info: Initial time: 1 CPUs 0.278061 s/step 3.2183 days/ns 34004 kB memory TIMING: 300 CPU: 84.44, 0.2764/step Wall: 85.7684, 0.281004/step, 0.757149 hours remaining, 34004 kB of memory in use. ENERGY: 300 2221.4860 1170.2631 212.0708 7.4069 -30407.0269 3827.4978 0.0000 0.0000 8966.4906 -14001.8116 416.1150 -13873.2066 -13877.0786 407.1942 5771.0758 2190.4349 71194.3365 1982.7801 1978.5979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES TCL: Step 400, total torque applied: 7369366.74223 Info: Benchmark time: 1 CPUs 0.277784 s/step 3.2151 days/ns 34176 kB memory TIMING: 400 CPU: 112.06, 0.2762/step Wall: 113.838, 0.280693/step, 0.748514 hours remaining, 34176 kB of memory in use. ENERGY: 400 2218.9406 1190.6955 217.5357 5.6614 -30270.4129 3864.2341 0.0000 0.0000 9313.9343 -13459.4113 432.2391 -13333.2483 -13327.7876 424.0324 6145.9227 2500.5783 71194.3365 2192.5144 2197.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES TCL: Step 500, total torque applied: 7426847.3435 Info: Benchmark time: 1 CPUs 0.274185 s/step 3.17344 days/ns 34404 kB memory TIMING: 500 CPU: 139.25, 0.2719/step Wall: 141.257, 0.274188/step, 0.723553 hours remaining, 34404 kB of memory in use. ENERGY: 500 2284.1540 1215.4745 219.9202 4.7020 -29981.9900 3759.8910 0.0000 0.0000 9451.3877 -13046.4606 438.6180 -12916.9502 -12919.6084 437.0411 5797.3745 2813.8016 71194.3365 2817.6430 2819.2852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES TCL: Step 600, total torque applied: 7422768.43613 Info: Benchmark time: 1 CPUs 0.270728 s/step 3.13343 days/ns 34408 kB memory TIMING: 600 CPU: 166.16, 0.2691/step Wall: 168.33, 0.270732/step, 0.70691 hours remaining, 34408 kB of memory in use. ENERGY: 600 2252.3086 1222.1060 213.0159 4.8682 -29879.7822 3775.7635 0.0000 0.0000 9441.0489 -12970.6712 438.1382 -12841.7400 -12841.8574 439.7074 6016.2291 2999.9484 71194.3365 2851.0096 2849.7647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TCL: Step 700, total torque applied: 7390150.37527 TIMING: 700 CPU: 193.16, 0.27/step Wall: 195.567, 0.272377/step, 0.703641 hours remaining, 34756 kB of memory in use. ENERGY: 700 2235.4374 1176.8615 216.4127 6.6924 -29783.6887 3819.8137 0.0000 0.0000 9399.9720 -12928.4990 436.2319 -12798.5559 -12803.4409 439.2094 6231.3757 3255.8106 71194.3365 2938.4340 2944.9208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TCL: Step 800, total torque applied: 7352507.04935 TIMING: 800 CPU: 220.17, 0.2701/step Wall: 222.727, 0.271596/step, 0.694078 hours remaining, 34756 kB of memory in use. ENERGY: 800 2227.4724 1186.9821 214.9054 4.9080 -29658.7059 3730.5714 0.0000 0.0000 9529.9241 -12763.9425 442.2627 -12635.8801 -12635.6062 439.7876 6368.9253 3006.2166 71194.3365 2934.4238 2925.7879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TCL: Step 900, total torque applied: 7376169.6837 TIMING: 900 CPU: 247.26, 0.2709/step Wall: 250.032, 0.27305/step, 0.69021 hours remaining, 34756 kB of memory in use. ENERGY: 900 2256.1071 1195.2489 209.6327 4.4175 -29640.3203 3696.1604 0.0000 0.0000 9635.4396 -12643.3141 447.1595 -12514.6674 -12517.3976 445.6659 6351.4350 2886.7515 71194.3365 3048.9762 3037.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TCL: Step 1000, total torque applied: 7383668.54145 TIMING: 1000 CPU: 274.35, 0.2709/step Wall: 277.379, 0.27347/step, 0.683675 hours remaining, 34864 kB of memory 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 2174.3489 1207.4192 232.5762 5.5527 -29372.7613 3575.9599 0.0000 0.0000 9693.5167 -12483.3877 449.8547 -12353.4404 -12360.3669 445.6745 6182.6421 2748.6353 71194.3365 2850.2553 2846.8112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TCL: Step 1100, total torque applied: 7362636.41083 TIMING: 1100 CPU: 301.34, 0.2699/step Wall: 304.623, 0.272441/step, 0.673535 hours remaining, 34952 kB of memory in use. ENERGY: 1100 2232.4178 1193.9964 219.9479 5.8726 -29514.8938 3741.7415 0.0000 0.0000 9699.6034 -12421.3142 450.1372 -12290.9595 -12297.2234 453.3071 6848.3674 3532.5028 71194.3365 3131.6744 3123.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TCL: Step 1200, total torque applied: 7388310.2286 TIMING: 1200 CPU: 328.35, 0.2701/step Wall: 331.751, 0.271276/step, 0.663119 hours remaining, 35064 kB of memory in use. ENERGY: 1200 2211.7673 1175.8715 217.5403 4.6909 -29406.3851 3655.5342 0.0000 0.0000 9686.2518 -12454.7290 449.5176 -12325.3364 -12328.7279 448.2189 5928.5194 2933.2073 71194.3365 3206.5811 3202.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TCL: Step 1300, total torque applied: 7364173.9953 TIMING: 1300 CPU: 355.36, 0.2701/step Wall: 358.887, 0.271364/step, 0.655795 hours remaining, 35180 kB of memory in use. ENERGY: 1300 2174.1680 1180.8321 224.5564 7.7043 -29485.3530 3722.4991 0.0000 0.0000 9791.0137 -12384.5795 454.3793 -12259.0454 -12246.5440 447.7925 6178.4365 3382.7520 71194.3365 3342.3117 3349.6948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TCL: Step 1400, total torque applied: 7433141.72006 TIMING: 1400 CPU: 382.42, 0.2706/step Wall: 386.048, 0.271612/step, 0.648852 hours remaining, 35180 kB of memory in use. ENERGY: 1400 2186.5276 1221.3749 223.0511 6.8654 -29322.4782 3660.4448 0.0000 0.0000 9697.7089 -12326.5055 450.0493 -12199.4067 -12194.5058 449.7280 6233.7918 3295.3401 71194.3365 3324.0207 3314.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TCL: Step 1500, total torque applied: 7441193.41049 TIMING: 1500 CPU: 409.51, 0.2709/step Wall: 413.253, 0.272052/step, 0.642345 hours remaining, 35404 kB of memory in use. ENERGY: 1500 2231.6094 1230.8015 225.1826 7.7213 -29376.4144 3787.3494 0.0000 0.0000 9743.5659 -12150.1842 452.1774 -12021.8078 -12022.5845 452.3855 6944.5175 3511.4792 71194.3365 3397.4059 3387.5839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TCL: Step 1600, total torque applied: 7412607.52898 TIMING: 1600 CPU: 436.67, 0.2716/step Wall: 440.556, 0.27303/step, 0.637069 hours remaining, 35632 kB of memory in use. ENERGY: 1600 2181.2717 1199.6022 218.4050 5.9334 -29173.9485 3599.6086 0.0000 0.0000 9922.9894 -12046.1382 460.5040 -11921.3489 -11909.9627 454.9918 6648.9192 3407.3515 71194.3365 3259.2934 3251.7297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TCL: Step 1700, total torque applied: 7379682.79899 TIMING: 1700 CPU: 463.96, 0.2729/step Wall: 467.981, 0.274244/step, 0.632284 hours remaining, 35740 kB of memory in use. ENERGY: 1700 2206.2585 1172.6507 230.3025 5.9542 -29029.5741 3550.1297 0.0000 0.0000 9896.6528 -11967.6258 459.2818 -11838.9574 -11844.3489 457.7859 6658.8044 3336.4089 71194.3365 3170.9149 3164.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TCL: Step 1800, total torque applied: 7359142.12888 TIMING: 1800 CPU: 491.24, 0.2728/step Wall: 495.436, 0.274552/step, 0.625369 hours remaining, 35740 kB of memory in use. ENERGY: 1800 2233.1329 1231.3775 219.0620 5.7269 -28969.7372 3510.0197 0.0000 0.0000 9931.8386 -11838.5796 460.9147 -11709.2130 -11715.5757 462.0344 6625.1990 3127.7959 71194.3365 3026.2051 3016.5264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TCL: Step 1900, total torque applied: 7406909.50298 TIMING: 1900 CPU: 518.89, 0.2765/step Wall: 523.275, 0.278394/step, 0.626387 hours remaining, 35800 kB of memory in use. ENERGY: 1900 2213.6392 1214.5989 215.4419 6.9142 -28857.1796 3392.6208 0.0000 0.0000 9922.9160 -11891.0487 460.5006 -11764.7741 -11758.2966 460.8424 5962.0459 2702.2363 71194.3365 2886.0176 2877.6395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TCL: Step 2000, total torque applied: 7463698.98651 TIMING: 2000 CPU: 546.73, 0.2784/step Wall: 551.258, 0.27983/step, 0.621844 hours remaining, 35800 kB of memory 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 2194.9788 1213.7945 218.9617 5.1046 -28941.0093 3439.9517 0.0000 0.0000 10025.9976 -11842.2205 465.2844 -11713.1039 -11716.6319 462.3199 5909.1699 2895.2984 71194.3365 3006.0613 3002.5554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TCL: Step 2100, total torque applied: 7416122.25819 TIMING: 2100 CPU: 574.48, 0.2775/step Wall: 579.102, 0.278435/step, 0.611011 hours remaining, 36312 kB of memory in use. ENERGY: 2100 2231.0297 1210.9267 221.3611 5.1190 -29035.9840 3476.8012 0.0000 0.0000 10029.8837 -11860.8627 465.4648 -11734.3439 -11727.8685 461.5998 5926.1243 2959.5380 71194.3365 2759.1212 2755.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TCL: Step 2200, total torque applied: 7444760.87429 TIMING: 2200 CPU: 602.34, 0.2786/step Wall: 607.21, 0.281085/step, 0.609017 hours remaining, 36540 kB of memory in use. ENERGY: 2200 2230.4565 1237.1713 230.3575 5.4516 -29005.2107 3462.3143 0.0000 0.0000 9944.6794 -11894.7801 461.5106 -11768.3418 -11761.6491 462.5950 5428.6598 2911.6111 71194.3365 3085.4464 3088.5390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TCL: Step 2300, total torque applied: 7487409.3418 TIMING: 2300 CPU: 630.31, 0.2797/step Wall: 635.292, 0.280819/step, 0.600641 hours remaining, 36652 kB of memory in use. ENERGY: 2300 2186.9499 1245.0860 214.9419 5.6220 -29055.3297 3663.2803 0.0000 0.0000 9992.1019 -11747.3477 463.7114 -11617.9115 -11621.6383 463.6723 6594.4437 3544.3880 71194.3365 3270.0741 3266.6239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TCL: Step 2400, total torque applied: 7494481.79927 TIMING: 2400 CPU: 658.21, 0.279/step Wall: 663.294, 0.280019/step, 0.591152 hours remaining, 36764 kB of memory in use. ENERGY: 2400 2216.2816 1232.9026 216.2992 6.1321 -28918.6383 3478.8476 0.0000 0.0000 10018.2658 -11749.9094 464.9256 -11622.4653 -11621.3516 461.8283 7025.6315 3185.3133 71194.3365 3446.1196 3429.6881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TCL: Step 2500, total torque applied: 7476992.28361 TIMING: 2500 CPU: 686.16, 0.2795/step Wall: 691.343, 0.280485/step, 0.584344 hours remaining, 36768 kB of memory in use. ENERGY: 2500 2211.2493 1211.6992 213.6788 8.2148 -28948.7992 3583.8332 0.0000 0.0000 9939.7781 -11780.3458 461.2832 -11648.4513 -11661.9668 462.7994 7044.2560 3591.1889 71194.3365 3147.5566 3131.6925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TCL: Step 2600, total torque applied: 7428160.40638 TIMING: 2600 CPU: 714.08, 0.2792/step Wall: 719.419, 0.280762/step, 0.577122 hours remaining, 36992 kB of memory in use. ENERGY: 2600 2167.7476 1206.7168 221.3187 5.0769 -28930.2117 3546.2606 0.0000 0.0000 9920.8584 -11862.2327 460.4051 -11734.6970 -11731.4645 461.0269 6782.9092 3408.4960 71194.3365 3452.8476 3443.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TCL: Step 2700, total torque applied: 7433491.7605 TIMING: 2700 CPU: 741.76, 0.2768/step Wall: 747.214, 0.277951/step, 0.563622 hours remaining, 36996 kB of memory in use. ENERGY: 2700 2210.5506 1214.2457 215.9620 7.1536 -28986.9571 3489.2295 0.0000 0.0000 9891.7279 -11958.0877 459.0533 -11831.5429 -11825.8698 459.8795 5860.9748 2964.0444 71194.3365 3088.2260 3083.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TCL: Step 2800, total torque applied: 7420686.32182 TIMING: 2800 CPU: 768.82, 0.2706/step Wall: 774.399, 0.271847/step, 0.543694 hours remaining, 37108 kB of memory in use. ENERGY: 2800 2235.2078 1247.6723 218.4788 4.7427 -29245.3226 3555.1415 0.0000 0.0000 9859.7562 -12124.3235 457.5695 -11997.1459 -11993.7823 458.8571 5349.6815 3011.1038 71194.3365 3066.3455 3062.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TCL: Step 2900, total torque applied: 7417392.92589 TIMING: 2900 CPU: 795.8, 0.2698/step Wall: 801.502, 0.271029/step, 0.53453 hours remaining, 37108 kB of memory in use. ENERGY: 2900 2209.5245 1241.4331 213.4763 6.1117 -29156.0692 3633.7380 0.0000 0.0000 9733.2561 -12118.5295 451.6989 -11989.8263 -11992.8376 457.1204 5915.9301 3242.0291 71194.3365 2993.9131 2992.4263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TCL: Step 3000, total torque applied: 7450305.45931 TIMING: 3000 CPU: 822.77, 0.2697/step Wall: 828.673, 0.271711/step, 0.528327 hours remaining, 37212 kB of memory 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 2176.3502 1227.9168 209.2307 4.0137 -29032.9313 3518.0249 0.0000 0.0000 9853.9063 -12043.4888 457.2980 -11917.1072 -11910.5717 455.4923 6393.8862 3025.6026 71194.3365 2901.9448 2881.5508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TCL: Step 3100, total torque applied: 7488883.14036 TIMING: 3100 CPU: 849.8, 0.2703/step Wall: 855.897, 0.272244/step, 0.521802 hours remaining, 37212 kB of memory in use. ENERGY: 3100 2151.5696 1276.5902 212.7190 4.4925 -29222.9876 3590.1362 0.0000 0.0000 10024.5564 -11962.9236 465.2175 -11837.3286 -11827.7078 460.1835 6571.4661 3071.3272 71194.3365 3157.3695 3130.6631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TCL: Step 3200, total torque applied: 7500310.54745 TIMING: 3200 CPU: 876.8, 0.27/step Wall: 883.099, 0.272017/step, 0.51381 hours remaining, 37436 kB of memory in use. ENERGY: 3200 2191.9013 1243.4567 224.5394 6.5406 -28905.6576 3406.5553 0.0000 0.0000 9863.9235 -11968.7408 457.7629 -11842.3089 -11836.0381 459.9764 6463.0491 3025.9099 71194.3365 2950.3842 2933.0143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TCL: Step 3300, total torque applied: 7460836.48912 TIMING: 3300 CPU: 903.73, 0.2693/step Wall: 910.129, 0.270296/step, 0.503051 hours remaining, 37528 kB of memory in use. ENERGY: 3300 2142.5364 1214.9950 220.7893 6.0695 -29029.5285 3594.7891 0.0000 0.0000 9915.0457 -11935.3037 460.1354 -11811.1180 -11799.3273 457.4725 6632.8580 3305.0773 71194.3365 3038.4664 3026.1476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TCL: Step 3400, total torque applied: 7419309.55837 TIMING: 3400 CPU: 930.63, 0.269/step Wall: 937.186, 0.270579/step, 0.496062 hours remaining, 37528 kB of memory in use. ENERGY: 3400 2189.1409 1188.3446 223.0534 6.4609 -29172.2304 3617.7763 0.0000 0.0000 9968.8662 -11978.5882 462.6331 -11847.5368 -11859.1584 463.9004 6095.5721 3026.1658 71194.3365 3291.3952 3273.7170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TCL: Step 3500, total torque applied: 7360495.93672 TIMING: 3500 CPU: 957.46, 0.2683/step Wall: 964.249, 0.270622/step, 0.488622 hours remaining, 37528 kB of memory in use. ENERGY: 3500 2163.7348 1224.5415 218.1154 5.5665 -29180.4544 3650.2093 0.0000 0.0000 9983.5871 -11934.6998 463.3162 -11807.4115 -11805.3902 463.9632 5753.2701 3282.8437 71194.3365 3474.9014 3465.5588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TCL: Step 3600, total torque applied: 7356626.88514 TIMING: 3600 CPU: 984.37, 0.2691/step Wall: 991.424, 0.27175/step, 0.483111 hours remaining, 37528 kB of memory in use. ENERGY: 3600 2205.6103 1218.5256 217.6269 6.7829 -29116.1744 3633.7648 0.0000 0.0000 9969.5943 -11864.2697 462.6669 -11738.4666 -11733.2047 462.2600 6235.4182 3304.5952 71194.3365 3008.9696 3006.4556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TCL: Step 3700, total torque applied: 7402542.10269 TIMING: 3700 CPU: 1011.31, 0.2694/step Wall: 1018.46, 0.270331/step, 0.473079 hours remaining, 37528 kB of memory in use. ENERGY: 3700 2197.8225 1220.1518 213.9607 5.3589 -29124.6001 3600.0693 0.0000 0.0000 9969.3647 -11917.8720 462.6562 -11791.9411 -11784.0002 464.0441 6514.0343 3238.3646 71194.3365 3554.9874 3531.6694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TCL: Step 3800, total torque applied: 7349398.5635 TIMING: 3800 CPU: 1038.25, 0.2694/step Wall: 1045.6, 0.271384/step, 0.467383 hours remaining, 37528 kB of memory in use. ENERGY: 3800 2227.2522 1224.9947 224.1789 6.1527 -29145.9036 3618.8766 0.0000 0.0000 9866.7904 -11977.6580 457.8960 -11847.3455 -11856.5018 462.5307 6625.6375 3397.3310 71194.3365 3343.5287 3333.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TCL: Step 3900, total torque applied: 7347524.17962 TIMING: 3900 CPU: 1065.09, 0.2684/step Wall: 1072.62, 0.270237/step, 0.457902 hours remaining, 37528 kB of memory in use. ENERGY: 3900 2135.6017 1193.0343 219.2147 3.7970 -29132.7521 3555.5994 0.0000 0.0000 10013.4898 -12012.0152 464.7039 -11883.6571 -11885.9411 460.6435 6421.4913 2899.4456 71194.3365 3177.9864 3154.5848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TCL: Step 4000, total torque applied: 7412026.01523 TIMING: 4000 CPU: 1091.98, 0.2689/step Wall: 1099.72, 0.27104/step, 0.451733 hours remaining, 37528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 2227.8561 1230.8753 229.9781 6.5621 -29263.5707 3642.1998 0.0000 0.0000 9932.5324 -11993.5669 460.9469 -11863.6960 -11872.6489 462.7007 6127.3803 3291.7418 71194.3365 3250.2377 3237.0358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TCL: Step 4100, total torque applied: 7502876.17228 TIMING: 4100 CPU: 1118.9, 0.2692/step Wall: 1126.82, 0.27095/step, 0.444057 hours remaining, 37528 kB of memory in use. ENERGY: 4100 2203.8605 1218.9315 223.7770 7.1615 -29276.8574 3666.4564 0.0000 0.0000 9909.9594 -12046.7111 459.8993 -11917.0382 -11926.1304 461.4711 6366.1877 3718.2017 71194.3365 3381.8359 3378.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TCL: Step 4200, total torque applied: 7528313.8495 TIMING: 4200 CPU: 1145.87, 0.2697/step Wall: 1154.03, 0.272096/step, 0.438378 hours remaining, 37528 kB of memory in use. ENERGY: 4200 2252.5365 1247.0127 230.6957 5.3718 -29273.2567 3605.0019 0.0000 0.0000 9876.3370 -12056.3011 458.3390 -11931.5383 -11922.2713 457.3995 5620.5604 2890.0815 71194.3365 3146.0866 3131.3147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TCL: Step 4300, total torque applied: 7456254.0583 TIMING: 4300 CPU: 1172.85, 0.2698/step Wall: 1181.42, 0.273954/step, 0.433761 hours remaining, 37528 kB of memory in use. ENERGY: 4300 2166.5254 1239.3900 224.0070 6.1989 -29156.5090 3579.9084 0.0000 0.0000 9938.2425 -12002.2369 461.2119 -11877.3041 -11868.0619 461.6458 5738.0703 2913.9357 71194.3365 3247.2305 3240.6308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES TCL: Step 4400, total torque applied: 7447344.69277 TIMING: 4400 CPU: 1200.07, 0.2722/step Wall: 1209.15, 0.277253/step, 0.431282 hours remaining, 37528 kB of memory in use. ENERGY: 4400 2204.6050 1226.2445 225.2853 7.6818 -29265.4573 3664.3064 0.0000 0.0000 9986.1216 -11951.2127 463.4339 -11821.1985 -11829.1939 462.1372 6728.3344 3436.6535 71194.3365 3028.3458 3007.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TCL: Step 4500, total torque applied: 7426076.77338 TIMING: 4500 CPU: 1227.18, 0.2711/step Wall: 1236.39, 0.272369/step, 0.416119 hours remaining, 37528 kB of memory in use. ENERGY: 4500 2206.9480 1230.4488 215.7144 7.0171 -29099.0916 3586.3564 0.0000 0.0000 9869.3787 -11983.2282 458.0161 -11850.0965 -11872.1747 459.3638 6965.4777 3262.5914 71194.3365 3421.1643 3401.9876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TCL: Step 4600, total torque applied: 7402030.34513 TIMING: 4600 CPU: 1254.17, 0.2699/step Wall: 1263.54, 0.271505/step, 0.407257 hours remaining, 37528 kB of memory in use. ENERGY: 4600 2203.0846 1278.2152 211.3030 4.2411 -29270.9959 3674.6583 0.0000 0.0000 9727.5975 -12171.8963 451.4363 -12042.8783 -12045.7101 457.0577 6793.8345 3205.7251 71194.3365 3203.0187 3181.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TCL: Step 4700, total torque applied: 7376129.83332 TIMING: 4700 CPU: 1281.32, 0.2715/step Wall: 1290.86, 0.27327/step, 0.402314 hours remaining, 37536 kB of memory in use. ENERGY: 4700 2200.0874 1196.6888 216.9686 6.7358 -29183.7813 3545.2549 0.0000 0.0000 9716.6791 -12301.3666 450.9296 -12178.0452 -12162.6207 453.1838 5546.7375 2943.9509 71194.3365 3182.9379 3174.3984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TCL: Step 4800, total torque applied: 7406131.1866 TIMING: 4800 CPU: 1308.43, 0.2711/step Wall: 1318.13, 0.272723/step, 0.393934 hours remaining, 37536 kB of memory in use. ENERGY: 4800 2201.4965 1188.2423 212.5391 7.5478 -29045.3361 3524.1294 0.0000 0.0000 9680.2193 -12231.1618 449.2376 -12105.1483 -12102.3815 449.7778 5737.4340 3077.5962 71194.3365 2856.1270 2857.0887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TCL: Step 4900, total torque applied: 7452517.21434 TIMING: 4900 CPU: 1335.36, 0.2693/step Wall: 1345.24, 0.271003/step, 0.383921 hours remaining, 37536 kB of memory in use. ENERGY: 4900 2136.7871 1235.9526 215.3598 5.8408 -28997.9818 3576.4892 0.0000 0.0000 9792.3927 -12035.1596 454.4433 -11911.1635 -11901.4992 455.0244 6460.5761 3121.8239 71194.3365 3288.1869 3272.6858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TCL: Step 5000, total torque applied: 7459298.60041 TIMING: 5000 CPU: 1362.38, 0.2702/step Wall: 1372.37, 0.271398/step, 0.376942 hours remaining, 37536 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 2145.2725 1180.8749 216.0054 6.3722 -28879.1575 3483.5149 0.0000 0.0000 9802.2292 -12044.8884 454.8998 -11917.1361 -11921.3353 456.7169 6538.5036 2635.5168 71194.3365 2884.5477 2866.1978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TCL: Step 5100, total torque applied: 7449091.22094 TIMING: 5100 CPU: 1389.49, 0.2711/step Wall: 1399.65, 0.272741/step, 0.371231 hours remaining, 37536 kB of memory in use. ENERGY: 5100 2140.1805 1207.9910 218.1886 5.3799 -28955.9272 3601.4027 0.0000 0.0000 9920.3516 -11862.4330 460.3816 -11738.3702 -11729.5802 460.9811 6854.4296 3456.2092 71194.3365 2911.6976 2891.5075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TCL: Step 5200, total torque applied: 7483838.27393 TIMING: 5200 CPU: 1416.6, 0.2711/step Wall: 1426.88, 0.272305/step, 0.363073 hours remaining, 37536 kB of memory in use. ENERGY: 5200 2170.6491 1199.2001 216.1918 5.8328 -28886.1890 3478.9902 0.0000 0.0000 9996.6272 -11818.6977 463.9214 -11692.5280 -11689.2121 464.7888 5967.6557 2904.6471 71194.3365 3106.1299 3098.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TCL: Step 5300, total torque applied: 7483208.5875 TIMING: 5300 CPU: 1443.68, 0.2708/step Wall: 1454.14, 0.27261/step, 0.355907 hours remaining, 37536 kB of memory in use. ENERGY: 5300 2164.6548 1216.0823 210.2173 5.4103 -29035.2762 3565.0323 0.0000 0.0000 10108.4296 -11765.4497 469.1099 -11639.9396 -11632.2525 464.2939 5944.7706 3206.4140 71194.3365 3230.0367 3220.4491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TCL: Step 5400, total torque applied: 7429741.85146 TIMING: 5400 CPU: 1470.78, 0.271/step Wall: 1481.32, 0.271821/step, 0.347327 hours remaining, 37536 kB of memory in use. ENERGY: 5400 2189.0495 1232.2401 208.1391 6.3634 -29048.7730 3541.7839 0.0000 0.0000 9921.5781 -11949.6189 460.4385 -11827.2789 -11808.8094 463.7559 5614.6045 3056.6921 71194.3365 3123.4655 3112.8110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TCL: Step 5500, total torque applied: 7401376.20628 TIMING: 5500 CPU: 1497.79, 0.2701/step Wall: 1508.6, 0.272757/step, 0.340946 hours remaining, 37640 kB of memory in use. ENERGY: 5500 2183.7932 1243.0591 214.6558 8.9533 -29205.1997 3654.9515 0.0000 0.0000 9991.2092 -11908.5777 463.6700 -11783.7666 -11775.5358 461.3807 5831.5006 3187.5196 71194.3365 3552.4077 3554.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TCL: Step 5600, total torque applied: 7428116.56843 TIMING: 5600 CPU: 1524.85, 0.2706/step Wall: 1535.84, 0.272445/step, 0.332988 hours remaining, 37640 kB of memory in use. ENERGY: 5600 2127.6738 1205.3447 223.9059 7.1802 -28984.7870 3504.4870 0.0000 0.0000 10024.0393 -11892.1561 465.1935 -11767.7243 -11758.6051 461.0585 6674.7237 3225.4842 71194.3365 3402.6108 3387.9679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TCL: Step 5700, total torque applied: 7444620.14648 TIMING: 5700 CPU: 1551.85, 0.27/step Wall: 1563.01, 0.271663/step, 0.324487 hours remaining, 37640 kB of memory in use. ENERGY: 5700 2132.8977 1220.7851 212.7865 6.7668 -29022.3851 3586.7642 0.0000 0.0000 9944.8579 -11917.5269 461.5189 -11790.2416 -11794.1836 462.9751 7568.3937 3546.7708 71194.3365 3337.0549 3311.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TCL: Step 5800, total torque applied: 7478957.37486 TIMING: 5800 CPU: 1578.89, 0.2704/step Wall: 1590.23, 0.272171/step, 0.317533 hours remaining, 37640 kB of memory in use. ENERGY: 5800 2113.8310 1221.9147 221.8826 6.8863 -28995.1170 3566.1671 0.0000 0.0000 10085.7923 -11778.6430 468.0593 -11653.6636 -11651.2673 463.7067 6939.6636 3326.5118 71194.3365 3173.6750 3163.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TCL: Step 5900, total torque applied: 7508347.76136 TIMING: 5900 CPU: 1605.87, 0.2698/step Wall: 1617.4, 0.271759/step, 0.309503 hours remaining, 37640 kB of memory in use. ENERGY: 5900 2101.0883 1235.9840 209.6688 7.5359 -29019.5758 3513.1360 0.0000 0.0000 10082.6076 -11869.5553 467.9116 -11746.3227 -11733.7523 466.6808 6993.3399 3185.4625 71194.3365 3585.6306 3574.4921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TCL: Step 6000, total torque applied: 7502954.65979 TIMING: 6000 CPU: 1632.84, 0.2697/step Wall: 1644.5, 0.270969/step, 0.301077 hours remaining, 37640 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 2139.2250 1216.5207 209.9807 5.7611 -28877.9388 3553.8405 0.0000 0.0000 9917.7730 -11834.8377 460.2619 -11709.1963 -11711.8819 463.2266 6429.1849 3065.4216 71194.3365 2733.5340 2711.9246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Step 6100, total torque applied: 7518775.6473 TIMING: 6100 CPU: 1659.78, 0.2694/step Wall: 1671.71, 0.272092/step, 0.294767 hours remaining, 37644 kB of memory in use. ENERGY: 6100 2153.0671 1232.6451 216.4399 7.0731 -28857.9223 3454.1032 0.0000 0.0000 9908.9279 -11885.6659 459.8515 -11758.0239 -11765.6616 463.0139 6059.9830 2991.6239 71194.3365 3176.2348 3167.2357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TCL: Step 6200, total torque applied: 7473264.04559 TIMING: 6200 CPU: 1686.84, 0.2706/step Wall: 1698.93, 0.272214/step, 0.287337 hours remaining, 37760 kB of memory in use. ENERGY: 6200 2144.8810 1211.1382 217.3869 5.3367 -28927.4802 3538.8337 0.0000 0.0000 9989.0742 -11820.8294 463.5709 -11697.9207 -11689.4452 462.7532 5686.2489 3405.0387 71194.3365 3053.3169 3045.5278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TCL: Step 6300, total torque applied: 7446089.78708 TIMING: 6300 CPU: 1713.91, 0.2707/step Wall: 1726.16, 0.27229/step, 0.279854 hours remaining, 37760 kB of memory in use. ENERGY: 6300 2062.0211 1208.1838 209.5004 7.2262 -28947.3364 3574.6192 0.0000 0.0000 9946.7374 -11939.0484 461.6061 -11818.3916 -11802.2606 460.9937 6378.0177 3317.2960 71194.3365 3338.4061 3327.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TCL: Step 6400, total torque applied: 7443465.31433 TIMING: 6400 CPU: 1740.89, 0.2698/step Wall: 1753.22, 0.270567/step, 0.270567 hours remaining, 37760 kB of memory in use. ENERGY: 6400 2077.7787 1249.1141 214.3129 5.7376 -29008.4198 3607.9676 0.0000 0.0000 9926.2747 -11927.2342 460.6565 -11800.0741 -11805.5676 458.8209 7391.4594 3534.8115 71194.3365 3421.9246 3393.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TCL: Step 6500, total torque applied: 7472969.96343 TIMING: 6500 CPU: 1767.93, 0.2704/step Wall: 1780.45, 0.272302/step, 0.264738 hours remaining, 37760 kB of memory in use. ENERGY: 6500 2114.7542 1257.7540 205.2242 4.9130 -29008.2870 3608.2090 0.0000 0.0000 9964.8169 -11852.6156 462.4451 -11728.8569 -11722.2330 460.7860 6977.8678 3709.4770 71194.3365 3615.1037 3582.8835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TCL: Step 6600, total torque applied: 7526734.4862 TIMING: 6600 CPU: 1794.93, 0.27/step Wall: 1807.55, 0.271035/step, 0.255977 hours remaining, 37760 kB of memory in use. ENERGY: 6600 2122.4479 1205.9481 226.9240 6.8388 -28949.8330 3553.4487 0.0000 0.0000 9917.1876 -11917.0378 460.2348 -11794.4148 -11786.2925 458.6505 5918.9945 3330.4747 71194.3365 3489.4599 3484.2383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TCL: Step 6700, total torque applied: 7499623.95173 TIMING: 6700 CPU: 1822.09, 0.2716/step Wall: 1834.85, 0.27304/step, 0.250287 hours remaining, 37760 kB of memory in use. ENERGY: 6700 2145.6644 1215.9974 214.1464 5.0296 -28931.3673 3498.7832 0.0000 0.0000 10011.4864 -11840.2600 464.6110 -11716.8894 -11712.1480 462.8832 5810.9446 2984.1840 71194.3365 2908.4205 2901.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TCL: Step 6800, total torque applied: 7518453.91512 TIMING: 6800 CPU: 1849.09, 0.27/step Wall: 1861.93, 0.270796/step, 0.240707 hours remaining, 37760 kB of memory in use. ENERGY: 6800 2141.2209 1219.0923 218.5296 7.4643 -28912.4811 3488.5296 0.0000 0.0000 10022.4241 -11815.2202 465.1186 -11688.0766 -11693.9957 464.7260 6188.5594 2896.9320 71194.3365 3066.3863 3045.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TCL: Step 6900, total torque applied: 7504794.99116 TIMING: 6900 CPU: 1876.08, 0.2699/step Wall: 1889.01, 0.270785/step, 0.233176 hours remaining, 37760 kB of memory in use. ENERGY: 6900 2149.7850 1244.1278 210.5498 7.3167 -28947.3409 3500.0786 0.0000 0.0000 10014.1850 -11821.2980 464.7362 -11693.6431 -11698.8203 465.3790 6370.0468 3194.5612 71194.3365 3170.5394 3150.4385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TCL: Step 7000, total torque applied: 7442751.71373 TIMING: 7000 CPU: 1903.24, 0.2716/step Wall: 1916.31, 0.273002/step, 0.227502 hours remaining, 37760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 2122.4220 1252.8282 205.7306 6.5736 -28979.6149 3583.6099 0.0000 0.0000 9932.9038 -11875.5468 460.9641 -11751.0056 -11744.1222 463.0134 6569.5996 3267.8305 71194.3365 3060.4448 3042.5347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TCL: Step 7100, total torque applied: 7418600.26852 TIMING: 7100 CPU: 1930.39, 0.2715/step Wall: 1943.57, 0.272615/step, 0.219606 hours remaining, 37760 kB of memory in use. ENERGY: 7100 2173.3191 1234.4137 206.5875 6.8831 -28950.2795 3515.8309 0.0000 0.0000 9893.0322 -11920.2131 459.1138 -11789.5748 -11804.2539 462.0076 6481.1756 3130.7339 71194.3365 3269.7122 3252.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TCL: Step 7200, total torque applied: 7428962.38758 TIMING: 7200 CPU: 1957.72, 0.2733/step Wall: 1971.05, 0.274802/step, 0.213735 hours remaining, 37760 kB of memory in use. ENERGY: 7200 2121.2663 1219.9922 213.2666 5.9637 -29033.1470 3594.3371 0.0000 0.0000 9938.4993 -11939.8219 461.2238 -11810.8825 -11821.3297 461.8053 6472.9003 3397.8748 71194.3365 3107.9185 3100.1738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TCL: Step 7300, total torque applied: 7404615.71249 TIMING: 7300 CPU: 1984.96, 0.2724/step Wall: 1998.38, 0.273222/step, 0.204917 hours remaining, 37760 kB of memory in use. ENERGY: 7300 2188.5465 1263.7500 204.4776 6.9575 -29004.4891 3584.7664 0.0000 0.0000 9771.8267 -11984.1644 453.4889 -11855.5301 -11863.4099 461.9860 6159.4149 2982.8937 71194.3365 3486.1869 3471.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TCL: Step 7400, total torque applied: 7361659.70375 TIMING: 7400 CPU: 2012.13, 0.2717/step Wall: 2025.6, 0.27226/step, 0.196633 hours remaining, 37760 kB of memory in use. ENERGY: 7400 2182.2049 1222.2881 199.8879 4.7436 -28879.0955 3503.8641 0.0000 0.0000 9834.3561 -11931.7509 456.3908 -11805.5915 -11806.7998 457.1507 5954.2983 2855.5752 71194.3365 3151.7297 3140.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TCL: Step 7500, total torque applied: 7349793.99785 TIMING: 7500 CPU: 2039.29, 0.2716/step Wall: 2052.85, 0.272483/step, 0.189224 hours remaining, 37760 kB of memory in use. ENERGY: 7500 2162.3879 1235.0186 211.0604 6.9123 -29007.4938 3528.5883 0.0000 0.0000 9849.5844 -12013.9419 457.0975 -11885.5530 -11891.0804 461.3708 6284.0627 3147.5650 71194.3365 3103.5071 3088.6052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Step 7600, total torque applied: 7307635.27522 TIMING: 7600 CPU: 2066.52, 0.2723/step Wall: 2080.17, 0.273215/step, 0.182143 hours remaining, 37760 kB of memory in use. ENERGY: 7600 2168.9806 1235.5946 199.5366 4.8803 -29124.5321 3632.7232 0.0000 0.0000 9792.9091 -12089.9077 454.4673 -11958.0757 -11973.3229 458.2959 6548.2942 3462.0015 71194.3365 3392.6620 3393.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TCL: Step 7700, total torque applied: 7251207.31885 TIMING: 7700 CPU: 2093.42, 0.269/step Wall: 2107.5, 0.27329/step, 0.174602 hours remaining, 37760 kB of memory in use. ENERGY: 7700 2121.2643 1270.5271 207.1034 8.6895 -29012.2724 3441.5434 0.0000 0.0000 9851.2234 -12111.9213 457.1735 -11984.7030 -11983.1555 454.4300 6626.5276 2625.4516 71194.3365 3162.0924 3132.8607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TCL: Step 7800, total torque applied: 7323832.47708 TIMING: 7800 CPU: 2120.25, 0.2683/step Wall: 2134.67, 0.271673/step, 0.166023 hours remaining, 37760 kB of memory in use. ENERGY: 7800 2186.4986 1259.8516 191.4902 4.1082 -28959.4622 3435.2978 0.0000 0.0000 9919.1684 -11963.0474 460.3267 -11835.8643 -11835.5225 456.5509 5644.4018 2476.8739 71194.3365 2578.2409 2552.7622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TCL: Step 7900, total torque applied: 7410013.23501 TIMING: 7900 CPU: 2147.1, 0.2685/step Wall: 2161.91, 0.272418/step, 0.158911 hours remaining, 37760 kB of memory in use. ENERGY: 7900 2231.7578 1237.6094 202.5210 4.5801 -28992.2457 3457.9677 0.0000 0.0000 9896.4920 -11961.3177 459.2743 -11835.0457 -11833.2033 459.9787 5220.5364 2644.1840 71194.3365 2657.3632 2666.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TCL: Step 8000, total torque applied: 7416749.97254 TIMING: 8000 CPU: 2173.95, 0.2685/step Wall: 2189.11, 0.272023/step, 0.151124 hours remaining, 37760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 2183.5845 1236.0672 209.1499 5.6518 -29032.6661 3519.6741 0.0000 0.0000 9995.6463 -11882.8922 463.8759 -11756.1559 -11751.7100 461.9258 5965.1534 2903.7820 71194.3365 2934.5192 2926.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TCL: Step 8100, total torque applied: 7380898.28748 TIMING: 8100 CPU: 2200.85, 0.269/step Wall: 2216.48, 0.273663/step, 0.144433 hours remaining, 37760 kB of memory in use. ENERGY: 8100 2206.6578 1241.1351 217.0233 6.0446 -29015.7185 3514.3250 0.0000 0.0000 9892.4375 -11938.0952 459.0862 -11811.7074 -11805.9495 459.6564 6334.0598 3179.5827 71194.3365 3189.0754 3177.6375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TCL: Step 8200, total torque applied: 7362391.55842 TIMING: 8200 CPU: 2227.73, 0.2688/step Wall: 2243.77, 0.272934/step, 0.136467 hours remaining, 37760 kB of memory in use. ENERGY: 8200 2140.9800 1286.7703 219.4066 7.4964 -29063.7907 3516.7958 0.0000 0.0000 9923.5813 -11968.7605 460.5315 -11837.8256 -11849.0469 458.6713 7075.1089 3079.0664 71194.3365 2917.9333 2900.1722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TCL: Step 8300, total torque applied: 7389403.1958 TIMING: 8300 CPU: 2254.64, 0.2691/step Wall: 2271.53, 0.277627/step, 0.131102 hours remaining, 37760 kB of memory in use. ENERGY: 8300 2155.5615 1237.4635 212.5412 6.2321 -28986.9637 3513.5494 0.0000 0.0000 10023.4137 -11838.2023 465.1645 -11709.2757 -11713.2542 461.8280 7070.5700 2950.6386 71194.3365 2969.4531 2944.5283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES TCL: Step 8400, total torque applied: 7407624.68228 TIMING: 8400 CPU: 2281.65, 0.2701/step Wall: 2299.22, 0.276882/step, 0.123059 hours remaining, 37760 kB of memory in use. ENERGY: 8400 2165.5831 1227.5192 207.4808 6.7516 -28812.9394 3502.8581 0.0000 0.0000 9802.2444 -11900.5021 454.9005 -11772.6085 -11775.7334 461.2158 6323.2412 3053.0818 71194.3365 2678.9449 2663.5178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TCL: Step 8500, total torque applied: 7411303.11894 TIMING: 8500 CPU: 2308.5, 0.2685/step Wall: 2326.47, 0.272472/step, 0.11353 hours remaining, 37760 kB of memory in use. ENERGY: 8500 2218.5163 1229.5203 218.1393 6.5051 -28939.7003 3458.5474 0.0000 0.0000 9894.0376 -11914.4344 459.1604 -11785.7248 -11789.9611 459.6681 5534.3748 2906.5805 71194.3365 3097.7335 3093.5613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Step 8600, total torque applied: 7434530.60276 TIMING: 8600 CPU: 2335.36, 0.2686/step Wall: 2353.78, 0.273141/step, 0.106221 hours remaining, 37760 kB of memory in use. ENERGY: 8600 2249.4680 1236.1149 212.9061 6.1866 -29044.1665 3545.8184 0.0000 0.0000 9820.0863 -11973.5860 455.7285 -11850.0530 -11836.2905 458.5240 5176.9799 2783.2789 71194.3365 2877.9846 2885.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TCL: Step 8700, total torque applied: 7462262.08189 TIMING: 8700 CPU: 2362.21, 0.2685/step Wall: 2381.03, 0.272511/step, 0.0984068 hours remaining, 37760 kB of memory in use. ENERGY: 8700 2209.5295 1205.6044 211.0659 5.8850 -29025.3437 3536.9836 0.0000 0.0000 9957.1952 -11899.0800 462.0914 -11771.3494 -11770.9072 459.3161 5554.2931 3052.4838 71194.3365 3063.8572 3057.0715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TCL: Step 8800, total torque applied: 7447867.18808 TIMING: 8800 CPU: 2389.23, 0.2702/step Wall: 2408.47, 0.274382/step, 0.0914605 hours remaining, 37760 kB of memory in use. ENERGY: 8800 2239.0810 1186.0943 213.4426 6.4432 -29109.0609 3618.4506 0.0000 0.0000 9891.2229 -11954.3263 459.0298 -11827.0832 -11822.6313 457.4392 6148.5328 3376.6286 71194.3365 3151.4813 3147.9153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TCL: Step 8900, total torque applied: 7450475.69261 TIMING: 8900 CPU: 2416.15, 0.2692/step Wall: 2435.82, 0.273447/step, 0.0835532 hours remaining, 37760 kB of memory in use. ENERGY: 8900 2224.6376 1249.0213 209.6107 6.2216 -29061.3205 3481.1214 0.0000 0.0000 9869.4936 -12021.2144 458.0214 -11889.6451 -11903.0498 457.9989 6064.1493 2480.7287 71194.3365 2874.5136 2856.9542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TCL: Step 9000, total torque applied: 7492033.95007 TIMING: 9000 CPU: 2443.04, 0.2689/step Wall: 2463.04, 0.272258/step, 0.0756273 hours remaining, 37760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 2145.6985 1246.7519 214.6782 6.3256 -29470.4462 3825.8228 0.0000 0.0000 10015.5627 -12015.6065 464.8001 -11887.1375 -11886.9768 460.4097 7756.4762 3433.9896 71194.3365 3192.9997 3169.9194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Step 9100, total torque applied: 7476183.43048 TIMING: 9100 CPU: 2469.94, 0.269/step Wall: 2490.34, 0.272952/step, 0.0682381 hours remaining, 37760 kB of memory in use. ENERGY: 9100 2158.9730 1222.1841 204.6301 6.2655 -29283.3519 3689.4358 0.0000 0.0000 9895.0977 -12106.7658 459.2096 -11974.5423 -11987.3749 460.2543 7776.9857 3548.4252 71194.3365 3501.8371 3471.0499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TCL: Step 9200, total torque applied: 7433999.99687 TIMING: 9200 CPU: 2496.84, 0.269/step Wall: 2517.6, 0.272631/step, 0.0605847 hours remaining, 37760 kB of memory in use. ENERGY: 9200 2177.6923 1230.9924 213.3511 5.2969 -29114.6298 3544.7360 0.0000 0.0000 9976.1414 -11966.4197 462.9707 -11839.8419 -11833.9500 456.8235 5783.7899 2885.4597 71194.3365 3346.0031 3331.6043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TCL: Step 9300, total torque applied: 7425488.72079 TIMING: 9300 CPU: 2523.74, 0.269/step Wall: 2544.85, 0.272475/step, 0.0529813 hours remaining, 37760 kB of memory in use. ENERGY: 9300 2214.4646 1251.1781 217.6164 7.9978 -29160.0029 3584.2166 0.0000 0.0000 9892.6740 -11991.8553 459.0972 -11866.7573 -11855.9973 460.1978 5168.9835 2894.5207 71194.3365 3023.7199 3028.6072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TCL: Step 9400, total torque applied: 7428159.64035 TIMING: 9400 CPU: 2550.62, 0.2688/step Wall: 2572.19, 0.273452/step, 0.0455753 hours remaining, 37760 kB of memory in use. ENERGY: 9400 2225.5232 1214.2811 211.1977 5.9148 -29245.1646 3631.7775 0.0000 0.0000 10012.2186 -11944.2516 464.6450 -11817.3494 -11815.3083 462.6397 5760.3497 2843.8982 71194.3365 3108.8557 3104.4783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TCL: Step 9500, total torque applied: 7396745.82763 TIMING: 9500 CPU: 2577.84, 0.2722/step Wall: 2599.59, 0.273949/step, 0.0380485 hours remaining, 37760 kB of memory in use. ENERGY: 9500 2207.4730 1234.8435 205.7385 7.4852 -29010.7863 3619.2277 0.0000 0.0000 9823.3377 -11912.6806 455.8794 -11785.9138 -11781.1677 462.6273 6340.7452 3252.5814 71194.3365 3413.8600 3389.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Step 9600, total torque applied: 7426831.81422 TIMING: 9600 CPU: 2605.03, 0.2719/step Wall: 2626.92, 0.273287/step, 0.0303652 hours remaining, 37760 kB of memory in use. ENERGY: 9600 2254.7432 1249.2101 220.4173 6.3865 -28939.1374 3574.2130 0.0000 0.0000 9710.5203 -11923.6469 450.6438 -11794.6738 -11797.9084 459.4265 6095.1234 3507.8601 71194.3365 3148.5757 3134.7151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TCL: Step 9700, total torque applied: 7407586.24182 TIMING: 9700 CPU: 2632.22, 0.2719/step Wall: 2654.18, 0.272588/step, 0.0227157 hours remaining, 37760 kB of memory in use. ENERGY: 9700 2170.1601 1217.0538 216.6754 9.2238 -28877.0032 3569.6702 0.0000 0.0000 9780.4229 -11913.7970 453.8878 -11784.2046 -11793.4657 457.4132 6316.9591 3415.2078 71194.3365 3144.2151 3142.2643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TCL: Step 9800, total torque applied: 7363492.46509 TIMING: 9800 CPU: 2659.33, 0.2711/step Wall: 2681.49, 0.273094/step, 0.0151719 hours remaining, 37760 kB of memory in use. ENERGY: 9800 2138.6049 1201.7557 224.3234 5.7430 -28808.9503 3438.6838 0.0000 0.0000 9858.4360 -11941.4035 457.5082 -11813.6990 -11817.7866 456.8280 6298.5350 2739.2613 71194.3365 2878.4464 2852.8621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TCL: Step 9900, total torque applied: 7390264.06998 TIMING: 9900 CPU: 2686.55, 0.2722/step Wall: 2708.83, 0.273438/step, 0.0075955 hours remaining, 37760 kB of memory in use. ENERGY: 9900 2171.7008 1226.0339 218.3914 8.3239 -28903.1778 3442.9100 0.0000 0.0000 9898.7115 -11937.1063 459.3773 -11807.1814 -11820.1836 459.3657 5815.3823 2537.8250 71194.3365 2631.9212 2612.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TCL: Step 10000, total torque applied: 7374024.75071 TIMING: 10000 CPU: 2713.78, 0.2723/step Wall: 2736.14, 0.273142/step, 0 hours remaining, 37760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 2149.9074 1258.8680 210.4616 7.1242 -29005.8377 3502.3793 0.0000 0.0000 9827.9425 -12049.1547 456.0931 -11927.1174 -11910.8738 459.0089 5308.1876 2619.5664 71194.3365 2655.7562 2646.5022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 10000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000 ========================================== WallClock: 2747.588629 CPUTime: 2724.350000 Memory: 37760 kB