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 bastogne.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.concentrateIons.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.waterbox40-0.2M.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 25000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.4815 0 0 Info: PERIODIC CELL BASIS 2 0 38.4815 0 Info: PERIODIC CELL BASIS 3 0 0 38.4815 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ./eq03.waterbox40-0.2M.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ./eq04.concentrateIons.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.concentrateIons.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.concentrateIons Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.concentrateIons.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL BOUNDARY FORCES ACTIVE Info: TCL BOUNDARY FORCES SCRIPT set sphereCenter "0.0 0.0 0.0" set sphereRadius 10.0 set maxForce 5.0 set pdbSource waterbox40-0.2M.pdb set tclBCScript concentrateIons.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 32 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-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 1163197009 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./waterbox40-0.2M.pdb Info: STRUCTURE FILE ./waterbox40-0.2M.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ./par_all27_prot_na.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ./eq03.waterbox40-0.2M.restart.coor Info: SUMMARY OF PARAMETERS: Info: 250 BONDS Info: 622 ANGLES Info: 1049 DIHEDRAL Info: 73 IMPROPER Info: 0 CROSSTERM Info: 130 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 5915 ATOMS Info: 3934 BONDS Info: 1967 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 17745 DEGREES OF FREEDOM Info: 1981 HYDROGEN GROUPS Info: TOTAL MASS = 35958.2 amu Info: TOTAL CHARGE = 0 e Info: ***************************** Info: Entering startup phase 0 with 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 0.0492395 0.0480694 0.0729626 Info: LARGEST PATCH (0) HAS 5915 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. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1822.0932 1115.9292 0.0000 0.0000 -26125.2310 2834.9157 0.0000 0.0000 5065.9007 -15286.3920 287.3234 -15203.9062 -15203.9062 287.3234 2785.1780 112.0509 56984.3996 2785.1780 112.0509 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 1 CPUs 0.207327 s/step 2.39961 days/ns 27636 kB memory TIMING: 100 CPU: 21.73, 0.2072/step Wall: 22.1868, 0.210245/step, 1.45419 hours remaining, 27636 kB of memory in use. ENERGY: 100 1787.7106 1081.2915 0.0000 0.0000 -26104.1367 2830.9663 0.0000 0.0000 5135.2657 -15268.9027 291.2576 -15187.4939 -15184.6850 290.0763 3021.1079 133.3864 56984.3996 22.8069 26.7183 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 Info: Initial time: 1 CPUs 0.208404 s/step 2.41208 days/ns 28916 kB memory TIMING: 200 CPU: 42.45, 0.2072/step Wall: 43.3186, 0.211318/step, 1.45575 hours remaining, 28916 kB of memory in use. ENERGY: 200 1794.1343 1077.4615 0.0000 0.0000 -26044.9974 2796.3884 0.0000 0.0000 5117.0006 -15260.0126 290.2217 -15177.1600 -15180.9356 291.6763 3051.7405 16.4180 56984.3996 -178.5053 -173.0857 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 Info: Initial time: 1 CPUs 0.20787 s/step 2.4059 days/ns 29012 kB memory TIMING: 300 CPU: 63.08, 0.2063/step Wall: 64.3977, 0.210791/step, 1.44626 hours remaining, 29012 kB of memory in use. ENERGY: 300 1819.7397 1111.5166 0.0000 0.0000 -26113.3044 2737.9771 0.0000 0.0000 5221.5602 -15222.5107 296.1520 -15141.1706 -15138.4662 292.6643 2697.8249 -333.6621 56984.3996 -3.6793 -7.0388 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 Info: Benchmark time: 1 CPUs 0.207057 s/step 2.39649 days/ns 29104 kB memory TIMING: 400 CPU: 83.66, 0.2058/step Wall: 85.4024, 0.210047/step, 1.43532 hours remaining, 29104 kB of memory in use. ENERGY: 400 1796.5727 1111.1914 0.0000 0.0000 -26045.1428 2740.6831 0.0000 0.0000 5189.6032 -15207.0924 294.3395 -15124.8533 -15125.5448 292.1104 2948.1135 -234.3186 56984.3996 -105.3981 -108.3181 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 Info: Benchmark time: 1 CPUs 0.20553 s/step 2.37882 days/ns 29380 kB memory TIMING: 500 CPU: 104.14, 0.2048/step Wall: 105.956, 0.205536/step, 1.39879 hours remaining, 29380 kB of memory in use. ENERGY: 500 1821.7952 1082.4303 0.0000 0.0000 -25860.9360 2686.2888 0.0000 0.0000 5084.0970 -15186.3247 288.3555 -15103.6608 -15107.0443 292.4053 2549.2636 -378.9349 56984.3996 -360.0610 -360.5255 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 Info: Benchmark time: 1 CPUs 0.207631 s/step 2.40313 days/ns 29520 kB memory TIMING: 600 CPU: 124.55, 0.2041/step Wall: 126.72, 0.207637/step, 1.40732 hours remaining, 29520 kB of memory in use. ENERGY: 600 1790.3870 1099.3106 0.0000 0.0000 -25973.2114 2774.5600 0.0000 0.0000 5164.0530 -15144.9008 292.8904 -15063.1966 -15061.6862 290.2263 3101.8189 -22.9608 56984.3996 -47.5726 -47.2877 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 TIMING: 700 CPU: 144.95, 0.204/step Wall: 147.69, 0.209706/step, 1.41552 hours remaining, 29520 kB of memory in use. ENERGY: 700 1816.2260 1118.1500 0.0000 0.0000 -26079.8736 2815.0859 0.0000 0.0000 5202.1065 -15128.3051 295.0486 -15046.5891 -15044.6600 293.0261 2989.8590 94.1143 56984.3996 21.6397 29.8197 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 TIMING: 800 CPU: 165.33, 0.2038/step Wall: 168.258, 0.205673/step, 1.38258 hours remaining, 29660 kB of memory in use. ENERGY: 800 1841.2912 1074.7743 0.0000 0.0000 -25898.6544 2683.0080 0.0000 0.0000 5154.9231 -15144.6579 292.3725 -15062.1388 -15063.3576 293.5137 2373.4044 -425.9495 56984.3996 -211.2532 -210.9653 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 TIMING: 900 CPU: 185.65, 0.2032/step Wall: 188.781, 0.205233/step, 1.37392 hours remaining, 29796 kB of memory in use. ENERGY: 900 1748.3865 1082.7554 0.0000 0.0000 -25969.1779 2765.1031 0.0000 0.0000 5213.2577 -15159.6752 295.6811 -15078.4279 -15074.3148 292.3008 3241.7433 12.0100 56984.3996 -247.7840 -249.5494 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 TIMING: 1000 CPU: 205.85, 0.202/step Wall: 209.296, 0.205147/step, 1.36765 hours remaining, 29796 kB of memory 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 1826.6510 1151.2962 0.0000 0.0000 -26155.7220 2829.7139 0.0000 0.0000 5218.5077 -15129.5532 295.9789 -15046.2117 -15050.4679 297.6129 3178.6041 126.7526 56984.3996 225.3005 222.5457 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 TIMING: 1100 CPU: 226.09, 0.2024/step Wall: 229.86, 0.205647/step, 1.36527 hours remaining, 29796 kB of memory in use. ENERGY: 1100 1820.1277 1090.3543 0.0000 0.0000 -26107.9757 2858.4675 0.0000 0.0000 5175.2172 -15163.8091 293.5236 -15081.2112 -15081.5741 297.6357 3194.8736 344.4792 56984.3996 -8.2461 -12.4338 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 TIMING: 1200 CPU: 246.33, 0.2024/step Wall: 250.433, 0.205727/step, 1.36009 hours remaining, 29936 kB of memory in use. ENERGY: 1200 1814.7193 1086.6160 0.0000 0.0000 -26237.0151 2998.1356 0.0000 0.0000 5183.3858 -15154.1584 293.9869 -15070.9217 -15073.3732 294.4961 3768.7819 965.2845 56984.3996 388.1628 392.0175 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 TIMING: 1300 CPU: 266.56, 0.2023/step Wall: 270.949, 0.205163/step, 1.35066 hours remaining, 29936 kB of memory in use. ENERGY: 1300 1811.3089 1148.7587 0.0000 0.0000 -26196.6130 2889.0661 0.0000 0.0000 5211.0746 -15136.4047 295.5573 -15054.3155 -15051.9040 296.2879 3355.4910 467.5669 56984.3996 760.9211 762.8903 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 TIMING: 1400 CPU: 286.82, 0.2026/step Wall: 291.598, 0.206484/step, 1.35362 hours remaining, 29936 kB of memory in use. ENERGY: 1400 1823.5528 1132.7859 0.0000 0.0000 -26082.2069 2837.7371 0.0000 0.0000 5189.5514 -15098.5797 294.3366 -15016.1915 -15016.0066 295.0120 3124.4098 249.1528 56984.3996 295.7498 289.2428 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 TIMING: 1500 CPU: 307.29, 0.2047/step Wall: 312.179, 0.20581/step, 1.34348 hours remaining, 29936 kB of memory in use. ENERGY: 1500 1833.7266 1086.3641 0.0000 0.0000 -25905.0363 2733.9410 0.0000 0.0000 5172.2516 -15078.7531 293.3554 -14995.8712 -14998.1402 294.8472 2339.5787 -64.1910 56984.3996 196.4852 201.0639 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 TIMING: 1600 CPU: 327.68, 0.2039/step Wall: 332.685, 0.205056/step, 1.33287 hours remaining, 29936 kB of memory in use. ENERGY: 1600 1829.0597 1097.2316 0.0000 0.0000 -25874.1234 2746.3148 0.0000 0.0000 5169.7769 -15031.7404 293.2150 -14949.4644 -14949.7626 296.2205 2519.8284 20.2925 56984.3996 -85.5658 -82.0813 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 TIMING: 1700 CPU: 348.11, 0.2043/step Wall: 353.21, 0.205258/step, 1.32847 hours remaining, 29936 kB of memory in use. ENERGY: 1700 1819.6769 1098.8768 0.0000 0.0000 -25907.0943 2719.1018 0.0000 0.0000 5220.6383 -15048.8004 296.0997 -14966.7472 -14967.0971 297.8840 2577.9712 -156.8506 56984.3996 -77.7589 -80.6723 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 TIMING: 1800 CPU: 368.53, 0.2042/step Wall: 373.744, 0.205336/step, 1.32327 hours remaining, 29936 kB of memory in use. ENERGY: 1800 1810.3142 1081.1174 0.0000 0.0000 -25939.3806 2808.5848 0.0000 0.0000 5205.2835 -15034.0807 295.2288 -14952.0371 -14952.4642 296.5179 3361.6403 385.4493 56984.3996 57.7037 53.5613 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 TIMING: 1900 CPU: 388.94, 0.2041/step Wall: 394.249, 0.205054/step, 1.31576 hours remaining, 29936 kB of memory in use. ENERGY: 1900 1775.0958 1090.0067 0.0000 0.0000 -25894.8391 2748.0443 0.0000 0.0000 5243.9996 -15037.6926 297.4247 -14956.9466 -14952.7875 296.4868 3048.0069 41.6185 56984.3996 -3.4893 -8.2338 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 TIMING: 2000 CPU: 409.35, 0.2041/step Wall: 414.906, 0.206563/step, 1.31971 hours remaining, 29936 kB of memory 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 1803.0305 1076.3526 0.0000 0.0000 -26058.4999 2893.2901 0.0000 0.0000 5243.4129 -15042.4139 297.3914 -14959.6332 -14963.3274 296.4597 3669.1666 638.0559 56984.3996 206.9664 206.7911 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 TIMING: 2100 CPU: 429.75, 0.204/step Wall: 435.411, 0.205058/step, 1.3044 hours remaining, 29936 kB of memory in use. ENERGY: 2100 1774.8688 1082.3081 0.0000 0.0000 -26001.1801 2839.3391 0.0000 0.0000 5243.2239 -15061.4401 297.3807 -14979.7482 -14977.6789 296.9722 3280.9128 387.8685 56984.3996 650.0432 650.8410 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 TIMING: 2200 CPU: 450.14, 0.2039/step Wall: 455.866, 0.204549/step, 1.29548 hours remaining, 29936 kB of memory in use. ENERGY: 2200 1770.4787 1073.2663 0.0000 0.0000 -25882.8771 2738.7310 0.0000 0.0000 5242.5841 -15057.8171 297.3444 -14976.9917 -14973.2285 296.5165 3149.6935 13.0576 56984.3996 60.6945 59.8823 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 TIMING: 2300 CPU: 470.53, 0.2039/step Wall: 476.331, 0.204643/step, 1.29039 hours remaining, 30076 kB of memory in use. ENERGY: 2300 1794.0553 1065.3779 0.0000 0.0000 -25843.9979 2758.8164 0.0000 0.0000 5168.5083 -15057.2400 293.1430 -14976.2100 -14975.0207 295.1420 3154.4721 142.9597 56984.3996 -57.5617 -54.1155 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 TIMING: 2400 CPU: 490.97, 0.2044/step Wall: 496.846, 0.205151/step, 1.28789 hours remaining, 30076 kB of memory in use. ENERGY: 2400 1788.8316 1108.0596 0.0000 0.0000 -25920.2201 2815.3104 0.0000 0.0000 5155.0112 -15053.0074 292.3775 -14971.5472 -14972.2887 293.5254 3193.7331 383.9508 56984.3996 226.3344 223.4834 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 TIMING: 2500 CPU: 511.37, 0.204/step Wall: 517.368, 0.205219/step, 1.28262 hours remaining, 30076 kB of memory in use. ENERGY: 2500 1806.0372 1087.4607 0.0000 0.0000 -26017.2360 2859.6368 0.0000 0.0000 5230.6436 -15033.4577 296.6672 -14951.5791 -14953.5334 295.6941 3126.2680 559.1866 56984.3996 514.3959 518.5479 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 TIMING: 2600 CPU: 531.78, 0.2041/step Wall: 537.924, 0.205562/step, 1.27905 hours remaining, 30076 kB of memory in use. ENERGY: 2600 1746.1127 1064.4747 0.0000 0.0000 -25742.3702 2651.6576 0.0000 0.0000 5251.5705 -15028.5547 297.8541 -14949.0694 -14943.7690 295.5657 2334.6615 -350.9729 56984.3996 307.4361 311.4821 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 TIMING: 2700 CPU: 552.24, 0.2046/step Wall: 559.006, 0.210822/step, 1.30592 hours remaining, 30076 kB of memory in use. ENERGY: 2700 1795.5505 1052.5524 0.0000 0.0000 -25773.7584 2742.1233 0.0000 0.0000 5167.4753 -15016.0568 293.0845 -14935.2817 -14935.6887 294.5491 3242.2554 226.5884 56984.3996 -85.6325 -85.0302 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 TIMING: 2800 CPU: 572.65, 0.2041/step Wall: 579.598, 0.205919/step, 1.26983 hours remaining, 30216 kB of memory in use. ENERGY: 2800 1808.7558 1070.6891 0.0000 0.0000 -25923.1462 2872.3416 0.0000 0.0000 5149.2901 -15022.0696 292.0530 -14940.2345 -14942.8682 296.0305 3311.7044 658.4449 56984.3996 239.9110 240.9016 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 TIMING: 2900 CPU: 593.07, 0.2042/step Wall: 600.146, 0.205482/step, 1.26143 hours remaining, 30352 kB of memory in use. ENERGY: 2900 1781.7863 1146.8649 0.0000 0.0000 -25920.9577 2728.8613 0.0000 0.0000 5244.6831 -15018.7621 297.4635 -14938.6672 -14935.1633 296.7090 2587.1507 -109.7574 56984.3996 105.3100 102.9886 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 TIMING: 3000 CPU: 613.49, 0.2042/step Wall: 620.604, 0.204578/step, 1.2502 hours remaining, 30352 kB of memory 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 1791.9606 1020.6993 0.0000 0.0000 -25775.3282 2700.5402 0.0000 0.0000 5260.0900 -15002.0380 298.3373 -14920.7199 -14921.5572 296.3478 2609.6673 -55.5946 56984.3996 101.6328 103.9528 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 TIMING: 3100 CPU: 633.9, 0.2041/step Wall: 641.056, 0.20452/step, 1.24416 hours remaining, 30352 kB of memory in use. ENERGY: 3100 1809.7404 1094.2920 0.0000 0.0000 -25854.9722 2784.9185 0.0000 0.0000 5176.8707 -14989.1506 293.6173 -14908.7528 -14905.4437 297.6646 2787.4499 261.0033 56984.3996 290.7740 289.5977 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 TIMING: 3200 CPU: 654.32, 0.2042/step Wall: 661.614, 0.205579/step, 1.2449 hours remaining, 30352 kB of memory in use. ENERGY: 3200 1816.6965 1075.8108 0.0000 0.0000 -25861.3817 2751.5912 0.0000 0.0000 5234.2230 -14983.0601 296.8702 -14903.6619 -14897.5327 298.0647 2461.7349 71.6404 56984.3996 -23.6211 -22.6506 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 TIMING: 3300 CPU: 674.75, 0.2043/step Wall: 682.134, 0.205203/step, 1.23692 hours remaining, 30352 kB of memory in use. ENERGY: 3300 1775.6980 1077.5428 0.0000 0.0000 -25764.1773 2683.6505 0.0000 0.0000 5248.1942 -14979.0917 297.6626 -14898.9842 -14895.9149 295.8916 2334.0433 -143.1581 56984.3996 142.2746 148.3336 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 TIMING: 3400 CPU: 695.13, 0.2038/step Wall: 702.549, 0.204147/step, 1.22488 hours remaining, 30352 kB of memory in use. ENERGY: 3400 1789.0447 1070.8509 0.0000 0.0000 -25823.7697 2793.4280 0.0000 0.0000 5167.2943 -15003.1516 293.0742 -14923.4641 -14919.1337 294.8902 2931.5216 347.8668 56984.3996 69.9975 69.5133 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 TIMING: 3500 CPU: 715.5, 0.2037/step Wall: 722.971, 0.204222/step, 1.21966 hours remaining, 30352 kB of memory in use. ENERGY: 3500 1767.9024 1086.2886 0.0000 0.0000 -25792.4362 2734.7723 0.0000 0.0000 5178.2997 -15025.1731 293.6984 -14946.0676 -14938.4479 295.7209 2525.8726 94.5353 56984.3996 -11.2608 -11.8347 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 TIMING: 3600 CPU: 735.93, 0.2043/step Wall: 743.528, 0.205573/step, 1.22202 hours remaining, 30352 kB of memory in use. ENERGY: 3600 1798.6666 1137.0184 0.0000 0.0000 -25838.9296 2749.1903 0.0000 0.0000 5138.7396 -15015.3147 291.4547 -14934.2035 -14935.6072 295.0183 2692.1225 106.4855 56984.3996 -98.8732 -96.9154 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 TIMING: 3700 CPU: 756.33, 0.204/step Wall: 764.01, 0.20482/step, 1.21185 hours remaining, 30352 kB of memory in use. ENERGY: 3700 1785.0477 1091.6304 0.0000 0.0000 -25814.1337 2744.9445 0.0000 0.0000 5198.7250 -14993.7861 294.8569 -14914.5736 -14908.7086 294.2327 2510.9349 164.8042 56984.3996 139.2580 130.9486 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 TIMING: 3800 CPU: 776.79, 0.2046/step Wall: 784.501, 0.204905/step, 1.20666 hours remaining, 30352 kB of memory in use. ENERGY: 3800 1833.6542 1062.8766 0.0000 0.0000 -25807.4960 2677.4824 0.0000 0.0000 5225.6585 -15007.8243 296.3844 -14927.7502 -14925.0008 295.2631 1303.8582 -289.2934 56984.3996 -92.9417 -85.2866 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 TIMING: 3900 CPU: 797.21, 0.2042/step Wall: 805.097, 0.205962/step, 1.20717 hours remaining, 30352 kB of memory in use. ENERGY: 3900 1812.3296 1072.0965 0.0000 0.0000 -25782.6680 2712.0741 0.0000 0.0000 5179.5666 -15006.6012 293.7702 -14928.0298 -14919.6666 294.2044 1720.0995 -26.6692 56984.3996 -33.3035 -27.9643 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 TIMING: 4000 CPU: 817.67, 0.2046/step Wall: 825.612, 0.205147/step, 1.19669 hours remaining, 30352 kB of memory 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 1873.2011 1065.4040 0.0000 0.0000 -25799.4800 2636.6710 0.0000 0.0000 5213.6284 -15010.5755 295.7021 -14930.2367 -14928.8904 294.5152 1430.1869 -531.9007 56984.3996 -209.6543 -210.8946 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 TIMING: 4100 CPU: 838.12, 0.2045/step Wall: 846.165, 0.205537/step, 1.19326 hours remaining, 30352 kB of memory in use. ENERGY: 4100 1826.9643 1084.7317 0.0000 0.0000 -26026.4722 2842.8901 0.0000 0.0000 5279.0799 -14992.8063 299.4144 -14913.2083 -14908.3875 297.0939 2311.0827 424.9133 56984.3996 41.1101 46.1710 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 TIMING: 4200 CPU: 858.58, 0.2046/step Wall: 866.669, 0.205041/step, 1.18468 hours remaining, 30352 kB of memory in use. ENERGY: 4200 1860.4296 1034.6045 0.0000 0.0000 -25963.0121 2857.1554 0.0000 0.0000 5223.0643 -14987.7584 296.2373 -14908.0970 -14902.2262 298.4794 2383.2605 557.3995 56984.3996 393.5044 389.5330 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 TIMING: 4300 CPU: 879.06, 0.2048/step Wall: 887.569, 0.208995/step, 1.20172 hours remaining, 30352 kB of memory in use. ENERGY: 4300 1830.1821 1098.5662 0.0000 0.0000 -25986.9663 2762.3040 0.0000 0.0000 5290.9867 -15004.9274 300.0897 -14924.7233 -14920.6066 300.0941 1943.7854 106.7727 56984.3996 370.3105 370.2493 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 TIMING: 4400 CPU: 899.62, 0.2056/step Wall: 908.555, 0.209865/step, 1.2009 hours remaining, 30352 kB of memory in use. ENERGY: 4400 1811.6948 1054.7436 0.0000 0.0000 -25902.9034 2776.3851 0.0000 0.0000 5285.0938 -14974.9861 299.7554 -14896.1279 -14887.4551 297.3521 2069.9537 260.9691 56984.3996 386.0294 385.6255 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 TIMING: 4500 CPU: 920.07, 0.2045/step Wall: 929.082, 0.205266/step, 1.16887 hours remaining, 30352 kB of memory in use. ENERGY: 4500 1872.9855 1093.1446 0.0000 0.0000 -25948.8213 2775.4087 0.0000 0.0000 5211.6682 -14995.6143 295.5910 -14914.7566 -14912.6516 297.8940 1925.6372 190.9846 56984.3996 325.9703 331.8765 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 TIMING: 4600 CPU: 940.51, 0.2044/step Wall: 949.656, 0.205739/step, 1.16586 hours remaining, 30352 kB of memory in use. ENERGY: 4600 1776.7901 1077.3393 0.0000 0.0000 -25854.2048 2743.7491 0.0000 0.0000 5295.1490 -14961.1773 300.3257 -14882.3715 -14872.6137 297.7293 2409.3493 136.1213 56984.3996 313.6939 306.6291 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 TIMING: 4700 CPU: 960.96, 0.2045/step Wall: 970.162, 0.20506/step, 1.15631 hours remaining, 30352 kB of memory in use. ENERGY: 4700 1832.0242 1073.3267 0.0000 0.0000 -25902.1250 2833.6204 0.0000 0.0000 5202.1494 -14961.0044 295.0511 -14881.2409 -14876.4370 298.3061 2982.7548 583.1642 56984.3996 284.6357 283.6029 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 TIMING: 4800 CPU: 981.4, 0.2044/step Wall: 990.668, 0.205061/step, 1.15062 hours remaining, 30352 kB of memory in use. ENERGY: 4800 1817.8337 1101.0907 0.0000 0.0000 -25800.9352 2697.4972 0.0000 0.0000 5227.2260 -14957.2876 296.4733 -14876.9422 -14874.8684 298.0944 2460.9652 -3.5874 56984.3996 295.0318 284.9779 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 TIMING: 4900 CPU: 1001.83, 0.2043/step Wall: 1011.22, 0.205509/step, 1.14743 hours remaining, 30352 kB of memory in use. ENERGY: 4900 1798.9477 1003.9488 0.0000 0.0000 -25732.6562 2749.5270 0.0000 0.0000 5236.4263 -14943.8063 296.9952 -14863.7021 -14860.7661 296.1386 2924.7266 385.4069 56984.3996 99.0188 98.9157 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 TIMING: 5000 CPU: 1022.26, 0.2043/step Wall: 1031.79, 0.20574/step, 1.143 hours remaining, 30492 kB of memory 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 1819.5411 1111.5277 0.0000 0.0000 -25971.8099 2873.4871 0.0000 0.0000 5205.6142 -14961.6398 295.2476 -14879.5239 -14882.9673 299.3396 3152.6433 721.1907 56984.3996 605.2193 606.6814 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 TIMING: 5100 CPU: 1042.69, 0.2043/step Wall: 1052.28, 0.204839/step, 1.1323 hours remaining, 30492 kB of memory in use. ENERGY: 5100 1784.2147 1067.7943 0.0000 0.0000 -25767.8221 2788.7894 0.0000 0.0000 5176.9859 -14950.0378 293.6239 -14869.1598 -14868.2649 297.3004 2860.8384 454.6569 56984.3996 245.7785 243.6453 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 TIMING: 5200 CPU: 1063.09, 0.204/step Wall: 1072.77, 0.204956/step, 1.12726 hours remaining, 30492 kB of memory in use. ENERGY: 5200 1807.2253 1006.1962 0.0000 0.0000 -25659.9665 2719.1928 0.0000 0.0000 5222.4891 -14904.8630 296.2047 -14823.9212 -14823.2231 296.1352 2910.7427 230.5244 56984.3996 240.7328 245.8081 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 TIMING: 5300 CPU: 1083.5, 0.2041/step Wall: 1093.3, 0.205256/step, 1.1232 hours remaining, 30492 kB of memory in use. ENERGY: 5300 1783.7886 1074.4361 0.0000 0.0000 -25819.0976 2796.5517 0.0000 0.0000 5238.1040 -14926.2172 297.0903 -14844.9967 -14844.9649 296.4643 3403.6087 437.9701 56984.3996 311.8078 317.2680 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 TIMING: 5400 CPU: 1103.97, 0.2047/step Wall: 1113.81, 0.205115/step, 1.11674 hours remaining, 30492 kB of memory in use. ENERGY: 5400 1776.9094 1032.6517 0.0000 0.0000 -25676.9061 2738.5557 0.0000 0.0000 5211.4451 -14917.3442 295.5783 -14834.1413 -14842.8286 298.3162 3910.8455 304.2576 56984.3996 156.0425 149.9622 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 TIMING: 5500 CPU: 1124.38, 0.2041/step Wall: 1134.34, 0.205302/step, 1.11205 hours remaining, 30492 kB of memory in use. ENERGY: 5500 1778.9540 1063.3632 0.0000 0.0000 -25769.8830 2806.3240 0.0000 0.0000 5201.8138 -14919.4280 295.0320 -14837.3514 -14841.6626 296.5383 4189.5474 600.4826 56984.3996 318.1021 310.7475 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 TIMING: 5600 CPU: 1144.82, 0.2044/step Wall: 1154.87, 0.205257/step, 1.10611 hours remaining, 30492 kB of memory in use. ENERGY: 5600 1751.6651 1063.8112 0.0000 0.0000 -25709.0259 2710.7870 0.0000 0.0000 5262.0595 -14920.7031 298.4490 -14840.2109 -14838.8144 297.1258 3636.5370 100.5833 56984.3996 379.0087 378.5320 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 TIMING: 5700 CPU: 1165.26, 0.2044/step Wall: 1175.45, 0.205844/step, 1.10355 hours remaining, 30632 kB of memory in use. ENERGY: 5700 1762.8305 1072.5168 0.0000 0.0000 -25709.9217 2690.1305 0.0000 0.0000 5238.8857 -14945.5581 297.1347 -14864.5591 -14865.1800 296.9174 3081.0413 27.2387 56984.3996 86.4712 82.9292 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 TIMING: 5800 CPU: 1185.72, 0.2046/step Wall: 1195.94, 0.204888/step, 1.09273 hours remaining, 30632 kB of memory in use. ENERGY: 5800 1762.4600 1065.5256 0.0000 0.0000 -25826.1593 2770.5681 0.0000 0.0000 5302.9345 -14924.6711 300.7673 -14844.1518 -14842.4203 298.2993 3227.8801 322.0939 56984.3996 254.2578 260.9622 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 TIMING: 5900 CPU: 1206.16, 0.2044/step Wall: 1216.54, 0.205971/step, 1.09279 hours remaining, 30632 kB of memory in use. ENERGY: 5900 1823.1796 1062.4695 0.0000 0.0000 -25810.9383 2767.0651 0.0000 0.0000 5208.5156 -14949.7085 295.4122 -14866.7108 -14872.1215 297.4100 2988.4973 308.3791 56984.3996 253.1484 262.0266 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 TIMING: 6000 CPU: 1226.59, 0.2043/step Wall: 1237.12, 0.205801/step, 1.08617 hours remaining, 30632 kB of memory 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 1769.3119 1154.9992 0.0000 0.0000 -25931.7977 2784.5087 0.0000 0.0000 5242.5159 -14980.4619 297.3405 -14900.5702 -14894.2772 297.0729 2950.0098 207.0434 56984.3996 354.3385 357.1869 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 TIMING: 6100 CPU: 1247.01, 0.2042/step Wall: 1257.7, 0.205847/step, 1.0807 hours remaining, 30632 kB of memory in use. ENERGY: 6100 1777.6496 1044.5552 0.0000 0.0000 -25802.1494 2765.2562 0.0000 0.0000 5247.3025 -14967.3858 297.6120 -14885.4006 -14886.9957 297.8124 3527.9364 273.8807 56984.3996 376.4069 368.0967 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 TIMING: 6200 CPU: 1267.41, 0.204/step Wall: 1278.17, 0.204657/step, 1.06876 hours remaining, 30632 kB of memory in use. ENERGY: 6200 1758.0593 1111.6607 0.0000 0.0000 -25708.2541 2635.6089 0.0000 0.0000 5236.4763 -14966.4490 296.9980 -14885.1891 -14885.6583 296.5929 3156.5742 -311.8384 56984.3996 -84.6699 -82.2813 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 TIMING: 6300 CPU: 1287.79, 0.2038/step Wall: 1298.59, 0.204232/step, 1.06087 hours remaining, 30632 kB of memory in use. ENERGY: 6300 1757.4173 1075.2244 0.0000 0.0000 -25729.5505 2753.9954 0.0000 0.0000 5172.5784 -14970.3350 293.3739 -14889.2401 -14889.7422 297.2938 3730.1473 285.8443 56984.3996 -61.8409 -64.8456 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 TIMING: 6400 CPU: 1308.21, 0.2042/step Wall: 1319.06, 0.204731/step, 1.05778 hours remaining, 30632 kB of memory in use. ENERGY: 6400 1733.6235 1115.1445 0.0000 0.0000 -25661.1800 2680.6842 0.0000 0.0000 5166.2677 -14965.4601 293.0160 -14883.7123 -14886.0715 295.4920 3149.0406 -64.9139 56984.3996 37.1886 42.6078 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 TIMING: 6500 CPU: 1328.66, 0.2045/step Wall: 1339.59, 0.20524/step, 1.05471 hours remaining, 30632 kB of memory in use. ENERGY: 6500 1780.3621 1086.6553 0.0000 0.0000 -25812.7415 2749.9460 0.0000 0.0000 5246.4004 -14949.3778 297.5609 -14866.3979 -14872.9853 297.6640 3404.0452 100.3104 56984.3996 -65.1855 -66.2459 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 TIMING: 6600 CPU: 1349.11, 0.2045/step Wall: 1360.19, 0.20601/step, 1.05294 hours remaining, 30632 kB of memory in use. ENERGY: 6600 1758.9484 1110.9753 0.0000 0.0000 -25682.2579 2705.7853 0.0000 0.0000 5154.5294 -14952.0195 292.3502 -14869.8486 -14873.9204 297.7540 3575.0404 46.8099 56984.3996 -88.3437 -88.1030 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 TIMING: 6700 CPU: 1369.53, 0.2042/step Wall: 1380.66, 0.204693/step, 1.04052 hours remaining, 30632 kB of memory in use. ENERGY: 6700 1737.6706 1074.1865 0.0000 0.0000 -25687.6851 2718.2500 0.0000 0.0000 5189.4653 -14968.1127 294.3317 -14885.5284 -14891.1759 293.6836 3710.5828 32.8282 56984.3996 -93.0937 -93.0754 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 TIMING: 6800 CPU: 1390.01, 0.2048/step Wall: 1401.24, 0.205836/step, 1.04061 hours remaining, 30632 kB of memory in use. ENERGY: 6800 1753.5868 1087.6720 0.0000 0.0000 -25681.6528 2633.9772 0.0000 0.0000 5254.6680 -14951.7488 298.0298 -14869.8528 -14872.7421 296.5881 3376.9175 -351.1841 56984.3996 -132.5631 -141.6601 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 TIMING: 6900 CPU: 1410.47, 0.2046/step Wall: 1421.78, 0.205442/step, 1.03292 hours remaining, 30632 kB of memory in use. ENERGY: 6900 1756.6231 1105.4250 0.0000 0.0000 -25637.5086 2663.2372 0.0000 0.0000 5178.0164 -14934.2070 293.6823 -14851.4677 -14858.7895 295.3002 3342.0773 -183.8987 56984.3996 -315.6216 -316.1700 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 TIMING: 7000 CPU: 1430.92, 0.2045/step Wall: 1442.31, 0.205225/step, 1.02613 hours remaining, 30632 kB of memory 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 1743.5499 1048.9013 0.0000 0.0000 -25777.7026 2783.9513 0.0000 0.0000 5264.7279 -14936.5721 298.6003 -14855.2996 -14856.0205 295.9063 3801.3347 408.1278 56984.3996 -177.3607 -177.5632 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 TIMING: 7100 CPU: 1451.34, 0.2042/step Wall: 1462.78, 0.204687/step, 1.01775 hours remaining, 30632 kB of memory in use. ENERGY: 7100 1839.0099 1062.9754 0.0000 0.0000 -25854.5257 2760.3144 0.0000 0.0000 5305.7965 -14886.4295 300.9296 -14803.6836 -14808.4213 297.7309 3364.5086 261.4730 56984.3996 470.9560 473.3726 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 TIMING: 7200 CPU: 1471.78, 0.2044/step Wall: 1483.26, 0.204836/step, 1.0128 hours remaining, 30632 kB of memory in use. ENERGY: 7200 1800.1819 1092.9652 0.0000 0.0000 -25794.0094 2729.3691 0.0000 0.0000 5269.8279 -14901.6653 298.8896 -14819.9311 -14819.7414 299.5709 3253.2848 169.0552 56984.3996 443.2162 443.3710 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 TIMING: 7300 CPU: 1492.24, 0.2046/step Wall: 1503.76, 0.205011/step, 1.00797 hours remaining, 30632 kB of memory in use. ENERGY: 7300 1773.2703 1087.3121 0.0000 0.0000 -25769.5570 2796.7823 0.0000 0.0000 5190.6749 -14921.5175 294.4003 -14839.3375 -14840.4207 296.3704 3590.8370 482.3177 56984.3996 305.2288 300.6650 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 TIMING: 7400 CPU: 1512.67, 0.2043/step Wall: 1524.3, 0.205354/step, 1.00395 hours remaining, 30632 kB of memory in use. ENERGY: 7400 1785.2694 1017.1904 0.0000 0.0000 -25670.7410 2717.5233 0.0000 0.0000 5205.1397 -14945.6182 295.2207 -14863.2979 -14866.7049 296.3334 3337.9367 182.8382 56984.3996 65.0111 65.6483 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 TIMING: 7500 CPU: 1533.12, 0.2045/step Wall: 1544.81, 0.20517/step, 0.997354 hours remaining, 30632 kB of memory in use. ENERGY: 7500 1820.5496 1085.7704 0.0000 0.0000 -25784.5939 2686.0605 0.0000 0.0000 5277.5893 -14914.6241 299.3298 -14833.3418 -14833.6848 298.5158 2926.5526 -55.2970 56984.3996 -142.0902 -134.5464 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 TIMING: 7600 CPU: 1553.55, 0.2043/step Wall: 1565.37, 0.205529/step, 0.993391 hours remaining, 30632 kB of memory in use. ENERGY: 7600 1789.2623 1064.3558 0.0000 0.0000 -25837.6187 2782.7359 0.0000 0.0000 5266.7872 -14934.4776 298.7171 -14852.5726 -14854.7534 298.4511 3133.6594 312.0461 56984.3996 343.1157 343.2963 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 TIMING: 7700 CPU: 1574.03, 0.2048/step Wall: 1585.9, 0.205323/step, 0.986691 hours remaining, 30632 kB of memory in use. ENERGY: 7700 1818.4338 1033.0666 0.0000 0.0000 -25833.2949 2823.5994 0.0000 0.0000 5246.8463 -14911.3488 297.5862 -14829.1356 -14832.4418 299.0407 3319.2423 590.4493 56984.3996 283.6809 287.0932 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 TIMING: 7800 CPU: 1594.46, 0.2043/step Wall: 1606.42, 0.205242/step, 0.980599 hours remaining, 30632 kB of memory in use. ENERGY: 7800 1746.5976 1073.1834 0.0000 0.0000 -25818.3739 2793.6029 0.0000 0.0000 5291.8560 -14913.1341 300.1390 -14833.4166 -14826.4268 296.7598 3209.6613 430.9748 56984.3996 336.1168 335.5947 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 TIMING: 7900 CPU: 1614.92, 0.2046/step Wall: 1626.97, 0.205435/step, 0.975817 hours remaining, 30632 kB of memory in use. ENERGY: 7900 1864.2418 1098.4068 0.0000 0.0000 -25927.1034 2828.2163 0.0000 0.0000 5213.0542 -14923.1843 295.6696 -14841.3455 -14842.0560 297.5885 2920.4712 486.9637 56984.3996 545.6772 543.0384 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 TIMING: 8000 CPU: 1635.36, 0.2044/step Wall: 1647.49, 0.205233/step, 0.969158 hours remaining, 30632 kB of memory 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 1791.6248 985.1446 0.0000 0.0000 -25654.1607 2700.5220 0.0000 0.0000 5257.4195 -14919.4498 298.1858 -14839.6365 -14833.2294 298.4596 2515.9453 39.9120 56984.3996 79.0421 80.1888 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 TIMING: 8100 CPU: 1655.8, 0.2044/step Wall: 1668.16, 0.206734/step, 0.970502 hours remaining, 30632 kB of memory in use. ENERGY: 8100 1842.9507 1048.1586 0.0000 0.0000 -25826.9174 2696.0605 0.0000 0.0000 5315.9918 -14923.7559 301.5079 -14842.6538 -14841.0363 298.0252 2257.5363 -128.7076 56984.3996 -20.9822 -10.5849 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 TIMING: 8200 CPU: 1676.27, 0.2047/step Wall: 1688.74, 0.205772/step, 0.960268 hours remaining, 30632 kB of memory in use. ENERGY: 8200 1832.5013 1125.9940 0.0000 0.0000 -25877.9336 2817.3896 0.0000 0.0000 5184.9668 -14917.0819 294.0765 -14836.1275 -14834.7803 297.7607 2474.4946 551.5930 56984.3996 203.0718 200.2268 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 TIMING: 8300 CPU: 1696.75, 0.2048/step Wall: 1709.58, 0.20843/step, 0.966884 hours remaining, 30632 kB of memory in use. ENERGY: 8300 1828.7896 1053.6644 0.0000 0.0000 -25896.1616 2808.0375 0.0000 0.0000 5284.5838 -14921.0863 299.7265 -14840.1844 -14837.4802 300.7615 2762.1905 454.6876 56984.3996 565.0810 561.7393 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 TIMING: 8400 CPU: 1717.34, 0.2059/step Wall: 1730.54, 0.209555/step, 0.966281 hours remaining, 30632 kB of memory in use. ENERGY: 8400 1795.8075 1060.4079 0.0000 0.0000 -25924.3596 2827.1456 0.0000 0.0000 5311.6259 -14929.3727 301.2603 -14849.3369 -14843.2890 298.8046 2823.3555 492.0728 56984.3996 396.8225 406.2343 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 TIMING: 8500 CPU: 1737.84, 0.205/step Wall: 1751.09, 0.205557/step, 0.942137 hours remaining, 30632 kB of memory in use. ENERGY: 8500 1845.2936 1156.7511 0.0000 0.0000 -26000.3851 2780.0642 0.0000 0.0000 5281.3051 -14936.9712 299.5406 -14856.5746 -14851.9562 298.7558 2473.4480 96.5854 56984.3996 311.7318 310.1290 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 TIMING: 8600 CPU: 1758.32, 0.2048/step Wall: 1771.67, 0.205728/step, 0.937204 hours remaining, 30632 kB of memory in use. ENERGY: 8600 1776.4806 1065.6520 0.0000 0.0000 -25731.3475 2691.3482 0.0000 0.0000 5306.5133 -14891.3534 300.9703 -14811.0301 -14806.8966 299.1410 2729.7595 -72.8000 56984.3996 155.7252 149.8770 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 TIMING: 8700 CPU: 1778.8, 0.2048/step Wall: 1792.26, 0.20597/step, 0.932587 hours remaining, 30632 kB of memory in use. ENERGY: 8700 1803.4755 1043.4586 0.0000 0.0000 -25825.6924 2777.0894 0.0000 0.0000 5293.7594 -14907.9095 300.2469 -14826.8966 -14824.4919 298.9454 3289.6272 421.8020 56984.3996 174.1236 172.2922 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 TIMING: 8800 CPU: 1799.28, 0.2048/step Wall: 1812.82, 0.205601/step, 0.925204 hours remaining, 30632 kB of memory in use. ENERGY: 8800 1777.3050 1048.0012 0.0000 0.0000 -25884.5244 2887.6878 0.0000 0.0000 5292.3170 -14879.2133 300.1651 -14796.9998 -14798.8510 300.2102 3891.3401 906.2882 56984.3996 538.6289 538.3796 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 TIMING: 8900 CPU: 1819.73, 0.2045/step Wall: 1833.4, 0.205764/step, 0.920223 hours remaining, 30632 kB of memory in use. ENERGY: 8900 1793.7057 1066.3531 0.0000 0.0000 -25847.4453 2768.5649 0.0000 0.0000 5294.9805 -14923.8411 300.3162 -14842.9220 -14840.7303 299.7497 3085.4507 226.5755 56984.3996 340.4186 343.2142 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 TIMING: 9000 CPU: 1840.19, 0.2046/step Wall: 1853.95, 0.205449/step, 0.913105 hours remaining, 30632 kB of memory 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 1817.4103 1091.2226 0.0000 0.0000 -25807.6895 2739.0321 0.0000 0.0000 5256.3471 -14903.6774 298.1250 -14821.5610 -14824.5716 300.2417 2918.9849 217.4904 56984.3996 93.3742 92.4425 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 TIMING: 9100 CPU: 1860.68, 0.2049/step Wall: 1874.57, 0.206273/step, 0.91104 hours remaining, 30632 kB of memory in use. ENERGY: 9100 1807.8498 1080.5383 0.0000 0.0000 -25692.3434 2672.6003 0.0000 0.0000 5241.3843 -14889.9708 297.2764 -14808.3687 -14809.8364 299.7655 2799.5944 -54.4053 56984.3996 36.1078 33.5653 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 TIMING: 9200 CPU: 1881.17, 0.2049/step Wall: 1895.15, 0.205818/step, 0.903312 hours remaining, 30632 kB of memory in use. ENERGY: 9200 1794.9367 1085.0390 0.0000 0.0000 -25712.6746 2638.2415 0.0000 0.0000 5315.0346 -14879.4229 301.4536 -14798.6654 -14796.2063 299.8390 2810.4879 -263.7328 56984.3996 96.6138 97.7707 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 TIMING: 9300 CPU: 1901.66, 0.2049/step Wall: 1915.77, 0.206154/step, 0.89906 hours remaining, 30632 kB of memory in use. ENERGY: 9300 1805.7938 1076.9185 0.0000 0.0000 -25670.9913 2632.7438 0.0000 0.0000 5303.8337 -14851.7015 300.8183 -14769.6571 -14772.4547 299.7336 3015.5465 -230.6525 56984.3996 -269.6694 -270.7298 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 TIMING: 9400 CPU: 1922.15, 0.2049/step Wall: 1936.35, 0.205799/step, 0.891796 hours remaining, 30632 kB of memory in use. ENERGY: 9400 1767.5868 1102.4295 0.0000 0.0000 -25866.2725 2759.8007 0.0000 0.0000 5332.7384 -14903.7171 302.4577 -14820.9442 -14824.0206 300.7430 3707.4440 185.3495 56984.3996 197.0556 200.8946 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 TIMING: 9500 CPU: 1942.66, 0.2051/step Wall: 1956.93, 0.205784/step, 0.886016 hours remaining, 30632 kB of memory in use. ENERGY: 9500 1790.0512 1131.9893 0.0000 0.0000 -25993.8276 2808.1915 0.0000 0.0000 5329.6046 -14933.9911 302.2800 -14852.0168 -14850.6804 300.0258 3386.8502 301.9689 56984.3996 188.3034 189.3999 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 TIMING: 9600 CPU: 1963.13, 0.2047/step Wall: 1977.48, 0.205474/step, 0.878971 hours remaining, 30632 kB of memory in use. ENERGY: 9600 1810.5250 1131.1134 0.0000 0.0000 -25889.9423 2791.0810 0.0000 0.0000 5215.2409 -14941.9820 295.7936 -14858.8704 -14860.9711 299.6275 3398.8732 317.3545 56984.3996 481.9488 474.4776 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 TIMING: 9700 CPU: 1983.58, 0.2045/step Wall: 1998.05, 0.205793/step, 0.874619 hours remaining, 30632 kB of memory in use. ENERGY: 9700 1819.2500 1081.2341 0.0000 0.0000 -25705.2046 2598.3659 0.0000 0.0000 5276.8845 -14929.4701 299.2898 -14847.1301 -14848.4417 296.8726 2896.6764 -571.5156 56984.3996 79.0405 80.1099 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 TIMING: 9800 CPU: 2004.07, 0.2049/step Wall: 2018.65, 0.205948/step, 0.869556 hours remaining, 30632 kB of memory in use. ENERGY: 9800 1769.2754 1156.9161 0.0000 0.0000 -25918.4841 2845.8003 0.0000 0.0000 5229.1785 -14917.3137 296.5841 -14835.9505 -14834.0230 298.7574 3836.0233 653.3822 56984.3996 51.4641 49.5037 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 TIMING: 9900 CPU: 2024.54, 0.2047/step Wall: 2039.28, 0.206283/step, 0.865242 hours remaining, 30632 kB of memory in use. ENERGY: 9900 1769.0403 1076.6005 0.0000 0.0000 -25755.4798 2713.4433 0.0000 0.0000 5250.2365 -14946.1592 297.7784 -14863.7637 -14865.5758 297.6696 3386.5615 57.1674 56984.3996 78.7851 76.3545 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 TIMING: 10000 CPU: 2045.02, 0.2048/step Wall: 2059.9, 0.206206/step, 0.859192 hours remaining, 30632 kB of memory 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 1787.6558 1107.7559 0.0000 0.0000 -25907.8556 2767.1751 0.0000 0.0000 5266.3009 -14978.9679 298.6896 -14896.6028 -14898.3016 297.5699 3321.5180 217.0016 56984.3996 55.5544 59.6463 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 TIMING: 10100 CPU: 2065.49, 0.2047/step Wall: 2080.45, 0.205552/step, 0.850757 hours remaining, 30632 kB of memory in use. ENERGY: 10100 1773.7189 1083.5943 0.0000 0.0000 -25889.6031 2792.5156 0.0000 0.0000 5258.8348 -14980.9395 298.2661 -14897.5478 -14903.4487 297.7909 3507.2829 387.3709 56984.3996 267.4873 263.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING COORDINATES TO DCD FILE AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES TIMING: 10200 CPU: 2085.98, 0.2049/step Wall: 2101.08, 0.206258/step, 0.847948 hours remaining, 30632 kB of memory in use. ENERGY: 10200 1834.2777 1116.1156 0.0000 0.0000 -26124.2507 2860.8090 0.0000 0.0000 5305.6594 -15007.3890 300.9219 -14924.8522 -14926.0992 300.1744 3198.9425 395.9695 56984.3996 667.9316 674.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING COORDINATES TO DCD FILE AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES TIMING: 10300 CPU: 2106.47, 0.2049/step Wall: 2121.73, 0.206466/step, 0.84307 hours remaining, 30632 kB of memory in use. ENERGY: 10300 1790.0954 1132.4342 0.0000 0.0000 -26012.7134 2842.6473 0.0000 0.0000 5248.7030 -14998.8335 297.6915 -14917.3657 -14914.6096 299.4218 3292.9343 410.2897 56984.3996 416.2820 414.0555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES TIMING: 10400 CPU: 2126.93, 0.2046/step Wall: 2142.25, 0.20527/step, 0.832486 hours remaining, 30632 kB of memory in use. ENERGY: 10400 1783.9518 1075.9148 0.0000 0.0000 -25967.7919 2825.0592 0.0000 0.0000 5263.5994 -15019.2667 298.5363 -14936.4857 -14940.2231 297.6750 3515.9566 356.5614 56984.3996 234.3873 233.8900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES TIMING: 10500 CPU: 2147.38, 0.2045/step Wall: 2162.75, 0.205011/step, 0.82574 hours remaining, 30632 kB of memory in use. ENERGY: 10500 1795.8402 1131.0747 0.0000 0.0000 -25949.2443 2833.5896 0.0000 0.0000 5226.2083 -14962.5315 296.4156 -14880.2927 -14882.9571 297.7527 3935.2189 534.9440 56984.3996 416.9309 414.2520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TIMING: 10600 CPU: 2167.87, 0.2049/step Wall: 2183.38, 0.206222/step, 0.824889 hours remaining, 30772 kB of memory in use. ENERGY: 10600 1757.8424 1052.9016 0.0000 0.0000 -25776.8484 2731.4072 0.0000 0.0000 5247.8971 -14986.8001 297.6458 -14904.7007 -14907.4978 297.3977 3441.8747 147.9756 56984.3996 265.1941 266.0249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING COORDINATES TO DCD FILE AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES TIMING: 10700 CPU: 2188.35, 0.2048/step Wall: 2203.94, 0.205623/step, 0.816779 hours remaining, 30772 kB of memory in use. ENERGY: 10700 1767.1593 1107.6505 0.0000 0.0000 -25865.3191 2762.1978 0.0000 0.0000 5225.6103 -15002.7012 296.3817 -14920.5381 -14924.9077 296.2474 3331.2345 125.5497 56984.3996 -83.8730 -77.5225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING COORDINATES TO DCD FILE AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES TIMING: 10800 CPU: 2208.82, 0.2047/step Wall: 2224.49, 0.205484/step, 0.810521 hours remaining, 30772 kB of memory in use. ENERGY: 10800 1791.4016 1125.2623 0.0000 0.0000 -25816.1032 2692.7779 0.0000 0.0000 5182.4684 -15024.1931 293.9348 -14941.3875 -14947.7670 294.8043 3452.5075 -101.4814 56984.3996 -59.5859 -67.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES TIMING: 10900 CPU: 2229.3, 0.2048/step Wall: 2250.46, 0.25972/step, 1.01724 hours remaining, 30772 kB of memory in use. ENERGY: 10900 1719.4897 1047.6683 0.0000 0.0000 -25729.0403 2648.1483 0.0000 0.0000 5255.2695 -15058.4647 298.0639 -14976.8287 -14978.7023 293.0100 3431.4608 -279.3942 56984.3996 -112.8967 -114.5909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES TIMING: 11000 CPU: 2249.78, 0.2048/step Wall: 2271.07, 0.206135/step, 0.801635 hours remaining, 30772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 1779.6492 1073.7234 0.0000 0.0000 -25893.7001 2767.0937 0.0000 0.0000 5222.4101 -15050.8237 296.2002 -14968.5391 -14972.6147 294.0477 3619.9769 230.0535 56984.3996 59.3340 54.4338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TIMING: 11100 CPU: 2270.27, 0.2049/step Wall: 2291.69, 0.206158/step, 0.795998 hours remaining, 30772 kB of memory in use. ENERGY: 11100 1747.0776 1053.6603 0.0000 0.0000 -25919.5992 2746.1273 0.0000 0.0000 5283.6967 -15089.0373 299.6762 -15009.1130 -15004.1113 294.5650 3120.7305 52.0087 56984.3996 158.4874 159.3473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING COORDINATES TO DCD FILE AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES TIMING: 11200 CPU: 2290.75, 0.2048/step Wall: 2312.26, 0.205733/step, 0.788644 hours remaining, 30772 kB of memory in use. ENERGY: 11200 1786.2534 1057.0990 0.0000 0.0000 -25846.1709 2815.2496 0.0000 0.0000 5142.5862 -15044.9827 291.6728 -14964.0754 -14963.4446 292.9011 3536.5017 490.9471 56984.3996 157.5389 157.2847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES TIMING: 11300 CPU: 2311.23, 0.2048/step Wall: 2332.82, 0.205556/step, 0.782255 hours remaining, 30772 kB of memory in use. ENERGY: 11300 1789.5309 1071.1000 0.0000 0.0000 -25879.9343 2767.0517 0.0000 0.0000 5208.1747 -15044.0770 295.3928 -14962.3072 -14963.6901 292.8148 3205.9960 247.9113 56984.3996 231.8097 233.4000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING COORDINATES TO DCD FILE AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES TIMING: 11400 CPU: 2331.73, 0.205/step Wall: 2353.44, 0.206245/step, 0.779148 hours remaining, 30772 kB of memory in use. ENERGY: 11400 1809.7642 1118.3522 0.0000 0.0000 -25905.9283 2762.1577 0.0000 0.0000 5124.6280 -15091.0263 290.6543 -15009.7026 -15009.3936 293.5022 2756.6689 100.2806 56984.3996 374.8114 374.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING COORDINATES TO DCD FILE AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES TIMING: 11500 CPU: 2352.23, 0.205/step Wall: 2373.99, 0.205443/step, 0.77041 hours remaining, 30772 kB of memory in use. ENERGY: 11500 1790.9741 1058.9138 0.0000 0.0000 -25927.3257 2773.9281 0.0000 0.0000 5195.8825 -15107.6272 294.6956 -15026.7957 -15024.0351 294.8889 2780.6447 92.5051 56984.3996 222.2684 220.0049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TIMING: 11600 CPU: 2372.7, 0.2047/step Wall: 2394.51, 0.205278/step, 0.76409 hours remaining, 30772 kB of memory in use. ENERGY: 11600 1776.2682 1039.2282 0.0000 0.0000 -25887.4640 2784.4487 0.0000 0.0000 5169.2013 -15118.3176 293.1824 -15036.3965 -15037.5500 293.6810 2946.7898 220.6156 56984.3996 81.8391 86.3330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES TIMING: 11700 CPU: 2393.18, 0.2048/step Wall: 2415.08, 0.205628/step, 0.759682 hours remaining, 30772 kB of memory in use. ENERGY: 11700 1824.8551 1160.8053 0.0000 0.0000 -26008.1805 2795.5492 0.0000 0.0000 5131.1419 -15095.8289 291.0237 -15014.7648 -15013.1388 292.0598 2785.0194 130.0096 56984.3996 150.5796 153.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES TIMING: 11800 CPU: 2413.66, 0.2048/step Wall: 2435.59, 0.205184/step, 0.75234 hours remaining, 30772 kB of memory in use. ENERGY: 11800 1824.2525 1089.3476 0.0000 0.0000 -26194.7655 2957.2159 0.0000 0.0000 5245.3065 -15078.6430 297.4988 -14996.7485 -14997.6933 295.8833 3478.3964 912.7172 56984.3996 409.5974 409.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING COORDINATES TO DCD FILE AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES TIMING: 11900 CPU: 2434.14, 0.2048/step Wall: 2456.15, 0.20551/step, 0.747826 hours remaining, 30772 kB of memory in use. ENERGY: 11900 1818.3768 1032.6982 0.0000 0.0000 -25944.0758 2778.5007 0.0000 0.0000 5226.4227 -15088.0774 296.4278 -15003.9147 -15012.9087 296.6893 3045.2533 183.8059 56984.3996 754.7437 757.1911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING COORDINATES TO DCD FILE AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES TIMING: 12000 CPU: 2454.66, 0.2052/step Wall: 2476.76, 0.20614/step, 0.744396 hours remaining, 30772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 1810.7330 1117.3743 0.0000 0.0000 -26116.4875 2893.9963 0.0000 0.0000 5205.5445 -15088.8393 295.2436 -15007.0464 -15006.6621 296.0373 3502.3297 578.4559 56984.3996 167.5826 166.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TIMING: 12100 CPU: 2475.2, 0.2054/step Wall: 2497.33, 0.205751/step, 0.737274 hours remaining, 30772 kB of memory in use. ENERGY: 12100 1749.2667 1113.1425 0.0000 0.0000 -26006.2839 2774.8533 0.0000 0.0000 5290.1811 -15078.8403 300.0440 -14998.0538 -14993.3505 297.7176 3089.8238 38.7784 56984.3996 306.3068 304.7029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES TIMING: 12200 CPU: 2495.75, 0.2055/step Wall: 2517.96, 0.206237/step, 0.733287 hours remaining, 30772 kB of memory in use. ENERGY: 12200 1822.3562 1093.6677 0.0000 0.0000 -25807.3574 2656.7755 0.0000 0.0000 5157.7718 -15076.7863 292.5341 -14994.9175 -14995.2480 296.0897 2334.2560 -415.3358 56984.3996 12.7897 11.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES TIMING: 12300 CPU: 2516.29, 0.2054/step Wall: 2538.85, 0.208869/step, 0.736845 hours remaining, 30772 kB of memory in use. ENERGY: 12300 1775.9421 1123.0178 0.0000 0.0000 -25974.8390 2834.2762 0.0000 0.0000 5217.1293 -15024.4737 295.9007 -14942.8333 -14941.9205 296.5066 3658.2393 435.6108 56984.3996 138.4916 134.1159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12300 WRITING COORDINATES TO DCD FILE AT STEP 12300 WRITING COORDINATES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART VELOCITIES TIMING: 12400 CPU: 2536.93, 0.2064/step Wall: 2559.88, 0.210352/step, 0.736234 hours remaining, 30772 kB of memory in use. ENERGY: 12400 1804.8187 1056.8254 0.0000 0.0000 -25894.0171 2742.1644 0.0000 0.0000 5262.1907 -15028.0180 298.4564 -14945.2112 -14948.7601 297.2972 3253.4229 9.7662 56984.3996 321.9133 322.7901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES TIMING: 12500 CPU: 2557.41, 0.2048/step Wall: 2580.45, 0.205649/step, 0.714059 hours remaining, 30772 kB of memory in use. ENERGY: 12500 1775.2306 1069.9434 0.0000 0.0000 -25832.4571 2788.5192 0.0000 0.0000 5153.0138 -15045.7501 292.2642 -14963.2727 -14965.7070 297.4897 3445.7370 342.0782 56984.3996 72.8422 75.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TIMING: 12600 CPU: 2577.87, 0.2046/step Wall: 2600.98, 0.205351/step, 0.70732 hours remaining, 30772 kB of memory in use. ENERGY: 12600 1779.9044 1096.2390 0.0000 0.0000 -25975.0057 2838.8270 0.0000 0.0000 5217.7545 -15042.2807 295.9362 -14960.6582 -14960.0131 297.1006 3934.9202 478.8592 56984.3996 318.6770 316.4556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES TIMING: 12700 CPU: 2598.34, 0.2047/step Wall: 2621.53, 0.205533/step, 0.702237 hours remaining, 30772 kB of memory in use. ENERGY: 12700 1815.4654 1087.7129 0.0000 0.0000 -25893.3956 2794.8727 0.0000 0.0000 5148.7331 -15046.6115 292.0215 -14963.4260 -14969.5718 293.6378 3574.6261 301.5092 56984.3996 390.8221 381.1362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES TIMING: 12800 CPU: 2618.82, 0.2048/step Wall: 2642.07, 0.205317/step, 0.695796 hours remaining, 30772 kB of memory in use. ENERGY: 12800 1777.9113 1045.6398 0.0000 0.0000 -25806.9238 2686.3480 0.0000 0.0000 5207.3063 -15089.7184 295.3436 -15006.9068 -15010.7716 296.0064 3090.8275 -137.6308 56984.3996 8.7189 9.4449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES TIMING: 12900 CPU: 2639.28, 0.2046/step Wall: 2662.59, 0.205246/step, 0.689854 hours remaining, 30772 kB of memory in use. ENERGY: 12900 1747.7720 1118.6872 0.0000 0.0000 -25925.8013 2727.2230 0.0000 0.0000 5231.5772 -15100.5419 296.7201 -15018.8291 -15018.7568 295.0742 3114.5189 -83.3403 56984.3996 113.0480 116.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES TIMING: 13000 CPU: 2659.75, 0.2047/step Wall: 2683.18, 0.20589/step, 0.686299 hours remaining, 30772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 1797.5785 1073.8266 0.0000 0.0000 -25822.8295 2661.1948 0.0000 0.0000 5213.6496 -15076.5800 295.7033 -14994.2614 -14997.6305 295.1745 2991.4594 -330.4956 56984.3996 -197.4680 -196.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES TIMING: 13100 CPU: 2680.27, 0.2052/step Wall: 2703.82, 0.206447/step, 0.682422 hours remaining, 30772 kB of memory in use. ENERGY: 13100 1790.6766 1060.2688 0.0000 0.0000 -25806.0640 2686.7724 0.0000 0.0000 5199.2679 -15069.0783 294.8876 -14986.0403 -14991.7061 294.7356 3250.1657 -179.1880 56984.3996 -36.6492 -34.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES TIMING: 13200 CPU: 2700.78, 0.2051/step Wall: 2724.39, 0.205636/step, 0.67403 hours remaining, 30772 kB of memory in use. ENERGY: 13200 1769.1820 1087.8886 0.0000 0.0000 -25861.9345 2698.2799 0.0000 0.0000 5253.1622 -15053.4218 297.9444 -14971.3216 -14974.5527 294.3466 3319.7578 -176.7100 56984.3996 -209.6322 -217.7090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES TIMING: 13300 CPU: 2721.25, 0.2047/step Wall: 2744.96, 0.205681/step, 0.668463 hours remaining, 30772 kB of memory in use. ENERGY: 13300 1788.8281 1083.5904 0.0000 0.0000 -25772.2441 2725.2597 0.0000 0.0000 5132.1646 -15042.4011 291.0817 -14959.1725 -14967.0366 293.6847 3728.6061 134.8583 56984.3996 32.9300 29.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING COORDINATES TO DCD FILE AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES TIMING: 13400 CPU: 2741.74, 0.2049/step Wall: 2765.52, 0.205636/step, 0.662604 hours remaining, 30908 kB of memory in use. ENERGY: 13400 1745.1262 1083.3505 0.0000 0.0000 -25824.7618 2731.8039 0.0000 0.0000 5221.2567 -15043.2246 296.1348 -14961.3341 -14963.7643 296.3517 3633.8178 74.3681 56984.3996 -225.8314 -228.1175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES TIMING: 13500 CPU: 2762.26, 0.2052/step Wall: 2786.15, 0.206278/step, 0.658945 hours remaining, 30908 kB of memory in use. ENERGY: 13500 1802.0195 1043.4457 0.0000 0.0000 -25644.3954 2596.6166 0.0000 0.0000 5149.5874 -15052.7262 292.0699 -14969.0391 -14978.0977 293.8975 2779.0192 -473.6061 56984.3996 -69.5292 -68.8612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TIMING: 13600 CPU: 2782.73, 0.2047/step Wall: 2806.77, 0.206209/step, 0.652994 hours remaining, 30908 kB of memory in use. ENERGY: 13600 1743.2613 1093.8974 0.0000 0.0000 -25899.4194 2746.6704 0.0000 0.0000 5267.2385 -15048.3516 298.7427 -14967.3686 -14965.0045 294.0715 3484.6609 129.5166 56984.3996 -194.4583 -189.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES TIMING: 13700 CPU: 2803.2, 0.2047/step Wall: 2827.28, 0.205122/step, 0.643854 hours remaining, 30908 kB of memory in use. ENERGY: 13700 1805.0039 1114.5861 0.0000 0.0000 -25956.3689 2846.3522 0.0000 0.0000 5122.0826 -15068.3442 290.5099 -14984.7679 -14991.9067 296.8327 3772.3301 593.2561 56984.3996 278.3021 278.7229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING COORDINATES TO DCD FILE AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES TIMING: 13800 CPU: 2823.7, 0.205/step Wall: 2847.9, 0.206167/step, 0.641408 hours remaining, 30908 kB of memory in use. ENERGY: 13800 1780.5174 1031.3240 0.0000 0.0000 -25830.4497 2731.0195 0.0000 0.0000 5238.5900 -15048.9988 297.1179 -14965.6105 -14973.4317 295.7136 3610.1738 64.8438 56984.3996 102.1779 95.9969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES TIMING: 13900 CPU: 2844.22, 0.2052/step Wall: 2868.61, 0.207106/step, 0.638577 hours remaining, 30908 kB of memory in use. ENERGY: 13900 1748.6616 1088.4023 0.0000 0.0000 -25831.8520 2728.0658 0.0000 0.0000 5207.9752 -15058.7471 295.3815 -14977.5258 -14976.2062 294.5980 3687.3428 21.8865 56984.3996 245.5197 241.5223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES TIMING: 14000 CPU: 2864.74, 0.2052/step Wall: 2889.25, 0.206474/step, 0.630891 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 1785.6451 1095.4604 0.0000 0.0000 -25746.3412 2675.9265 0.0000 0.0000 5151.6621 -15037.6471 292.1876 -14956.0551 -14957.6238 294.2651 2925.6498 -170.0352 56984.3996 -115.5371 -117.5924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TIMING: 14100 CPU: 2885.26, 0.2052/step Wall: 2909.84, 0.20581/step, 0.623148 hours remaining, 30908 kB of memory in use. ENERGY: 14100 1751.3524 1035.8836 0.0000 0.0000 -25872.3474 2810.3954 0.0000 0.0000 5229.3949 -15045.3210 296.5964 -14962.4794 -14969.2124 293.0012 3531.4834 459.5300 56984.3996 230.1850 237.6845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING COORDINATES TO DCD FILE AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES TIMING: 14200 CPU: 2905.81, 0.2055/step Wall: 2930.45, 0.206186/step, 0.618558 hours remaining, 30908 kB of memory in use. ENERGY: 14200 1816.8640 1079.1418 0.0000 0.0000 -25904.1531 2736.8224 0.0000 0.0000 5241.1339 -15030.1911 297.2622 -14948.8680 -14950.1882 295.7785 2979.1339 63.1761 56984.3996 364.1326 365.3199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES TIMING: 14300 CPU: 2926.35, 0.2054/step Wall: 2951.1, 0.206434/step, 0.613567 hours remaining, 30908 kB of memory in use. ENERGY: 14300 1815.1574 1069.4180 0.0000 0.0000 -25781.8529 2731.3202 0.0000 0.0000 5156.9944 -15008.9628 292.4900 -14927.9334 -14928.3865 293.5024 3035.2871 132.2537 56984.3996 123.2377 119.8282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES TIMING: 14400 CPU: 2946.82, 0.2047/step Wall: 2971.72, 0.206263/step, 0.607329 hours remaining, 30908 kB of memory in use. ENERGY: 14400 1801.2404 1050.2237 0.0000 0.0000 -25888.0643 2759.8569 0.0000 0.0000 5266.6379 -15010.1054 298.7087 -14928.9386 -14928.9284 295.2698 2831.6233 172.7065 56984.3996 199.8935 202.1722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES TIMING: 14500 CPU: 2967.34, 0.2052/step Wall: 2992.39, 0.206703/step, 0.602883 hours remaining, 30908 kB of memory in use. ENERGY: 14500 1793.0579 1065.8431 0.0000 0.0000 -25803.5433 2728.1306 0.0000 0.0000 5186.6333 -15029.8785 294.1710 -14948.3784 -14948.4950 295.0854 2905.9745 96.0332 56984.3996 298.5102 296.4656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TIMING: 14600 CPU: 2987.84, 0.205/step Wall: 3013.03, 0.206391/step, 0.596242 hours remaining, 30908 kB of memory in use. ENERGY: 14600 1798.8962 1100.8618 0.0000 0.0000 -25825.1279 2788.6901 0.0000 0.0000 5121.1913 -15015.4885 290.4594 -14934.5828 -14933.0262 294.1158 2795.4439 396.7408 56984.3996 131.7124 134.8369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES TIMING: 14700 CPU: 3008.35, 0.2051/step Wall: 3033.65, 0.206118/step, 0.589726 hours remaining, 30908 kB of memory in use. ENERGY: 14700 1802.4575 1046.8093 0.0000 0.0000 -25763.8860 2716.7199 0.0000 0.0000 5193.5864 -15004.3130 294.5654 -14922.2399 -14925.1392 292.8115 2289.2432 61.2889 56984.3996 244.0720 254.1266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING COORDINATES TO DCD FILE AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES TIMING: 14800 CPU: 3028.88, 0.2053/step Wall: 3054.29, 0.206429/step, 0.584882 hours remaining, 30908 kB of memory in use. ENERGY: 14800 1797.4778 1062.7603 0.0000 0.0000 -25822.4458 2716.7193 0.0000 0.0000 5211.5342 -15033.9542 295.5834 -14953.7243 -14949.1882 296.1790 2460.7677 14.8353 56984.3996 205.9375 208.8799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES TIMING: 14900 CPU: 3049.45, 0.2057/step Wall: 3074.92, 0.20632/step, 0.578843 hours remaining, 30908 kB of memory in use. ENERGY: 14900 1799.6801 1064.6562 0.0000 0.0000 -25859.5916 2797.1999 0.0000 0.0000 5159.3717 -15038.6837 292.6248 -14958.1449 -14954.6834 296.6264 2820.0142 432.0278 56984.3996 92.1653 93.7922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES TIMING: 15000 CPU: 3069.96, 0.2051/step Wall: 3095.51, 0.20591/step, 0.571974 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1829.7351 1090.9785 0.0000 0.0000 -25969.5902 2746.7318 0.0000 0.0000 5245.3846 -15056.7602 297.5033 -14977.2908 -14969.2920 294.9219 1875.1261 1.8413 56984.3996 226.9963 226.2897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TIMING: 15100 CPU: 3090.51, 0.2055/step Wall: 3116.14, 0.206289/step, 0.567295 hours remaining, 30908 kB of memory in use. ENERGY: 15100 1859.8618 1067.1275 0.0000 0.0000 -25901.1055 2748.7290 0.0000 0.0000 5184.3509 -15041.0362 294.0416 -14959.9323 -14958.3856 296.9999 2009.2134 95.9356 56984.3996 17.9055 22.9186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING COORDINATES TO DCD FILE AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES TIMING: 15200 CPU: 3111.04, 0.2053/step Wall: 3136.81, 0.206721/step, 0.562741 hours remaining, 30908 kB of memory in use. ENERGY: 15200 1836.8519 1062.1110 0.0000 0.0000 -25938.6079 2769.4637 0.0000 0.0000 5221.4651 -15048.7161 296.1466 -14968.4239 -14963.7235 294.7360 2176.2599 71.8247 56984.3996 159.8635 162.3217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES TIMING: 15300 CPU: 3131.6, 0.2056/step Wall: 3157.41, 0.205937/step, 0.554885 hours remaining, 30908 kB of memory in use. ENERGY: 15300 1835.2930 1048.9069 0.0000 0.0000 -25678.7820 2570.9103 0.0000 0.0000 5185.9231 -15037.7486 294.1308 -14957.3559 -14954.0011 294.3154 1321.2277 -705.0918 56984.3996 -159.0059 -160.2923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES TIMING: 15400 CPU: 3152.17, 0.2057/step Wall: 3178.09, 0.206861/step, 0.551629 hours remaining, 30908 kB of memory in use. ENERGY: 15400 1850.8510 1078.6596 0.0000 0.0000 -25873.8909 2773.0228 0.0000 0.0000 5127.2280 -15044.1295 290.8017 -14963.4044 -14961.5387 293.1812 2192.3746 148.2608 56984.3996 -194.5875 -189.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING COORDINATES TO DCD FILE AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES TIMING: 15500 CPU: 3172.75, 0.2058/step Wall: 3198.75, 0.206539/step, 0.545034 hours remaining, 30908 kB of memory in use. ENERGY: 15500 1806.9745 1087.9048 0.0000 0.0000 -25882.5400 2709.0406 0.0000 0.0000 5241.2018 -15037.4183 297.2660 -14959.5895 -14945.8840 293.7109 2047.2395 -211.4235 56984.3996 190.2554 189.5329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TIMING: 15600 CPU: 3193.29, 0.2054/step Wall: 3219.39, 0.206437/step, 0.539029 hours remaining, 30908 kB of memory in use. ENERGY: 15600 1850.2355 1063.2205 0.0000 0.0000 -25722.3833 2588.1828 0.0000 0.0000 5199.8582 -15020.8863 294.9211 -14941.9187 -14934.2950 295.1461 978.7785 -619.2255 56984.3996 -369.2333 -368.9411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES TIMING: 15700 CPU: 3213.86, 0.2057/step Wall: 3240, 0.206062/step, 0.532326 hours remaining, 30908 kB of memory in use. ENERGY: 15700 1850.8801 1039.1579 0.0000 0.0000 -25942.6425 2811.1379 0.0000 0.0000 5195.2675 -15046.1991 294.6608 -14964.9896 -14964.3285 295.0286 2161.9541 324.8445 56984.3996 10.6601 11.4426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING COORDINATES TO DCD FILE AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES TIMING: 15800 CPU: 3234.45, 0.2059/step Wall: 3260.64, 0.206405/step, 0.527479 hours remaining, 30908 kB of memory in use. ENERGY: 15800 1840.4983 1129.8119 0.0000 0.0000 -25833.2586 2701.5883 0.0000 0.0000 5109.4615 -15051.8986 289.7941 -14972.6372 -14965.5182 294.1403 1662.1154 -130.0904 56984.3996 125.7562 133.1239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING COORDINATES TO DCD FILE AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES TIMING: 15900 CPU: 3255.03, 0.2058/step Wall: 3281.31, 0.206787/step, 0.522711 hours remaining, 30908 kB of memory in use. ENERGY: 15900 1839.6692 1083.6525 0.0000 0.0000 -25967.3109 2782.1598 0.0000 0.0000 5192.5670 -15069.2624 294.5076 -14988.5654 -14987.3983 294.7781 2273.9876 138.2553 56984.3996 -32.0766 -41.9980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING COORDINATES TO DCD FILE AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES TIMING: 16000 CPU: 3275.58, 0.2055/step Wall: 3301.97, 0.206559/step, 0.516397 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 1806.2191 1037.4864 0.0000 0.0000 -25974.5937 2814.1187 0.0000 0.0000 5271.6230 -15045.1465 298.9914 -14965.5283 -14959.2448 297.9162 2543.8226 313.9392 56984.3996 209.8937 209.5675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES TIMING: 16100 CPU: 3296.15, 0.2057/step Wall: 3322.58, 0.206129/step, 0.509596 hours remaining, 30908 kB of memory in use. ENERGY: 16100 1833.4106 1097.4159 0.0000 0.0000 -25957.5297 2754.6903 0.0000 0.0000 5233.3225 -15038.6904 296.8191 -14958.1081 -14955.8978 296.2085 2074.2361 -26.6744 56984.3996 246.7001 247.1641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16100 WRITING COORDINATES TO DCD FILE AT STEP 16100 WRITING COORDINATES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART VELOCITIES TIMING: 16200 CPU: 3316.69, 0.2054/step Wall: 3343.2, 0.206128/step, 0.50387 hours remaining, 30908 kB of memory in use. ENERGY: 16200 1801.8684 1047.6671 0.0000 0.0000 -26055.1822 2847.8338 0.0000 0.0000 5316.5921 -15041.2208 301.5419 -14961.7819 -14953.6573 297.2199 2616.1458 340.1107 56984.3996 399.1574 395.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16200 WRITING COORDINATES TO DCD FILE AT STEP 16200 WRITING COORDINATES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART VELOCITIES TIMING: 16300 CPU: 3337.24, 0.2055/step Wall: 3364.14, 0.209396/step, 0.506041 hours remaining, 30908 kB of memory in use. ENERGY: 16300 1808.9391 1070.6039 0.0000 0.0000 -25940.0511 2770.8100 0.0000 0.0000 5250.3102 -15039.3880 297.7826 -14959.7879 -14952.6013 296.7835 2232.5448 104.0812 56984.3996 286.5694 290.6057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16300 WRITING COORDINATES TO DCD FILE AT STEP 16300 WRITING COORDINATES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART VELOCITIES TIMING: 16400 CPU: 3357.9, 0.2066/step Wall: 3385.23, 0.210898/step, 0.503813 hours remaining, 30908 kB of memory in use. ENERGY: 16400 1845.9334 1101.6803 0.0000 0.0000 -26045.9761 2818.4768 0.0000 0.0000 5207.9426 -15071.9430 295.3796 -14991.1085 -14988.7085 295.8424 2569.3124 304.7874 56984.3996 338.4114 336.1583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES TIMING: 16500 CPU: 3378.46, 0.2056/step Wall: 3405.92, 0.206985/step, 0.488714 hours remaining, 30908 kB of memory in use. ENERGY: 16500 1823.1929 1077.2814 0.0000 0.0000 -25866.7790 2691.0735 0.0000 0.0000 5180.2963 -15094.9348 293.8116 -15014.7067 -15009.3370 293.8340 2112.1764 -244.3839 56984.3996 304.5716 300.1772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES TIMING: 16600 CPU: 3399.05, 0.2059/step Wall: 3426.59, 0.206637/step, 0.482154 hours remaining, 30908 kB of memory in use. ENERGY: 16600 1830.8327 1080.6083 0.0000 0.0000 -25909.2001 2682.4080 0.0000 0.0000 5176.6852 -15138.6658 293.6068 -15058.1405 -15054.6539 291.6349 1577.7019 -438.4741 56984.3996 -298.7710 -298.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16600 WRITING COORDINATES TO DCD FILE AT STEP 16600 WRITING COORDINATES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART VELOCITIES TIMING: 16700 CPU: 3419.62, 0.2057/step Wall: 3447.28, 0.206901/step, 0.477021 hours remaining, 30908 kB of memory in use. ENERGY: 16700 1855.5212 1108.3611 0.0000 0.0000 -25994.6540 2779.3457 0.0000 0.0000 5103.2715 -15148.1545 289.4430 -15065.7264 -15069.7468 292.0957 2355.4988 -12.7169 56984.3996 -293.3671 -295.5654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16700 WRITING COORDINATES TO DCD FILE AT STEP 16700 WRITING COORDINATES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART VELOCITIES TIMING: 16800 CPU: 3440.18, 0.2056/step Wall: 3467.97, 0.206886/step, 0.47124 hours remaining, 30908 kB of memory in use. ENERGY: 16800 1765.7598 1022.4930 0.0000 0.0000 -25793.9430 2682.5435 0.0000 0.0000 5185.1444 -15138.0022 294.0866 -15057.0848 -15055.4560 293.1943 2752.1829 -307.4265 56984.3996 -10.0677 -16.7845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES TIMING: 16900 CPU: 3460.72, 0.2054/step Wall: 3488.59, 0.206218/step, 0.463991 hours remaining, 30908 kB of memory in use. ENERGY: 16900 1813.0554 1094.1241 0.0000 0.0000 -25859.1961 2658.8514 0.0000 0.0000 5135.1279 -15158.0373 291.2498 -15077.8708 -15074.3734 290.2731 2304.6338 -414.6220 56984.3996 -464.4374 -462.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16900 WRITING COORDINATES TO DCD FILE AT STEP 16900 WRITING COORDINATES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART VELOCITIES TIMING: 17000 CPU: 3481.24, 0.2052/step Wall: 3509.16, 0.205683/step, 0.457073 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 1785.6534 1038.1969 0.0000 0.0000 -25890.5420 2685.0721 0.0000 0.0000 5211.1555 -15170.4642 295.5619 -15089.4490 -15089.6156 292.7581 2434.3110 -347.0068 56984.3996 -330.1282 -335.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES TIMING: 17100 CPU: 3501.78, 0.2054/step Wall: 3529.82, 0.206588/step, 0.453347 hours remaining, 30908 kB of memory in use. ENERGY: 17100 1764.4788 1048.0076 0.0000 0.0000 -25968.0502 2777.1283 0.0000 0.0000 5202.4922 -15175.9432 295.0705 -15094.1091 -15096.9683 294.4646 2837.1943 122.7945 56984.3996 -126.3654 -121.2445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17100 WRITING COORDINATES TO DCD FILE AT STEP 17100 WRITING COORDINATES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART VELOCITIES TIMING: 17200 CPU: 3522.32, 0.2054/step Wall: 3550.47, 0.206508/step, 0.447434 hours remaining, 30908 kB of memory in use. ENERGY: 17200 1776.8705 1108.1149 0.0000 0.0000 -25956.0437 2682.6809 0.0000 0.0000 5199.6936 -15188.6838 294.9118 -15108.3691 -15104.6163 292.2171 2437.4456 -424.6492 56984.3996 -40.7147 -38.2234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES TIMING: 17300 CPU: 3542.86, 0.2054/step Wall: 3571.12, 0.206582/step, 0.441856 hours remaining, 30908 kB of memory in use. ENERGY: 17300 1788.7319 1042.8095 0.0000 0.0000 -26080.8679 2927.6253 0.0000 0.0000 5129.5204 -15192.1808 290.9318 -15111.2223 -15110.1360 292.1670 3304.1020 787.6040 56984.3996 171.0000 170.8171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17300 WRITING COORDINATES TO DCD FILE AT STEP 17300 WRITING COORDINATES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART VELOCITIES TIMING: 17400 CPU: 3563.39, 0.2053/step Wall: 3591.71, 0.205815/step, 0.434499 hours remaining, 30908 kB of memory in use. ENERGY: 17400 1802.2851 1051.3176 0.0000 0.0000 -25990.8418 2820.8053 0.0000 0.0000 5111.7002 -15204.7336 289.9211 -15123.9342 -15121.1448 291.9437 2887.3757 327.6448 56984.3996 466.6926 462.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17400 WRITING COORDINATES TO DCD FILE AT STEP 17400 WRITING COORDINATES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART VELOCITIES TIMING: 17500 CPU: 3583.94, 0.2055/step Wall: 3612.33, 0.206254/step, 0.429696 hours remaining, 30908 kB of memory in use. ENERGY: 17500 1821.8850 1107.9313 0.0000 0.0000 -26016.8953 2777.3794 0.0000 0.0000 5080.4236 -15229.2760 288.1471 -15148.3065 -15146.6914 290.8536 2446.2806 18.7163 56984.3996 252.3257 249.0792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES TIMING: 17600 CPU: 3604.48, 0.2054/step Wall: 3632.96, 0.206296/step, 0.424052 hours remaining, 30908 kB of memory in use. ENERGY: 17600 1822.8353 1084.2309 0.0000 0.0000 -26104.5079 2789.9302 0.0000 0.0000 5184.8038 -15222.7077 294.0673 -15142.3123 -15138.9144 292.0999 2600.5384 -2.2557 56984.3996 35.0145 37.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES TIMING: 17700 CPU: 3625.01, 0.2053/step Wall: 3653.59, 0.206284/step, 0.418299 hours remaining, 30908 kB of memory in use. ENERGY: 17700 1822.7745 996.8672 0.0000 0.0000 -25900.7514 2806.2147 0.0000 0.0000 5073.3562 -15201.5389 287.7463 -15118.3400 -15125.3652 291.1913 2849.7052 284.7838 56984.3996 158.8942 163.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17700 WRITING COORDINATES TO DCD FILE AT STEP 17700 WRITING COORDINATES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART VELOCITIES TIMING: 17800 CPU: 3645.54, 0.2053/step Wall: 3674.25, 0.206584/step, 0.413168 hours remaining, 30908 kB of memory in use. ENERGY: 17800 1785.1493 1084.7236 0.0000 0.0000 -25813.7274 2651.7070 0.0000 0.0000 5077.7644 -15214.3831 287.9963 -15134.7323 -15128.5208 290.3991 2424.7346 -431.6942 56984.3996 -188.5307 -188.6504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17800 WRITING COORDINATES TO DCD FILE AT STEP 17800 WRITING COORDINATES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART VELOCITIES TIMING: 17900 CPU: 3666.08, 0.2054/step Wall: 3694.85, 0.206011/step, 0.4063 hours remaining, 30908 kB of memory in use. ENERGY: 17900 1788.8300 1102.7655 0.0000 0.0000 -26017.7530 2768.2499 0.0000 0.0000 5142.3540 -15215.5537 291.6596 -15135.7337 -15130.7829 289.9637 2872.9265 -97.9481 56984.3996 -132.9804 -137.7009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17900 WRITING COORDINATES TO DCD FILE AT STEP 17900 WRITING COORDINATES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART VELOCITIES TIMING: 18000 CPU: 3686.63, 0.2055/step Wall: 3715.46, 0.206129/step, 0.400806 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 1799.1540 1101.9830 0.0000 0.0000 -26104.4480 2822.0950 0.0000 0.0000 5131.9583 -15249.2577 291.0700 -15167.3168 -15170.7083 292.5280 2835.1827 150.7620 56984.3996 -55.3685 -55.1757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TIMING: 18100 CPU: 3707.16, 0.2053/step Wall: 3736.06, 0.205941/step, 0.39472 hours remaining, 30908 kB of memory in use. ENERGY: 18100 1745.3909 1060.3593 0.0000 0.0000 -26043.3288 2758.2522 0.0000 0.0000 5241.2474 -15238.0791 297.2686 -15157.2742 -15156.1325 292.0854 2651.7748 -138.8097 56984.3996 -32.8482 -33.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18100 WRITING COORDINATES TO DCD FILE AT STEP 18100 WRITING COORDINATES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART VELOCITIES TIMING: 18200 CPU: 3727.68, 0.2052/step Wall: 3756.65, 0.20591/step, 0.388942 hours remaining, 30908 kB of memory in use. ENERGY: 18200 1787.5268 1087.8644 0.0000 0.0000 -26003.9714 2729.6762 0.0000 0.0000 5154.1012 -15244.8027 292.3259 -15164.2300 -15162.3472 292.7596 2421.6677 -221.6934 56984.3996 -74.3953 -70.7941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18200 WRITING COORDINATES TO DCD FILE AT STEP 18200 WRITING COORDINATES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART VELOCITIES TIMING: 18300 CPU: 3748.24, 0.2056/step Wall: 3777.27, 0.206206/step, 0.383772 hours remaining, 30908 kB of memory in use. ENERGY: 18300 1799.0408 1099.7438 0.0000 0.0000 -26082.8500 2768.3129 0.0000 0.0000 5179.6228 -15236.1297 293.7734 -15154.5963 -15156.6775 291.3471 2512.5656 -76.0005 56984.3996 -53.8395 -54.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18300 WRITING COORDINATES TO DCD FILE AT STEP 18300 WRITING COORDINATES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART VELOCITIES TIMING: 18400 CPU: 3768.78, 0.2054/step Wall: 3797.88, 0.20616/step, 0.37796 hours remaining, 30908 kB of memory in use. ENERGY: 18400 1768.7467 1055.6356 0.0000 0.0000 -26057.2199 2815.2463 0.0000 0.0000 5180.3979 -15237.1934 293.8174 -15156.2658 -15155.5279 293.2657 3201.8760 133.6132 56984.3996 -49.4247 -53.8130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES TIMING: 18500 CPU: 3789.32, 0.2054/step Wall: 3818.54, 0.206592/step, 0.373013 hours remaining, 30908 kB of memory in use. ENERGY: 18500 1766.4759 1059.8340 0.0000 0.0000 -26014.1960 2794.3626 0.0000 0.0000 5183.1795 -15210.3441 293.9752 -15127.6340 -15134.0239 294.0543 3511.0888 128.8202 56984.3996 36.1018 32.6475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES TIMING: 18600 CPU: 3809.85, 0.2053/step Wall: 3839.22, 0.206727/step, 0.367516 hours remaining, 30908 kB of memory in use. ENERGY: 18600 1733.1151 1118.1876 0.0000 0.0000 -26044.1098 2801.0143 0.0000 0.0000 5148.1166 -15243.6762 291.9865 -15162.2112 -15163.3573 292.1539 3774.4650 103.0058 56984.3996 -20.4087 -21.9496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18600 WRITING COORDINATES TO DCD FILE AT STEP 18600 WRITING COORDINATES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART VELOCITIES TIMING: 18700 CPU: 3830.38, 0.2053/step Wall: 3859.78, 0.205653/step, 0.359893 hours remaining, 30908 kB of memory in use. ENERGY: 18700 1749.5890 1100.7413 0.0000 0.0000 -26095.2232 2885.4591 0.0000 0.0000 5119.4897 -15239.9441 290.3629 -15157.9664 -15161.1914 290.5523 4134.4096 569.8777 56984.3996 427.1846 422.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18700 WRITING COORDINATES TO DCD FILE AT STEP 18700 WRITING COORDINATES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART VELOCITIES TIMING: 18800 CPU: 3850.91, 0.2053/step Wall: 3880.45, 0.206728/step, 0.356032 hours remaining, 30908 kB of memory in use. ENERGY: 18800 1732.8066 1032.1522 0.0000 0.0000 -25824.3685 2714.9067 0.0000 0.0000 5113.6217 -15230.8813 290.0300 -15148.1294 -15155.5449 290.1972 3331.9284 -116.8314 56984.3996 205.4403 215.7277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES TIMING: 18900 CPU: 3871.47, 0.2056/step Wall: 3901.09, 0.206342/step, 0.349635 hours remaining, 30908 kB of memory in use. ENERGY: 18900 1717.2249 1133.3535 0.0000 0.0000 -25942.9378 2739.2027 0.0000 0.0000 5132.7723 -15220.3843 291.1162 -15138.4891 -15142.2748 291.4850 3378.7501 -113.0396 56984.3996 -278.9478 -276.0198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18900 WRITING COORDINATES TO DCD FILE AT STEP 18900 WRITING COORDINATES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART VELOCITIES TIMING: 19000 CPU: 3892, 0.2053/step Wall: 3921.66, 0.205743/step, 0.342905 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 1741.9862 1083.2217 0.0000 0.0000 -26115.8900 2924.3976 0.0000 0.0000 5145.4958 -15220.7889 291.8378 -15138.5054 -15142.6962 293.4129 4374.8156 757.2544 56984.3996 233.9255 234.9773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES TIMING: 19100 CPU: 3912.53, 0.2053/step Wall: 3942.27, 0.206108/step, 0.337787 hours remaining, 30908 kB of memory in use. ENERGY: 19100 1777.1981 1057.7447 0.0000 0.0000 -25976.8496 2811.5544 0.0000 0.0000 5093.4645 -15236.8879 288.8868 -15152.6054 -15163.0979 293.3304 3745.8787 268.5377 56984.3996 423.2479 420.2640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19100 WRITING COORDINATES TO DCD FILE AT STEP 19100 WRITING COORDINATES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART VELOCITIES TIMING: 19200 CPU: 3933.06, 0.2053/step Wall: 3962.87, 0.205954/step, 0.331815 hours remaining, 30908 kB of memory in use. ENERGY: 19200 1730.5480 1111.3152 0.0000 0.0000 -26009.5635 2700.5241 0.0000 0.0000 5187.4277 -15279.7486 294.2161 -15197.3896 -15201.1091 291.4019 3623.0378 -382.1365 56984.3996 -30.0155 -31.9538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES TIMING: 19300 CPU: 3953.61, 0.2055/step Wall: 3983.47, 0.205997/step, 0.326161 hours remaining, 30908 kB of memory in use. ENERGY: 19300 1725.1963 1076.2015 0.0000 0.0000 -25992.2056 2790.4659 0.0000 0.0000 5124.0997 -15276.2423 290.6243 -15193.1365 -15199.9619 292.6030 4101.8112 141.6295 56984.3996 -239.8553 -241.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19300 WRITING COORDINATES TO DCD FILE AT STEP 19300 WRITING COORDINATES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART VELOCITIES TIMING: 19400 CPU: 3974.15, 0.2054/step Wall: 4004.05, 0.20577/step, 0.320087 hours remaining, 30908 kB of memory in use. ENERGY: 19400 1732.4013 1102.6859 0.0000 0.0000 -26245.1538 2958.6653 0.0000 0.0000 5179.1426 -15272.2586 293.7462 -15189.6471 -15192.9612 292.0177 4641.1749 752.7107 56984.3996 417.4458 425.9920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19400 WRITING COORDINATES TO DCD FILE AT STEP 19400 WRITING COORDINATES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART VELOCITIES TIMING: 19500 CPU: 3994.72, 0.2057/step Wall: 4024.64, 0.205978/step, 0.314689 hours remaining, 30908 kB of memory in use. ENERGY: 19500 1771.9683 1086.5274 0.0000 0.0000 -26142.3570 2920.1150 0.0000 0.0000 5109.8082 -15253.9381 289.8137 -15169.9943 -15178.0127 292.2537 4704.2251 633.5540 56984.3996 485.7788 484.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES TIMING: 19600 CPU: 4015.29, 0.2057/step Wall: 4045.27, 0.206307/step, 0.30946 hours remaining, 30908 kB of memory in use. ENERGY: 19600 1744.9233 1072.5107 0.0000 0.0000 -25988.9343 2759.0863 0.0000 0.0000 5156.0953 -15256.3187 292.4390 -15172.9144 -15179.6742 293.0092 3620.1868 -141.7872 56984.3996 226.6830 221.9031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES TIMING: 19700 CPU: 4035.84, 0.2055/step Wall: 4065.9, 0.206227/step, 0.303612 hours remaining, 30908 kB of memory in use. ENERGY: 19700 1775.3595 1066.8940 0.0000 0.0000 -26163.4676 2909.5588 0.0000 0.0000 5142.4050 -15269.2503 291.6625 -15184.8257 -15195.3638 293.7336 3974.5732 507.9846 56984.3996 38.1304 37.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19700 WRITING COORDINATES TO DCD FILE AT STEP 19700 WRITING COORDINATES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART VELOCITIES TIMING: 19800 CPU: 4056.4, 0.2056/step Wall: 4086.57, 0.206721/step, 0.298597 hours remaining, 30908 kB of memory in use. ENERGY: 19800 1767.6964 1087.1764 0.0000 0.0000 -26166.0691 2836.0431 0.0000 0.0000 5215.3813 -15259.7719 295.8016 -15177.4724 -15179.6526 294.4006 3684.9419 156.9452 56984.3996 310.1109 312.5094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19800 WRITING COORDINATES TO DCD FILE AT STEP 19800 WRITING COORDINATES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART VELOCITIES TIMING: 19900 CPU: 4076.94, 0.2054/step Wall: 4107.18, 0.20616/step, 0.29206 hours remaining, 30908 kB of memory in use. ENERGY: 19900 1768.1469 1096.1328 0.0000 0.0000 -25906.0531 2732.6101 0.0000 0.0000 5049.2491 -15259.9141 286.3790 -15178.7331 -15177.6013 291.7952 3080.3412 -151.0808 56984.3996 33.7015 33.0632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19900 WRITING COORDINATES TO DCD FILE AT STEP 19900 WRITING COORDINATES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART VELOCITIES TIMING: 20000 CPU: 4097.46, 0.2052/step Wall: 4127.79, 0.206049/step, 0.286179 hours remaining, 30908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1791.0500 1091.4690 0.0000 0.0000 -26115.2018 2782.5689 0.0000 0.0000 5209.6300 -15240.4839 295.4754 -15157.9769 -15161.8079 290.8987 3062.5972 -89.7359 56984.3996 -159.0434 -158.1564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES TIMING: 20100 CPU: 4118.01, 0.2055/step Wall: 4148.41, 0.206167/step, 0.280617 hours remaining, 30908 kB of memory in use. ENERGY: 20100 1785.0023 1058.0380 0.0000 0.0000 -26020.4809 2749.0752 0.0000 0.0000 5152.6853 -15275.6800 292.2456 -15193.8466 -15193.7937 294.0154 2762.1724 -213.1644 56984.3996 2.2496 13.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20100 WRITING COORDINATES TO DCD FILE AT STEP 20100 WRITING COORDINATES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART VELOCITIES TIMING: 20200 CPU: 4138.57, 0.2056/step Wall: 4169.06, 0.206554/step, 0.275405 hours remaining, 30908 kB of memory in use. ENERGY: 20200 1809.6131 1195.9736 0.0000 0.0000 -26241.5429 2834.8089 0.0000 0.0000 5105.9884 -15295.1590 289.5971 -15212.3684 -15216.8899 290.0131 3248.7346 -24.1562 56984.3996 -330.5413 -331.4820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20200 WRITING COORDINATES TO DCD FILE AT STEP 20200 WRITING COORDINATES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART VELOCITIES TIMING: 20300 CPU: 4159.13, 0.2056/step Wall: 4190.02, 0.209559/step, 0.273591 hours remaining, 30908 kB of memory in use. ENERGY: 20300 1760.0174 1103.9844 0.0000 0.0000 -25997.9057 2719.2580 0.0000 0.0000 5134.6482 -15279.9978 291.2226 -15197.8409 -15199.7515 291.4205 3065.3915 -259.3327 56984.3996 85.6381 72.5223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20300 WRITING COORDINATES TO DCD FILE AT STEP 20300 WRITING COORDINATES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART VELOCITIES TIMING: 20400 CPU: 4179.78, 0.2065/step Wall: 4211.03, 0.210099/step, 0.26846 hours remaining, 30908 kB of memory in use. ENERGY: 20400 1740.4940 1037.4385 0.0000 0.0000 -25933.8377 2747.9300 0.0000 0.0000 5132.4824 -15275.4928 291.0998 -15194.1027 -15193.6996 289.9536 3210.1152 -128.8240 56984.3996 -255.8874 -249.0373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES TIMING: 20500 CPU: 4200.35, 0.2057/step Wall: 4231.64, 0.206098/step, 0.257622 hours remaining, 31004 kB of memory in use. ENERGY: 20500 1780.6100 1122.0977 0.0000 0.0000 -26034.4956 2711.1674 0.0000 0.0000 5139.6317 -15280.9888 291.5052 -15200.2603 -15197.7342 289.6704 2490.5209 -417.3154 56984.3996 -298.2263 -295.5329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES TIMING: 20600 CPU: 4220.92, 0.2057/step Wall: 4252.28, 0.20643/step, 0.252303 hours remaining, 31004 kB of memory in use. ENERGY: 20600 1829.6489 1105.6391 0.0000 0.0000 -25915.9094 2706.5367 0.0000 0.0000 5003.5106 -15270.5741 283.7848 -15187.5948 -15194.2455 290.8741 2577.4560 -298.0613 56984.3996 -516.3731 -518.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20600 WRITING COORDINATES TO DCD FILE AT STEP 20600 WRITING COORDINATES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART VELOCITIES TIMING: 20700 CPU: 4241.46, 0.2054/step Wall: 4272.89, 0.206127/step, 0.246208 hours remaining, 31004 kB of memory in use. ENERGY: 20700 1813.4308 1070.3498 0.0000 0.0000 -25923.7764 2709.3024 0.0000 0.0000 5082.5748 -15248.1186 288.2691 -15165.8309 -15170.0878 289.9990 2790.8798 -256.4457 56984.3996 -361.8179 -364.6201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20700 WRITING COORDINATES TO DCD FILE AT STEP 20700 WRITING COORDINATES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART VELOCITIES TIMING: 20800 CPU: 4262.01, 0.2055/step Wall: 4293.58, 0.206844/step, 0.241318 hours remaining, 31140 kB of memory in use. ENERGY: 20800 1770.9652 1097.4284 0.0000 0.0000 -26155.7319 2881.8238 0.0000 0.0000 5144.0984 -15261.4159 291.7586 -15179.2398 -15182.4346 291.7992 3839.0975 470.0414 56984.3996 182.1796 183.8407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES TIMING: 20900 CPU: 4282.57, 0.2056/step Wall: 4314.17, 0.205912/step, 0.234511 hours remaining, 31140 kB of memory in use. ENERGY: 20900 1784.1885 1063.1179 0.0000 0.0000 -25917.2739 2693.9698 0.0000 0.0000 5138.6000 -15237.3977 291.4467 -15154.7076 -15160.1005 293.6901 3066.9195 -377.6406 56984.3996 -169.0258 -169.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20900 WRITING COORDINATES TO DCD FILE AT STEP 20900 WRITING COORDINATES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART VELOCITIES TIMING: 21000 CPU: 4303.11, 0.2054/step Wall: 4334.8, 0.206271/step, 0.22919 hours remaining, 31140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 1753.9967 1087.8917 0.0000 0.0000 -26031.2105 2801.5938 0.0000 0.0000 5113.3050 -15274.4232 290.0121 -15191.7418 -15196.7034 290.8593 3653.8290 127.3532 56984.3996 1.3184 -0.4690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TIMING: 21100 CPU: 4323.66, 0.2055/step Wall: 4355.45, 0.206503/step, 0.223712 hours remaining, 31140 kB of memory in use. ENERGY: 21100 1808.9909 1043.8824 0.0000 0.0000 -26063.7076 2836.7492 0.0000 0.0000 5098.0791 -15276.0061 289.1485 -15193.0222 -15197.4918 289.4452 3526.9644 185.1299 56984.3996 81.1952 80.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21100 WRITING COORDINATES TO DCD FILE AT STEP 21100 WRITING COORDINATES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART VELOCITIES TIMING: 21200 CPU: 4344.21, 0.2055/step Wall: 4376.04, 0.205894/step, 0.217333 hours remaining, 31140 kB of memory in use. ENERGY: 21200 1767.5931 1065.4126 0.0000 0.0000 -25987.9038 2699.9586 0.0000 0.0000 5187.7812 -15267.1582 294.2362 -15186.0940 -15183.9670 291.5525 2905.3965 -381.6046 56984.3996 -122.4955 -121.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES TIMING: 21300 CPU: 4364.82, 0.2061/step Wall: 4396.68, 0.206417/step, 0.212151 hours remaining, 31140 kB of memory in use. ENERGY: 21300 1775.2499 1101.1723 0.0000 0.0000 -26013.8316 2774.6033 0.0000 0.0000 5134.6995 -15228.1067 291.2255 -15146.3060 -15148.4647 291.8526 3134.2504 -15.6097 56984.3996 -183.7404 -188.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21300 WRITING COORDINATES TO DCD FILE AT STEP 21300 WRITING COORDINATES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART VELOCITIES TIMING: 21400 CPU: 4385.39, 0.2057/step Wall: 4417.32, 0.20639/step, 0.20639 hours remaining, 31140 kB of memory in use. ENERGY: 21400 1806.8151 1056.8210 0.0000 0.0000 -26024.0946 2756.0319 0.0000 0.0000 5169.6854 -15234.7412 293.2098 -15151.8444 -15156.8017 293.4850 3025.6189 -159.6849 56984.3996 -67.7156 -72.0881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21400 WRITING COORDINATES TO DCD FILE AT STEP 21400 WRITING COORDINATES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART VELOCITIES TIMING: 21500 CPU: 4405.97, 0.2058/step Wall: 4438.14, 0.208193/step, 0.20241 hours remaining, 31140 kB of memory in use. ENERGY: 21500 1783.8398 1093.1427 0.0000 0.0000 -26159.5636 2860.7547 0.0000 0.0000 5161.3780 -15260.4483 292.7386 -15179.1305 -15176.8849 292.6889 3353.3772 309.3555 56984.3996 50.5177 56.2156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES TIMING: 21600 CPU: 4426.56, 0.2059/step Wall: 4458.91, 0.20772/step, 0.19618 hours remaining, 31140 kB of memory in use. ENERGY: 21600 1793.2930 1081.0522 0.0000 0.0000 -26087.6039 2790.9984 0.0000 0.0000 5187.3916 -15234.8687 294.2141 -15151.9617 -15155.9909 292.5637 3009.4952 11.3609 56984.3996 304.6478 308.6607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES TIMING: 21700 CPU: 4447.14, 0.2058/step Wall: 4479.57, 0.206626/step, 0.189407 hours remaining, 31140 kB of memory in use. ENERGY: 21700 1808.5611 1094.2626 0.0000 0.0000 -26183.5664 2849.1904 0.0000 0.0000 5190.1951 -15241.3571 294.3731 -15159.5338 -15159.3791 293.2555 2970.1455 214.0303 56984.3996 7.5370 10.1218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21700 WRITING COORDINATES TO DCD FILE AT STEP 21700 WRITING COORDINATES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART VELOCITIES TIMING: 21800 CPU: 4467.73, 0.2059/step Wall: 4500.26, 0.206868/step, 0.183883 hours remaining, 31140 kB of memory in use. ENERGY: 21800 1809.8728 1073.6059 0.0000 0.0000 -26244.9878 2865.2349 0.0000 0.0000 5212.3815 -15283.8928 295.6314 -15201.1267 -15202.9806 293.6919 3343.6575 241.4284 56984.3996 267.4127 263.9456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21800 WRITING COORDINATES TO DCD FILE AT STEP 21800 WRITING COORDINATES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART VELOCITIES TIMING: 21900 CPU: 4488.33, 0.206/step Wall: 4520.95, 0.206942/step, 0.1782 hours remaining, 31140 kB of memory in use. ENERGY: 21900 1780.9103 1130.5165 0.0000 0.0000 -26191.8106 2868.9339 0.0000 0.0000 5144.1260 -15267.3239 291.7602 -15185.8076 -15183.2692 292.3952 2980.3322 273.5572 56984.3996 180.8796 188.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21900 WRITING COORDINATES TO DCD FILE AT STEP 21900 WRITING COORDINATES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART VELOCITIES TIMING: 22000 CPU: 4508.95, 0.2062/step Wall: 4541.7, 0.207445/step, 0.172871 hours remaining, 31140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 1823.0782 1104.8251 0.0000 0.0000 -26104.7494 2790.1960 0.0000 0.0000 5118.0570 -15268.5931 290.2816 -15186.9564 -15184.8040 291.9512 2350.0696 -60.1487 56984.3996 170.8611 177.5885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES TIMING: 22100 CPU: 4529.54, 0.2059/step Wall: 4562.37, 0.206724/step, 0.166527 hours remaining, 31140 kB of memory in use. ENERGY: 22100 1808.4225 1077.9971 0.0000 0.0000 -25967.6071 2707.8960 0.0000 0.0000 5146.4401 -15226.8514 291.8914 -15144.4278 -15146.2807 290.2573 2517.6029 -317.3084 56984.3996 -145.8830 -145.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22100 WRITING COORDINATES TO DCD FILE AT STEP 22100 WRITING COORDINATES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART VELOCITIES TIMING: 22200 CPU: 4550.15, 0.2061/step Wall: 4583.04, 0.206716/step, 0.160779 hours remaining, 31140 kB of memory in use. ENERGY: 22200 1812.3130 1147.0797 0.0000 0.0000 -26025.5936 2731.1116 0.0000 0.0000 5088.8713 -15246.2180 288.6263 -15164.8347 -15163.0245 291.4447 2255.0837 -275.0916 56984.3996 -295.1573 -294.5135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22200 WRITING COORDINATES TO DCD FILE AT STEP 22200 WRITING COORDINATES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART VELOCITIES TIMING: 22300 CPU: 4570.77, 0.2062/step Wall: 4603.72, 0.206818/step, 0.155113 hours remaining, 31140 kB of memory in use. ENERGY: 22300 1814.8630 1074.9125 0.0000 0.0000 -26049.8537 2743.0695 0.0000 0.0000 5177.5351 -15239.4736 293.6550 -15157.4260 -15158.0254 291.2628 2406.6695 -251.5199 56984.3996 -286.7033 -285.3215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22300 WRITING COORDINATES TO DCD FILE AT STEP 22300 WRITING COORDINATES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART VELOCITIES TIMING: 22400 CPU: 4591.37, 0.206/step Wall: 4624.42, 0.20698/step, 0.149486 hours remaining, 31140 kB of memory in use. ENERGY: 22400 1772.3521 1126.4115 0.0000 0.0000 -26091.3890 2780.6704 0.0000 0.0000 5161.2592 -15250.6959 292.7319 -15169.3463 -15166.4931 292.8298 3128.5317 -68.1918 56984.3996 0.0739 -0.5609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES TIMING: 22500 CPU: 4611.96, 0.2059/step Wall: 4645.13, 0.207087/step, 0.14381 hours remaining, 31140 kB of memory in use. ENERGY: 22500 1811.1570 1065.9566 0.0000 0.0000 -26154.8746 2850.9352 0.0000 0.0000 5142.6418 -15284.1839 291.6760 -15200.8963 -15204.7162 290.7541 3681.3927 219.7059 56984.3996 -3.5463 -9.1000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES TIMING: 22600 CPU: 4632.56, 0.206/step Wall: 4665.82, 0.206875/step, 0.137917 hours remaining, 31140 kB of memory in use. ENERGY: 22600 1789.5990 1089.2266 0.0000 0.0000 -26124.9886 2821.6379 0.0000 0.0000 5172.3563 -15252.1687 293.3613 -15167.8841 -15174.8749 292.0778 3449.0917 125.9809 56984.3996 229.9564 228.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22600 WRITING COORDINATES TO DCD FILE AT STEP 22600 WRITING COORDINATES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART VELOCITIES TIMING: 22700 CPU: 4653.17, 0.2061/step Wall: 4686.48, 0.206693/step, 0.132054 hours remaining, 31140 kB of memory in use. ENERGY: 22700 1761.4808 1057.2402 0.0000 0.0000 -26032.3025 2753.9574 0.0000 0.0000 5194.7820 -15264.8421 294.6332 -15182.1034 -15183.7561 292.5924 3444.2288 -143.7455 56984.3996 93.6582 90.5808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22700 WRITING COORDINATES TO DCD FILE AT STEP 22700 WRITING COORDINATES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART VELOCITIES TIMING: 22800 CPU: 4673.76, 0.2059/step Wall: 4707.18, 0.206948/step, 0.126468 hours remaining, 31140 kB of memory in use. ENERGY: 22800 1788.5731 1059.3983 0.0000 0.0000 -25964.5706 2717.2698 0.0000 0.0000 5120.0791 -15279.2502 290.3963 -15195.9124 -15199.7388 292.1929 3133.6828 -298.9786 56984.3996 -214.6135 -214.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES TIMING: 22900 CPU: 4694.34, 0.2058/step Wall: 4727.88, 0.207023/step, 0.120763 hours remaining, 31140 kB of memory in use. ENERGY: 22900 1760.2640 1092.8062 0.0000 0.0000 -25968.2012 2713.2821 0.0000 0.0000 5138.5862 -15263.2626 291.4460 -15181.4671 -15180.8952 290.0429 3108.3625 -308.0567 56984.3996 -417.4740 -423.0792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22900 WRITING COORDINATES TO DCD FILE AT STEP 22900 WRITING COORDINATES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART VELOCITIES TIMING: 23000 CPU: 4714.89, 0.2055/step Wall: 4748.53, 0.206459/step, 0.114699 hours remaining, 31140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 1799.5277 1112.2498 0.0000 0.0000 -26154.3736 2794.3837 0.0000 0.0000 5180.0535 -15268.1589 293.7979 -15186.9947 -15183.2845 292.7732 2897.4877 -67.6961 56984.3996 60.0100 56.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES TIMING: 23100 CPU: 4735.49, 0.206/step Wall: 4769.21, 0.20678/step, 0.109134 hours remaining, 31140 kB of memory in use. ENERGY: 23100 1848.2166 1054.1613 0.0000 0.0000 -26051.9589 2796.5476 0.0000 0.0000 5071.1585 -15281.8750 287.6216 -15198.8870 -15203.0712 291.1809 2755.0800 30.0835 56984.3996 90.2915 87.7706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23100 WRITING COORDINATES TO DCD FILE AT STEP 23100 WRITING COORDINATES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART VELOCITIES TIMING: 23200 CPU: 4756.09, 0.206/step Wall: 4789.92, 0.207172/step, 0.103586 hours remaining, 31140 kB of memory in use. ENERGY: 23200 1765.1984 1073.5792 0.0000 0.0000 -26014.1360 2752.4884 0.0000 0.0000 5150.7374 -15272.1326 292.1351 -15190.8874 -15188.8677 289.6539 2729.2989 -170.6614 56984.3996 24.5397 22.0438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES TIMING: 23300 CPU: 4776.68, 0.2059/step Wall: 4810.61, 0.206915/step, 0.0977097 hours remaining, 31140 kB of memory in use. ENERGY: 23300 1824.2752 1102.4840 0.0000 0.0000 -26012.3057 2735.5309 0.0000 0.0000 5074.2378 -15275.7779 287.7963 -15192.8693 -15196.2813 291.4313 2693.5807 -253.4844 56984.3996 -141.0187 -139.6966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23300 WRITING COORDINATES TO DCD FILE AT STEP 23300 WRITING COORDINATES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART VELOCITIES TIMING: 23400 CPU: 4797.29, 0.2061/step Wall: 4831.37, 0.207525/step, 0.0922334 hours remaining, 31140 kB of memory in use. ENERGY: 23400 1818.1284 1077.4549 0.0000 0.0000 -25918.0411 2628.1296 0.0000 0.0000 5131.2048 -15263.1234 291.0273 -15181.9505 -15180.2417 290.0529 2025.2669 -718.8219 56984.3996 -229.6279 -226.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23400 WRITING COORDINATES TO DCD FILE AT STEP 23400 WRITING COORDINATES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART VELOCITIES TIMING: 23500 CPU: 4817.89, 0.206/step Wall: 4852.09, 0.207279/step, 0.0863664 hours remaining, 31140 kB of memory in use. ENERGY: 23500 1807.3440 1100.3199 0.0000 0.0000 -26158.8202 2798.8845 0.0000 0.0000 5180.4132 -15271.8586 293.8183 -15188.9417 -15193.8437 291.1991 3036.1137 -54.8252 56984.3996 -359.8039 -360.1747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES TIMING: 23600 CPU: 4838.49, 0.206/step Wall: 4872.8, 0.207067/step, 0.080526 hours remaining, 31140 kB of memory in use. ENERGY: 23600 1788.0657 1082.5458 0.0000 0.0000 -26142.8053 2794.6716 0.0000 0.0000 5201.4693 -15276.0529 295.0125 -15194.9567 -15192.1653 293.3554 3327.3030 -115.6916 56984.3996 2.8678 3.9226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES TIMING: 23700 CPU: 4859.1, 0.2061/step Wall: 4893.46, 0.206622/step, 0.0746135 hours remaining, 31140 kB of memory in use. ENERGY: 23700 1778.9350 1052.5174 0.0000 0.0000 -26155.1739 2901.8283 0.0000 0.0000 5157.7106 -15264.1825 292.5306 -15180.7134 -15186.3555 292.7601 3865.2456 459.9747 56984.3996 111.0566 104.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23700 WRITING COORDINATES TO DCD FILE AT STEP 23700 WRITING COORDINATES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART VELOCITIES TIMING: 23800 CPU: 4879.71, 0.2061/step Wall: 4914.23, 0.207683/step, 0.0692277 hours remaining, 31140 kB of memory in use. ENERGY: 23800 1830.9281 1096.5403 0.0000 0.0000 -26192.8393 2898.9263 0.0000 0.0000 5119.6759 -15246.7686 290.3734 -15162.3788 -15170.5224 293.9446 3580.1079 387.1467 56984.3996 262.9138 264.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23800 WRITING COORDINATES TO DCD FILE AT STEP 23800 WRITING COORDINATES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART VELOCITIES TIMING: 23900 CPU: 4900.32, 0.2061/step Wall: 4934.91, 0.206783/step, 0.0631837 hours remaining, 31140 kB of memory in use. ENERGY: 23900 1806.1644 1075.3415 0.0000 0.0000 -26142.2406 2807.6644 0.0000 0.0000 5189.4218 -15263.6485 294.3292 -15181.7566 -15180.8696 291.3010 2787.0597 -120.4600 56984.3996 -3.2947 0.5296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23900 WRITING COORDINATES TO DCD FILE AT STEP 23900 WRITING COORDINATES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART VELOCITIES TIMING: 24000 CPU: 4920.92, 0.206/step Wall: 4955.57, 0.206563/step, 0.0573786 hours remaining, 31140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 1840.4951 1040.9386 0.0000 0.0000 -26181.2071 2899.8157 0.0000 0.0000 5171.0669 -15228.8908 293.2882 -15145.2976 -15149.8091 292.1013 3401.0464 477.1090 56984.3996 204.1783 209.2300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TIMING: 24100 CPU: 4941.58, 0.2066/step Wall: 4976.37, 0.208032/step, 0.052008 hours remaining, 31140 kB of memory in use. ENERGY: 24100 1825.1113 1046.2138 0.0000 0.0000 -25994.5270 2775.7565 0.0000 0.0000 5114.0947 -15233.3507 290.0569 -15150.7124 -15150.6290 293.4718 2810.2632 -35.4236 56984.3996 116.5115 116.1777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24100 WRITING COORDINATES TO DCD FILE AT STEP 24100 WRITING COORDINATES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART VELOCITIES TIMING: 24200 CPU: 4962.22, 0.2064/step Wall: 4997.06, 0.206898/step, 0.0459773 hours remaining, 31140 kB of memory in use. ENERGY: 24200 1817.2721 1091.8397 0.0000 0.0000 -26219.6367 2946.8312 0.0000 0.0000 5146.1884 -15217.5054 291.8771 -15134.8444 -15135.4549 292.2278 3829.9666 719.0533 56984.3996 84.7172 84.9280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24200 WRITING COORDINATES TO DCD FILE AT STEP 24200 WRITING COORDINATES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART VELOCITIES TIMING: 24300 CPU: 4982.81, 0.2059/step Wall: 5018.15, 0.210894/step, 0.0410071 hours remaining, 31140 kB of memory in use. ENERGY: 24300 1817.8872 1071.8348 0.0000 0.0000 -26016.1885 2763.5343 0.0000 0.0000 5142.7481 -15220.1841 291.6820 -15136.3329 -15140.9458 292.7950 3385.8906 -94.9894 56984.3996 335.0024 329.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24300 WRITING COORDINATES TO DCD FILE AT STEP 24300 WRITING COORDINATES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART VELOCITIES TIMING: 24400 CPU: 5003.5, 0.2069/step Wall: 5039.23, 0.210784/step, 0.0351307 hours remaining, 31140 kB of memory in use. ENERGY: 24400 1843.2744 1058.4591 0.0000 0.0000 -26056.6954 2795.0529 0.0000 0.0000 5179.4830 -15180.4260 293.7655 -15096.4318 -15102.4284 292.2065 3391.2333 55.9182 56984.3996 -110.4984 -111.0420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES TIMING: 24500 CPU: 5024.08, 0.2058/step Wall: 5059.93, 0.207001/step, 0.0287501 hours remaining, 31140 kB of memory in use. ENERGY: 24500 1801.2813 1095.6484 0.0000 0.0000 -26058.4526 2841.0634 0.0000 0.0000 5158.9339 -15161.5256 292.6000 -15076.8888 -15084.7823 294.6115 3630.4797 289.5439 56984.3996 -115.8527 -116.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES TIMING: 24600 CPU: 5044.66, 0.2058/step Wall: 5080.58, 0.206554/step, 0.0229505 hours remaining, 31140 kB of memory in use. ENERGY: 24600 1802.7703 1124.1960 0.0000 0.0000 -26141.6254 2909.4284 0.0000 0.0000 5141.9990 -15163.2317 291.6395 -15079.6126 -15082.5609 293.6601 4064.5968 647.3534 56984.3996 538.1814 538.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24600 WRITING COORDINATES TO DCD FILE AT STEP 24600 WRITING COORDINATES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART VELOCITIES TIMING: 24700 CPU: 5065.24, 0.2058/step Wall: 5101.21, 0.206289/step, 0.0171908 hours remaining, 31140 kB of memory in use. ENERGY: 24700 1766.1386 1060.3696 0.0000 0.0000 -26114.2437 2923.1261 0.0000 0.0000 5216.5450 -15148.0645 295.8675 -15063.5013 -15069.4963 295.1896 4163.1924 703.1399 56984.3996 681.1046 686.9194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24700 WRITING COORDINATES TO DCD FILE AT STEP 24700 WRITING COORDINATES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART VELOCITIES TIMING: 24800 CPU: 5085.83, 0.2059/step Wall: 5121.91, 0.206944/step, 0.0114969 hours remaining, 31140 kB of memory in use. ENERGY: 24800 1776.2784 1107.9533 0.0000 0.0000 -25951.9343 2731.2289 0.0000 0.0000 5192.5566 -15143.9171 294.5070 -15059.6563 -15066.5214 294.5099 3451.9210 -200.4073 56984.3996 214.3016 211.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES TIMING: 24900 CPU: 5106.41, 0.2058/step Wall: 5142.6, 0.206919/step, 0.00574775 hours remaining, 31140 kB of memory in use. ENERGY: 24900 1763.2819 1072.5546 0.0000 0.0000 -25925.8336 2798.6670 0.0000 0.0000 5168.3251 -15123.0050 293.1327 -15039.6752 -15043.6052 294.4351 3641.7109 213.1789 56984.3996 -69.2053 -65.6674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24900 WRITING COORDINATES TO DCD FILE AT STEP 24900 WRITING COORDINATES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART VELOCITIES TIMING: 25000 CPU: 5126.93, 0.2052/step Wall: 5163.24, 0.206413/step, 0 hours remaining, 31140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1768.8691 1052.6816 0.0000 0.0000 -25874.3799 2766.6324 0.0000 0.0000 5152.8544 -15133.3424 292.2552 -15050.1666 -15053.6856 294.5336 3554.7406 98.6790 56984.3996 199.8317 202.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 25000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 25000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 25000 ========================================== WallClock: 5174.174203 CPUTime: 5136.910000 Memory: 31140 kB