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 4 bastogne.ks.uiuc.edu greg Info: Running on 4 processors. Info: 7372 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq04.concentrateIonsBrief.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.waterbox40-0.2M.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 25000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.4815 0 0 Info: PERIODIC CELL BASIS 2 0 38.4815 0 Info: PERIODIC CELL BASIS 3 0 0 38.4815 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ./eq03.waterbox40-0.2M.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ./eq04.concentrateIonsBrief.4CPU.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.concentrateIonsBrief.4CPU.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.concentrateIonsBrief.4CPU Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.concentrateIonsBrief.4CPU.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL BOUNDARY FORCES ACTIVE Info: TCL BOUNDARY FORCES SCRIPT set sphereCenter "0.0 0.0 0.0" set sphereRadius 10.0 set maxForce 5.0 set pdbSource waterbox40-0.2M.pdb set tclBCScript concentrateIonsBrief.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 32 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-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 1163183941 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 7372 kB of memory in use. Info: Entering startup phase 1 with 7372 kB of memory in use. Info: Entering startup phase 2 with 7372 kB of memory in use. Info: Entering startup phase 3 with 7372 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 7968 kB of memory in use. Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7968 kB of memory in use. Info: Entering startup phase 6 with 7372 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7372 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 7904 kB of memory in use. Info: Finished startup with 7904 kB of memory 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 -15203.9063 -15203.9063 287.3234 2785.1777 112.0507 56984.3996 2785.1777 112.0507 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Step 100, average number of ions outside the sphere: 13.0 Info: Initial time: 4 CPUs 0.140866 s/step 1.6304 days/ns 7904 kB memory TIMING: 100 CPU: 0.07, 0.0005/step Wall: 15.3881, 0.144407/step, 0.998812 hours remaining, 7904 kB of memory in use. ENERGY: 100 1783.7766 1083.4055 0.0000 0.0000 -26072.0765 2804.3508 0.0000 0.0000 5114.2177 -15286.3258 290.0638 -15204.3224 -15203.8078 290.0193 2986.4281 13.7072 56984.3996 -36.9921 -33.2159 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 LDB: LOAD: AVG 5.26761 MAX 11.9068 MSGS: TOTAL 3 MAXC 1 MAXP 3 None Info: Adjusted background load on 2 nodes. LDB: LOAD: AVG 5.54276 MAX 6.64913 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 LDB: LOAD: AVG 5.54276 MAX 5.81913 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 TCL: Step 200, average number of ions outside the sphere: 13.0 Info: Initial time: 4 CPUs 0.136651 s/step 1.58161 days/ns 13960 kB memory TIMING: 200 CPU: 0.46, 0.0039/step Wall: 29.3956, 0.140075/step, 0.964963 hours remaining, 13960 kB of memory in use. ENERGY: 200 1815.6367 1090.6545 0.0000 0.0000 -26105.9599 2762.1766 0.0000 0.0000 5148.9311 -15288.5609 292.0327 -15205.5069 -15209.0045 291.1027 2505.4490 -265.2667 56984.3996 -214.2143 -202.2003 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 LDB: LOAD: AVG 6.14725 MAX 6.37128 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.14725 MAX 6.26999 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 300, average number of ions outside the sphere: 13.0 Info: Initial time: 4 CPUs 0.0882722 s/step 1.02167 days/ns 13588 kB memory TIMING: 300 CPU: 6.87, 0.0641/step Wall: 38.544, 0.0914844/step, 0.627685 hours remaining, 13588 kB of memory in use. ENERGY: 300 1806.1586 1121.3051 0.0000 0.0000 -26160.1226 2779.3485 0.0000 0.0000 5195.0721 -15258.2384 294.6497 -15175.8069 -15176.3192 292.2559 3001.7631 -127.7919 56984.3996 -221.6827 -226.1418 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 LDB: LOAD: AVG 6.12764 MAX 6.40903 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.12764 MAX 6.24916 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 400, average number of ions outside the sphere: 13.0 Info: Benchmark time: 4 CPUs 0.0878059 s/step 1.01627 days/ns 13588 kB memory TIMING: 400 CPU: 13.25, 0.0638/step Wall: 47.6461, 0.0910202/step, 0.621971 hours remaining, 13588 kB of memory in use. ENERGY: 400 1800.1451 1069.5051 0.0000 0.0000 -25986.5950 2702.5505 0.0000 0.0000 5182.7980 -15231.5963 293.9535 -15149.0669 -15150.5280 293.6737 3108.4611 -346.8197 56984.3996 -117.5206 -119.4140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES TCL: Step 500, average number of ions outside the sphere: 13.0 Info: Benchmark time: 4 CPUs 0.0882027 s/step 1.02086 days/ns 13588 kB memory TIMING: 500 CPU: 19.35, 0.061/step Wall: 56.4668, 0.0882072/step, 0.600299 hours remaining, 13588 kB of memory in use. ENERGY: 500 1807.3118 1079.8393 0.0000 0.0000 -26017.8537 2683.8977 0.0000 0.0000 5204.7343 -15242.0707 295.1977 -15160.2832 -15159.6509 291.6462 2734.6867 -501.0441 56984.3996 -516.1368 -517.3330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES TCL: Step 600, average number of ions outside the sphere: 13.0 Info: Benchmark time: 4 CPUs 0.0876646 s/step 1.01464 days/ns 13616 kB memory TIMING: 600 CPU: 25.47, 0.0612/step Wall: 65.2338, 0.08767/step, 0.594208 hours remaining, 13616 kB of memory in use. ENERGY: 600 1813.6178 1052.2081 0.0000 0.0000 -25997.5425 2788.9592 0.0000 0.0000 5110.5092 -15232.2482 289.8535 -15149.5650 -15151.0073 292.4545 3050.2440 32.5312 56984.3996 -274.7656 -275.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TCL: Step 700, average number of ions outside the sphere: 13.0 TIMING: 700 CPU: 31.69, 0.0622/step Wall: 73.9932, 0.0875939/step, 0.591259 hours remaining, 13616 kB of memory in use. ENERGY: 700 1839.3588 1114.0786 0.0000 0.0000 -25980.1508 2644.7024 0.0000 0.0000 5182.9498 -15199.0611 293.9621 -15117.5956 -15115.0305 291.3767 1965.0922 -736.5302 56984.3996 -365.5122 -361.4130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TCL: Step 800, average number of ions outside the sphere: 13.0 TIMING: 800 CPU: 38.04, 0.0635/step Wall: 82.7033, 0.0871009/step, 0.585512 hours remaining, 13616 kB of memory in use. ENERGY: 800 1859.4046 1126.0530 0.0000 0.0000 -26032.9067 2631.8593 0.0000 0.0000 5244.6356 -15170.9541 297.4608 -15089.0932 -15088.1472 294.0035 1433.0927 -846.5102 56984.3996 -700.9406 -703.8444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TCL: Step 900, average number of ions outside the sphere: 13.0 TIMING: 900 CPU: 44.26, 0.0622/step Wall: 91.4473, 0.08744/step, 0.585363 hours remaining, 13616 kB of memory in use. ENERGY: 900 1819.5011 1066.6925 0.0000 0.0000 -26213.7541 2963.3088 0.0000 0.0000 5223.4161 -15140.8356 296.2573 -15059.1840 -15055.7838 294.5103 2913.3943 832.0845 56984.3996 68.4183 72.2777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TCL: Step 1000, average number of ions outside the sphere: 13.0 TIMING: 1000 CPU: 50.61, 0.0635/step Wall: 100.364, 0.0891668/step, 0.594445 hours remaining, 13616 kB of memory 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 1856.7062 1118.3326 0.0000 0.0000 -26077.6336 2825.7829 0.0000 0.0000 5148.3036 -15128.5083 291.9971 -15046.0610 -15045.4673 294.3102 2521.2247 214.0911 56984.3996 424.4831 422.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TCL: Step 1100, average number of ions outside the sphere: 13.0 TIMING: 1100 CPU: 56.81, 0.062/step Wall: 109.221, 0.0885659/step, 0.587979 hours remaining, 13616 kB of memory in use. ENERGY: 1100 1840.9346 1089.5141 0.0000 0.0000 -25954.6302 2659.4539 0.0000 0.0000 5257.5187 -15107.2089 298.1915 -15026.2071 -15021.3600 295.5131 1627.5699 -522.2177 56984.3996 -206.6086 -213.2297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TCL: Step 1200, average number of ions outside the sphere: 13.0 TIMING: 1200 CPU: 63.07, 0.0626/step Wall: 117.943, 0.087226/step, 0.576661 hours remaining, 13616 kB of memory in use. ENERGY: 1200 1855.3197 1124.0409 0.0000 0.0000 -25929.2235 2659.0825 0.0000 0.0000 5219.8068 -15070.9736 296.0526 -14988.9511 -14988.8433 297.4542 1707.5222 -518.4313 56984.3996 -255.9847 -252.4997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TCL: Step 1300, average number of ions outside the sphere: 13.0 TIMING: 1300 CPU: 69.19, 0.0612/step Wall: 126.754, 0.0881132/step, 0.580079 hours remaining, 13616 kB of memory in use. ENERGY: 1300 1817.1458 1088.8503 0.0000 0.0000 -25940.1116 2713.7895 0.0000 0.0000 5247.3972 -15072.9288 297.6174 -14992.4802 -14986.3166 296.3134 2100.7042 -254.6716 56984.3996 -308.4597 -308.8352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TCL: Step 1400, average number of ions outside the sphere: 13.0 TIMING: 1400 CPU: 75.28, 0.0609/step Wall: 135.414, 0.0865925/step, 0.567662 hours remaining, 13616 kB of memory in use. ENERGY: 1400 1871.8758 1135.8334 0.0000 0.0000 -26092.8240 2847.0609 0.0000 0.0000 5165.8966 -15072.1572 292.9949 -14989.2868 -14991.4259 296.6386 2547.1774 414.7958 56984.3996 239.4443 240.9683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TCL: Step 1500, average number of ions outside the sphere: 12.56 TIMING: 1500 CPU: 81.56, 0.0628/step Wall: 144.22, 0.0880607/step, 0.574841 hours remaining, 13616 kB of memory in use. ENERGY: 1500 1821.2628 1140.8568 0.0000 0.0000 -26146.9538 2868.6191 0.0000 0.0000 5204.9385 -15111.2766 295.2093 -15030.8218 -15022.2476 296.8030 2773.3476 359.5890 56984.3996 474.4695 475.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TCL: Step 1600, average number of ions outside the sphere: 12.0 TIMING: 1600 CPU: 87.75, 0.0619/step Wall: 152.943, 0.0872311/step, 0.567002 hours remaining, 13616 kB of memory in use. ENERGY: 1600 1809.2448 1088.9094 0.0000 0.0000 -25855.4519 2668.4870 0.0000 0.0000 5198.7336 -15090.0772 294.8573 -15009.0342 -15004.5147 292.6127 2134.8631 -332.6561 56984.3996 -22.1266 -26.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TCL: Step 1700, average number of ions outside the sphere: 12.0 TIMING: 1700 CPU: 93.88, 0.0613/step Wall: 161.942, 0.0899873/step, 0.582417 hours remaining, 13616 kB of memory in use. ENERGY: 1700 1844.1100 1089.9331 0.0000 0.0000 -26032.7556 2812.8324 0.0000 0.0000 5224.0094 -15061.8707 296.2909 -14977.8202 -14984.3643 294.7494 3086.4246 300.7221 56984.3996 114.1668 117.7377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TCL: Step 1800, average number of ions outside the sphere: 12.0 TIMING: 1800 CPU: 100.19, 0.0631/step Wall: 170.763, 0.0882156/step, 0.5685 hours remaining, 13616 kB of memory in use. ENERGY: 1800 1772.5215 1112.5792 0.0000 0.0000 -25915.2321 2730.0478 0.0000 0.0000 5255.9200 -15044.1636 298.1008 -14963.0314 -14958.6365 295.7182 2815.9886 -6.7004 56984.3996 154.8595 155.3917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TCL: Step 1900, average number of ions outside the sphere: 13.0 TIMING: 1900 CPU: 106.38, 0.0619/step Wall: 179.706, 0.0894255/step, 0.573813 hours remaining, 13756 kB of memory in use. ENERGY: 1900 1864.1940 1072.3708 0.0000 0.0000 -25943.2273 2769.1644 0.0000 0.0000 5220.4365 -15017.0616 296.0883 -14933.3171 -14938.8898 297.4613 2731.0419 146.5704 56984.3996 135.1161 131.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TCL: Step 2000, average number of ions outside the sphere: 12.45 TIMING: 2000 CPU: 112.74, 0.0636/step Wall: 188.589, 0.0888299/step, 0.567524 hours remaining, 13756 kB of memory 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 1864.0635 1113.1087 0.0000 0.0000 -26055.0475 2824.8914 0.0000 0.0000 5217.0492 -15035.9347 295.8961 -14953.3457 -14952.7914 297.2379 2508.4868 243.5610 56984.3996 65.9675 69.6487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TCL: Step 2100, average number of ions outside the sphere: 12.0 TIMING: 2100 CPU: 119.06, 0.0632/step Wall: 197.352, 0.0876285/step, 0.557415 hours remaining, 13756 kB of memory in use. ENERGY: 2100 1865.8011 1107.1631 0.0000 0.0000 -26187.8315 2920.0472 0.0000 0.0000 5264.9794 -15029.8406 298.6146 -14947.6221 -14944.9476 296.9296 3178.2900 688.1463 56984.3996 586.1001 589.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TCL: Step 2200, average number of ions outside the sphere: 12.0 TIMING: 2200 CPU: 125.44, 0.0638/step Wall: 206.094, 0.0874279/step, 0.55371 hours remaining, 13756 kB of memory in use. ENERGY: 2200 1830.1010 1065.3228 0.0000 0.0000 -25872.4984 2720.7325 0.0000 0.0000 5198.9482 -15057.3940 294.8695 -14974.6442 -14974.3187 297.3916 2520.2010 -53.5775 56984.3996 135.1057 130.3717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TCL: Step 2300, average number of ions outside the sphere: 12.0 TIMING: 2300 CPU: 131.74, 0.063/step Wall: 214.916, 0.0882116/step, 0.556223 hours remaining, 13756 kB of memory in use. ENERGY: 2300 1820.3128 1100.1435 0.0000 0.0000 -25956.9231 2720.5184 0.0000 0.0000 5240.7524 -15075.1960 297.2405 -14994.2147 -14987.1724 295.1443 2348.1311 -211.1402 56984.3996 -125.0200 -123.7743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TCL: Step 2400, average number of ions outside the sphere: 11.1 TIMING: 2400 CPU: 138.13, 0.0639/step Wall: 223.771, 0.0885501/step, 0.555898 hours remaining, 13756 kB of memory in use. ENERGY: 2400 1834.9289 1130.9737 0.0000 0.0000 -26050.4413 2785.3116 0.0000 0.0000 5257.4718 -15041.7554 298.1888 -14960.5284 -14953.8209 294.9437 2619.8243 37.1377 56984.3996 332.9608 333.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TCL: Step 2500, average number of ions outside the sphere: 11.0 TIMING: 2500 CPU: 144.48, 0.0635/step Wall: 232.591, 0.0882058/step, 0.551286 hours remaining, 13756 kB of memory in use. ENERGY: 2500 1861.7649 1073.9987 0.0000 0.0000 -26092.6220 2872.4351 0.0000 0.0000 5223.4558 -15060.9675 296.2595 -14978.2055 -14977.6050 296.2143 3194.6063 518.3752 56984.3996 414.0518 407.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TCL: Step 2600, average number of ions outside the sphere: 11.0 TIMING: 2600 CPU: 150.62, 0.0614/step Wall: 241.369, 0.0877743/step, 0.546151 hours remaining, 13756 kB of memory in use. ENERGY: 2600 1841.2012 1095.9083 0.0000 0.0000 -25989.3020 2852.2824 0.0000 0.0000 5176.0188 -15023.8914 293.5690 -14941.5027 -14938.7655 296.5072 2996.9657 503.3435 56984.3996 359.7627 360.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TCL: Step 2700, average number of ions outside the sphere: 11.0 TIMING: 2700 CPU: 156.85, 0.0623/step Wall: 250.22, 0.0885103/step, 0.548272 hours remaining, 13756 kB of memory in use. ENERGY: 2700 1864.5859 1143.2296 0.0000 0.0000 -26096.1718 2793.8232 0.0000 0.0000 5288.2547 -15006.2782 299.9347 -14923.9157 -14920.3007 298.8859 2373.0319 17.9872 56984.3996 251.4134 251.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TCL: Step 2800, average number of ions outside the sphere: 11.63 TIMING: 2800 CPU: 163.06, 0.0621/step Wall: 259.135, 0.0891577/step, 0.549806 hours remaining, 13756 kB of memory in use. ENERGY: 2800 1879.1818 1067.5006 0.0000 0.0000 -25855.3801 2659.1549 0.0000 0.0000 5229.4213 -15020.1216 296.5979 -14938.0967 -14933.5870 296.0740 1699.6422 -469.7229 56984.3996 -82.5296 -81.8729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TCL: Step 2900, average number of ions outside the sphere: 10.98 TIMING: 2900 CPU: 169.35, 0.0629/step Wall: 267.987, 0.088513/step, 0.543372 hours remaining, 13756 kB of memory in use. ENERGY: 2900 1873.2785 1116.8683 0.0000 0.0000 -25960.4435 2739.5184 0.0000 0.0000 5195.1457 -15035.6326 294.6538 -14951.8722 -14954.4093 296.4544 2331.2389 -132.6412 56984.3996 -278.8727 -277.3421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TCL: Step 3000, average number of ions outside the sphere: 10.0 TIMING: 3000 CPU: 175.55, 0.062/step Wall: 276.872, 0.088856/step, 0.543009 hours remaining, 13756 kB of memory 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 1880.6305 1085.1021 0.0000 0.0000 -26040.8788 2801.3906 0.0000 0.0000 5248.0675 -15025.6881 297.6554 -14942.2449 -14942.0511 296.8417 2976.6051 218.3513 56984.3996 200.2496 196.2149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TCL: Step 3100, average number of ions outside the sphere: 11.0 TIMING: 3100 CPU: 181.82, 0.0627/step Wall: 285.659, 0.0878717/step, 0.534553 hours remaining, 13756 kB of memory in use. ENERGY: 3100 1869.6891 1103.0193 0.0000 0.0000 -26058.4380 2848.5843 0.0000 0.0000 5233.9652 -15003.1800 296.8556 -14920.9263 -14917.6819 295.7865 2967.0549 400.7636 56984.3996 93.9436 94.1600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TCL: Step 3200, average number of ions outside the sphere: 12.0 TIMING: 3200 CPU: 188, 0.0618/step Wall: 294.439, 0.0877934/step, 0.531638 hours remaining, 13756 kB of memory in use. ENERGY: 3200 1852.0459 1073.0574 0.0000 0.0000 -25896.6901 2760.8084 0.0000 0.0000 5234.6876 -14976.0908 296.8965 -14892.3386 -14893.1673 299.0562 2715.1355 145.8933 56984.3996 406.4830 402.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TCL: Step 3300, average number of ions outside the sphere: 11.22 TIMING: 3300 CPU: 194.19, 0.0619/step Wall: 303.324, 0.0888525/step, 0.535583 hours remaining, 13756 kB of memory in use. ENERGY: 3300 1824.8607 1067.3920 0.0000 0.0000 -25794.3316 2635.7425 0.0000 0.0000 5297.6855 -14968.6510 300.4696 -14886.5192 -14882.2609 296.9587 2506.1098 -433.8968 56984.3996 -209.3868 -206.6656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TCL: Step 3400, average number of ions outside the sphere: 9.37 TIMING: 3400 CPU: 200.31, 0.0612/step Wall: 312.148, 0.0882436/step, 0.529461 hours remaining, 13892 kB of memory in use. ENERGY: 3400 1809.5357 1083.0689 0.0000 0.0000 -25902.5266 2783.2845 0.0000 0.0000 5260.6880 -14965.9494 298.3712 -14883.0765 -14881.4603 296.3319 3441.0984 234.3577 56984.3996 -113.7549 -113.2150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TCL: Step 3500, average number of ions outside the sphere: 10.0 TIMING: 3500 CPU: 206.37, 0.0606/step Wall: 321.015, 0.0886671/step, 0.52954 hours remaining, 13892 kB of memory in use. ENERGY: 3500 1834.3197 1066.6700 0.0000 0.0000 -25759.2756 2713.7159 0.0000 0.0000 5200.1547 -14944.4153 294.9379 -14859.8682 -14866.2865 295.8377 3215.9680 15.6216 56984.3996 18.3094 13.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TCL: Step 3600, average number of ions outside the sphere: 10.0 TIMING: 3600 CPU: 212.59, 0.0622/step Wall: 329.882, 0.0886718/step, 0.527104 hours remaining, 13892 kB of memory in use. ENERGY: 3600 1788.1544 1130.7342 0.0000 0.0000 -25871.4502 2754.2904 0.0000 0.0000 5288.6696 -14909.6016 299.9583 -14826.1728 -14828.4979 297.8313 3332.4542 103.4098 56984.3996 89.1966 93.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TCL: Step 3700, average number of ions outside the sphere: 10.13 TIMING: 3700 CPU: 218.86, 0.0627/step Wall: 338.653, 0.0877071/step, 0.518934 hours remaining, 13892 kB of memory in use. ENERGY: 3700 1798.6711 1105.2255 0.0000 0.0000 -25893.0837 2802.3128 0.0000 0.0000 5242.8523 -14944.0221 297.3596 -14862.4056 -14857.7475 297.3769 3741.2453 295.0489 56984.3996 155.6768 149.7420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TCL: Step 3800, average number of ions outside the sphere: 11.0 TIMING: 3800 CPU: 225.24, 0.0638/step Wall: 347.396, 0.0874313/step, 0.514873 hours remaining, 13892 kB of memory in use. ENERGY: 3800 1839.5206 1070.7532 0.0000 0.0000 -25824.7491 2708.6218 0.0000 0.0000 5261.2029 -14944.6505 298.4004 -14860.2571 -14866.2620 297.4282 3313.0004 -109.1165 56984.3996 154.2194 148.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TCL: Step 3900, average number of ions outside the sphere: 10.09 TIMING: 3900 CPU: 231.49, 0.0625/step Wall: 356.123, 0.087274/step, 0.511523 hours remaining, 13892 kB of memory in use. ENERGY: 3900 1811.2329 1122.4437 0.0000 0.0000 -25983.9085 2803.7685 0.0000 0.0000 5283.3044 -14963.1591 299.6540 -14880.9680 -14878.5983 298.6702 3045.5768 230.7287 56984.3996 67.1966 73.2841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TCL: Step 4000, average number of ions outside the sphere: 10.0 TIMING: 4000 CPU: 237.73, 0.0624/step Wall: 364.998, 0.088742/step, 0.517662 hours remaining, 13892 kB of memory 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 1867.4964 1071.6955 0.0000 0.0000 -25770.6617 2729.0815 0.0000 0.0000 5164.3511 -14938.0372 292.9073 -14854.5922 -14857.3286 297.0970 2561.2489 174.4995 56984.3996 160.9635 163.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TCL: Step 4100, average number of ions outside the sphere: 10.0 TIMING: 4100 CPU: 243.94, 0.0621/step Wall: 373.884, 0.088867/step, 0.515922 hours remaining, 13892 kB of memory in use. ENERGY: 4100 1843.9347 1090.5592 0.0000 0.0000 -25852.2390 2689.2009 0.0000 0.0000 5308.8979 -14919.6463 301.1055 -14836.7009 -14838.1301 300.4199 2533.4152 -159.9043 56984.3996 104.3876 112.9929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TCL: Step 4200, average number of ions outside the sphere: 10.0 TIMING: 4200 CPU: 250.23, 0.0629/step Wall: 382.595, 0.0871036/step, 0.503265 hours remaining, 13892 kB of memory in use. ENERGY: 4200 1833.0084 1072.8654 0.0000 0.0000 -25848.4230 2761.1564 0.0000 0.0000 5272.5076 -14908.8853 299.0416 -14825.2104 -14829.2675 297.6902 3210.8210 273.0633 56984.3996 95.3823 96.6775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TCL: Step 4300, average number of ions outside the sphere: 9.37 TIMING: 4300 CPU: 256.52, 0.0629/step Wall: 391.753, 0.0915807/step, 0.526589 hours remaining, 14080 kB of memory in use. ENERGY: 4300 1796.1942 1124.1047 0.0000 0.0000 -25834.6892 2762.8123 0.0000 0.0000 5261.9030 -14889.6750 298.4401 -14807.0784 -14806.4685 299.4582 3394.1092 345.7800 56984.3996 273.8981 278.1927 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 LDB: LOAD: AVG 6.08044 MAX 6.41818 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.08044 MAX 6.2012 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 4400, average number of ions outside the sphere: 9.0 TIMING: 4400 CPU: 262.79, 0.0627/step Wall: 400.813, 0.0905984/step, 0.518424 hours remaining, 14080 kB of memory in use. ENERGY: 4400 1849.4280 1109.1848 0.0000 0.0000 -25841.6744 2735.6129 0.0000 0.0000 5274.3050 -14873.1437 299.1435 -14788.6227 -14795.6566 299.0521 3312.1206 135.2031 56984.3996 388.0155 387.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TCL: Step 4500, average number of ions outside the sphere: 9.0 TIMING: 4500 CPU: 269.27, 0.0648/step Wall: 409.612, 0.0879949/step, 0.501082 hours remaining, 14264 kB of memory in use. ENERGY: 4500 1756.5055 1060.8116 0.0000 0.0000 -25688.4913 2736.2381 0.0000 0.0000 5319.8802 -14815.0559 301.7284 -14732.1941 -14733.9015 300.2520 3649.3906 310.9411 56984.3996 274.3990 274.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TCL: Step 4600, average number of ions outside the sphere: 9.18 TIMING: 4600 CPU: 275.65, 0.0638/step Wall: 418.317, 0.0870523/step, 0.493296 hours remaining, 14264 kB of memory in use. ENERGY: 4600 1815.2408 1063.8900 0.0000 0.0000 -25620.0593 2638.0405 0.0000 0.0000 5293.6921 -14809.1959 300.2431 -14724.7145 -14733.8580 300.6673 3468.7725 -160.0317 56984.3996 -69.8435 -69.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TCL: Step 4700, average number of ions outside the sphere: 9.0 TIMING: 4700 CPU: 282, 0.0635/step Wall: 427.098, 0.0878052/step, 0.495124 hours remaining, 14264 kB of memory in use. ENERGY: 4700 1759.0365 1108.8681 0.0000 0.0000 -25665.2185 2665.4159 0.0000 0.0000 5319.9375 -14811.9604 301.7317 -14729.8456 -14729.6752 299.9541 3840.2893 -17.1737 56984.3996 -45.0127 -46.8350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TCL: Step 4800, average number of ions outside the sphere: 9.0 TIMING: 4800 CPU: 288.32, 0.0632/step Wall: 435.938, 0.0883973/step, 0.496007 hours remaining, 14264 kB of memory in use. ENERGY: 4800 1800.8821 1125.5030 0.0000 0.0000 -25836.9295 2859.4674 0.0000 0.0000 5237.4182 -14813.6589 297.0514 -14729.6859 -14736.0724 300.5995 4631.5682 848.3391 56984.3996 245.1835 239.7071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TCL: Step 4900, average number of ions outside the sphere: 8.3 TIMING: 4900 CPU: 294.62, 0.063/step Wall: 444.757, 0.0881932/step, 0.492412 hours remaining, 14264 kB of memory in use. ENERGY: 4900 1767.9823 1075.8810 0.0000 0.0000 -25636.3906 2662.8553 0.0000 0.0000 5337.5116 -14792.1605 302.7284 -14708.3841 -14713.5883 300.7316 3797.7845 -7.7460 56984.3996 241.9272 237.6626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TCL: Step 5000, average number of ions outside the sphere: 8.0 TIMING: 5000 CPU: 301.01, 0.0639/step Wall: 453.583, 0.088264/step, 0.490356 hours remaining, 14264 kB of memory 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 1805.3420 1073.2061 0.0000 0.0000 -25630.4193 2688.7629 0.0000 0.0000 5288.4904 -14774.6179 299.9481 -14690.4204 -14697.3668 302.1950 3994.4684 131.0372 56984.3996 158.3059 154.9435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TCL: Step 5100, average number of ions outside the sphere: 8.0 TIMING: 5100 CPU: 307.39, 0.0638/step Wall: 462.407, 0.0882352/step, 0.487744 hours remaining, 14264 kB of memory in use. ENERGY: 5100 1774.1445 1125.0527 0.0000 0.0000 -25658.3876 2660.3051 0.0000 0.0000 5308.2131 -14790.6721 301.0667 -14708.7530 -14707.0877 300.9594 3810.5183 -172.6126 56984.3996 -43.2978 -43.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TCL: Step 5200, average number of ions outside the sphere: 8.84 TIMING: 5200 CPU: 313.87, 0.0648/step Wall: 471.235, 0.0882771/step, 0.485524 hours remaining, 14264 kB of memory in use. ENERGY: 5200 1794.0001 1070.7012 0.0000 0.0000 -25618.7444 2689.9895 0.0000 0.0000 5269.8527 -14794.2010 298.8910 -14710.2679 -14716.9030 300.4869 3834.1315 25.4288 56984.3996 -58.4319 -61.1961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TCL: Step 5300, average number of ions outside the sphere: 8.22 TIMING: 5300 CPU: 320.28, 0.0641/step Wall: 479.944, 0.0870951/step, 0.476604 hours remaining, 14264 kB of memory in use. ENERGY: 5300 1773.6675 1116.8110 0.0000 0.0000 -25740.7406 2742.8165 0.0000 0.0000 5315.2136 -14792.2319 301.4638 -14709.4285 -14711.4561 299.5371 4074.2524 328.5475 56984.3996 43.5580 37.1755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TCL: Step 5400, average number of ions outside the sphere: 7.83 TIMING: 5400 CPU: 326.59, 0.0631/step Wall: 488.729, 0.0878476/step, 0.478282 hours remaining, 14264 kB of memory in use. ENERGY: 5400 1802.6033 1112.6349 0.0000 0.0000 -25785.0262 2751.4317 0.0000 0.0000 5289.8429 -14828.5133 300.0248 -14745.9889 -14745.7651 299.4648 3822.4576 334.3347 56984.3996 509.7349 508.5508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TCL: Step 5500, average number of ions outside the sphere: 6.05 TIMING: 5500 CPU: 333, 0.0641/step Wall: 497.555, 0.088264/step, 0.478097 hours remaining, 14264 kB of memory in use. ENERGY: 5500 1797.7329 1079.9014 0.0000 0.0000 -25687.1762 2698.1805 0.0000 0.0000 5263.2672 -14848.0941 298.5175 -14764.1925 -14770.3283 300.3056 3405.1162 120.5095 56984.3996 70.9573 72.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TCL: Step 5600, average number of ions outside the sphere: 7.0 TIMING: 5600 CPU: 339.4, 0.064/step Wall: 506.336, 0.0878052/step, 0.473172 hours remaining, 14264 kB of memory in use. ENERGY: 5600 1817.0415 1089.2547 0.0000 0.0000 -25738.9954 2690.5895 0.0000 0.0000 5277.3780 -14864.7316 299.3178 -14781.4211 -14785.2852 297.2972 3318.8428 -38.1396 56984.3996 -74.0830 -73.6772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TCL: Step 5700, average number of ions outside the sphere: 6.31 TIMING: 5700 CPU: 345.84, 0.0644/step Wall: 515.14, 0.0880439/step, 0.472013 hours remaining, 14264 kB of memory in use. ENERGY: 5700 1797.0576 1116.4954 0.0000 0.0000 -25732.5757 2678.5546 0.0000 0.0000 5268.5849 -14871.8832 298.8191 -14788.8739 -14791.3181 297.1252 2985.4003 -102.6168 56984.3996 48.1970 48.0611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TCL: Step 5800, average number of ions outside the sphere: 7.0 TIMING: 5800 CPU: 352.32, 0.0648/step Wall: 523.932, 0.0879224/step, 0.46892 hours remaining, 14264 kB of memory in use. ENERGY: 5800 1789.8703 1127.9693 0.0000 0.0000 -25716.2309 2654.1494 0.0000 0.0000 5277.3487 -14866.8932 299.3162 -14784.1921 -14786.9038 297.7891 2743.4877 -226.8022 56984.3996 -42.4100 -35.8273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TCL: Step 5900, average number of ions outside the sphere: 6.02 TIMING: 5900 CPU: 358.79, 0.0647/step Wall: 532.68, 0.0874741/step, 0.464099 hours remaining, 14264 kB of memory in use. ENERGY: 5900 1749.3228 1062.7778 0.0000 0.0000 -25722.2551 2770.8935 0.0000 0.0000 5274.6020 -14864.6590 299.1604 -14783.4110 -14780.9615 298.7667 3725.1179 461.9845 56984.3996 -81.0748 -81.2723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TCL: Step 6000, average number of ions outside the sphere: 8.0 TIMING: 6000 CPU: 365.18, 0.0639/step Wall: 541.486, 0.0880572/step, 0.464746 hours remaining, 14264 kB of memory 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 1815.8850 1138.1067 0.0000 0.0000 -25875.9303 2804.4036 0.0000 0.0000 5265.9029 -14851.6321 298.6670 -14768.7113 -14771.2599 299.4105 3875.5804 487.6387 56984.3996 276.7224 277.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Step 6100, average number of ions outside the sphere: 7.82 TIMING: 6100 CPU: 371.57, 0.0639/step Wall: 550.263, 0.0877713/step, 0.4608 hours remaining, 14264 kB of memory in use. ENERGY: 6100 1768.0504 1173.1116 0.0000 0.0000 -25872.3184 2810.7887 0.0000 0.0000 5254.0845 -14866.2831 297.9967 -14784.9862 -14781.6529 298.3399 3470.4233 442.2463 56984.3996 272.4896 275.8909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TCL: Step 6200, average number of ions outside the sphere: 6.69 TIMING: 6200 CPU: 377.84, 0.0627/step Wall: 559.006, 0.0874341/step, 0.456601 hours remaining, 14264 kB of memory in use. ENERGY: 6200 1826.9213 1130.7028 0.0000 0.0000 -25891.4091 2789.9914 0.0000 0.0000 5303.0311 -14840.7624 300.7728 -14757.4730 -14762.1894 299.3023 3444.6760 337.0225 56984.3996 315.3353 313.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TCL: Step 6300, average number of ions outside the sphere: 5.3 TIMING: 6300 CPU: 384.2, 0.0636/step Wall: 567.744, 0.0873824/step, 0.453903 hours remaining, 14264 kB of memory in use. ENERGY: 6300 1734.8568 1084.6059 0.0000 0.0000 -25750.2807 2732.9478 0.0000 0.0000 5370.5602 -14827.3100 304.6029 -14745.2559 -14745.7042 301.3056 3887.4489 262.4636 56984.3996 400.5536 403.1502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TCL: Step 6400, average number of ions outside the sphere: 6.0 TIMING: 6400 CPU: 390.6, 0.064/step Wall: 576.521, 0.0877683/step, 0.453469 hours remaining, 14264 kB of memory in use. ENERGY: 6400 1821.2389 1176.3061 0.0000 0.0000 -25674.3369 2678.1750 0.0000 0.0000 5137.8769 -14860.7398 291.4057 -14777.7110 -14782.8520 298.8857 3198.2463 -23.9530 56984.3996 270.8784 267.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TCL: Step 6500, average number of ions outside the sphere: 6.0 TIMING: 6500 CPU: 396.99, 0.0639/step Wall: 585.344, 0.0882294/step, 0.453401 hours remaining, 14264 kB of memory in use. ENERGY: 6500 1717.9106 1095.0450 0.0000 0.0000 -25696.6587 2745.1582 0.0000 0.0000 5286.3849 -14852.1599 299.8287 -14768.8321 -14774.9061 297.0812 3888.3849 264.6855 56984.3996 352.1794 348.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TCL: Step 6600, average number of ions outside the sphere: 5.21 TIMING: 6600 CPU: 403.47, 0.0648/step Wall: 594.081, 0.0873688/step, 0.446552 hours remaining, 14264 kB of memory in use. ENERGY: 6600 1750.5355 1058.2042 0.0000 0.0000 -25704.8924 2764.5147 0.0000 0.0000 5275.9642 -14855.6739 299.2376 -14772.9956 -14777.0548 298.8164 3908.1592 474.2929 56984.3996 135.3424 145.2418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TCL: Step 6700, average number of ions outside the sphere: 5.29 TIMING: 6700 CPU: 409.92, 0.0645/step Wall: 603.078, 0.0899654/step, 0.457324 hours remaining, 14264 kB of memory in use. ENERGY: 6700 1797.6033 1149.2266 0.0000 0.0000 -25738.2596 2686.7719 0.0000 0.0000 5242.3123 -14862.3455 297.3290 -14779.6748 -14783.9125 300.7345 3158.5089 -41.7328 56984.3996 190.2136 189.5981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TCL: Step 6800, average number of ions outside the sphere: 4.83 TIMING: 6800 CPU: 416.29, 0.0637/step Wall: 611.886, 0.0880863/step, 0.445325 hours remaining, 14264 kB of memory in use. ENERGY: 6800 1751.8232 1149.3871 0.0000 0.0000 -25682.5345 2641.8975 0.0000 0.0000 5276.3103 -14863.1164 299.2573 -14781.4618 -14782.8930 300.6638 2608.2956 -238.9349 56984.3996 -344.2638 -340.0514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TCL: Step 6900, average number of ions outside the sphere: 3.99 TIMING: 6900 CPU: 422.63, 0.0634/step Wall: 620.609, 0.0872246/step, 0.438546 hours remaining, 14264 kB of memory in use. ENERGY: 6900 1800.3121 1078.4856 0.0000 0.0000 -25715.8950 2753.1637 0.0000 0.0000 5258.9082 -14825.0253 298.2703 -14742.7235 -14745.9481 298.7076 3122.8586 285.8539 56984.3996 -65.6316 -60.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TCL: Step 7000, average number of ions outside the sphere: 3.0 TIMING: 7000 CPU: 429.1, 0.0647/step Wall: 629.422, 0.0881322/step, 0.440661 hours remaining, 14264 kB of memory 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 1794.8251 1087.2100 0.0000 0.0000 -25805.5265 2772.0353 0.0000 0.0000 5289.8413 -14861.6149 300.0247 -14779.0731 -14782.6598 300.1494 3166.9950 289.5956 56984.3996 156.4836 163.9834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TCL: Step 7100, average number of ions outside the sphere: 3.1 TIMING: 7100 CPU: 435.47, 0.0637/step Wall: 638.259, 0.0883746/step, 0.439418 hours remaining, 14264 kB of memory in use. ENERGY: 7100 1787.2451 1120.5610 0.0000 0.0000 -25761.9527 2697.4464 0.0000 0.0000 5301.4689 -14855.2313 300.6842 -14773.6613 -14773.8162 298.7689 3111.2882 42.6004 56984.3996 293.9101 296.8160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TCL: Step 7200, average number of ions outside the sphere: 3.36 TIMING: 7200 CPU: 441.91, 0.0644/step Wall: 647.013, 0.0875415/step, 0.432844 hours remaining, 14264 kB of memory in use. ENERGY: 7200 1772.6631 1102.0201 0.0000 0.0000 -25761.5921 2681.8722 0.0000 0.0000 5329.0113 -14876.0254 302.2463 -14795.2622 -14792.8445 300.5308 3149.4716 -96.1455 56984.3996 74.7984 70.8332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TCL: Step 7300, average number of ions outside the sphere: 3.21 TIMING: 7300 CPU: 448.28, 0.0637/step Wall: 655.768, 0.0875455/step, 0.430432 hours remaining, 14264 kB of memory in use. ENERGY: 7300 1771.4203 1076.8469 0.0000 0.0000 -25672.0264 2642.2936 0.0000 0.0000 5317.4667 -14863.9989 301.5915 -14782.9241 -14781.9526 298.8042 2989.3180 -142.2908 56984.3996 48.2268 42.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TCL: Step 7400, average number of ions outside the sphere: 3.72 TIMING: 7400 CPU: 454.64, 0.0636/step Wall: 664.474, 0.0870616/step, 0.425634 hours remaining, 14264 kB of memory in use. ENERGY: 7400 1776.2762 1118.8719 0.0000 0.0000 -25742.2512 2701.8183 0.0000 0.0000 5251.8660 -14893.4189 297.8709 -14811.1441 -14814.4710 299.2618 3321.0056 101.9318 56984.3996 16.8366 16.5392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TCL: Step 7500, average number of ions outside the sphere: 3.5 TIMING: 7500 CPU: 461.13, 0.0649/step Wall: 673.323, 0.088489/step, 0.430155 hours remaining, 14264 kB of memory in use. ENERGY: 7500 1759.3036 1123.2438 0.0000 0.0000 -25840.0221 2763.7049 0.0000 0.0000 5261.6357 -14932.1342 298.4250 -14849.7297 -14854.6094 296.9225 3362.6151 368.1898 56984.3996 -30.3143 -28.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Step 7600, average number of ions outside the sphere: 3.0 TIMING: 7600 CPU: 467.46, 0.0633/step Wall: 682.18, 0.0885731/step, 0.428103 hours remaining, 14264 kB of memory in use. ENERGY: 7600 1767.7487 1070.0008 0.0000 0.0000 -25792.2372 2789.8064 0.0000 0.0000 5218.5869 -14946.0944 295.9834 -14864.2265 -14866.5745 296.6142 3467.2115 456.9104 56984.3996 431.8693 431.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TCL: Step 7700, average number of ions outside the sphere: 4.0 TIMING: 7700 CPU: 474.05, 0.0659/step Wall: 691.022, 0.0884197/step, 0.424906 hours remaining, 14264 kB of memory in use. ENERGY: 7700 1810.3172 1136.0014 0.0000 0.0000 -25973.0206 2794.4506 0.0000 0.0000 5282.6695 -14949.5820 299.6179 -14867.8909 -14868.6448 297.3957 2997.2938 231.1470 56984.3996 354.3518 354.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TCL: Step 7800, average number of ions outside the sphere: 4.1 TIMING: 7800 CPU: 480.51, 0.0646/step Wall: 699.79, 0.0876739/step, 0.418886 hours remaining, 14264 kB of memory in use. ENERGY: 7800 1807.5674 1106.9550 0.0000 0.0000 -25869.5939 2746.5097 0.0000 0.0000 5273.6603 -14934.9014 299.1070 -14854.7870 -14849.3876 298.3861 2366.5783 90.7699 56984.3996 386.5110 386.9863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TCL: Step 7900, average number of ions outside the sphere: 2.16 TIMING: 7900 CPU: 486.94, 0.0643/step Wall: 708.455, 0.086656/step, 0.411616 hours remaining, 14264 kB of memory in use. ENERGY: 7900 1816.3936 1044.7157 0.0000 0.0000 -25663.8020 2669.4172 0.0000 0.0000 5157.0891 -14976.1864 292.4954 -14894.6890 -14895.3127 297.5276 2053.6772 -126.5421 56984.3996 -178.2052 -174.8781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TCL: Step 8000, average number of ions outside the sphere: 3.28 TIMING: 8000 CPU: 493.38, 0.0644/step Wall: 717.245, 0.0878937/step, 0.415054 hours remaining, 14264 kB of memory 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 1866.0483 1099.1175 0.0000 0.0000 -25834.7142 2651.4180 0.0000 0.0000 5253.1955 -14964.9349 297.9463 -14883.5770 -14883.7096 297.3720 1881.9021 -447.6241 56984.3996 -73.6322 -71.4980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TCL: Step 8100, average number of ions outside the sphere: 4.13 TIMING: 8100 CPU: 499.91, 0.0653/step Wall: 726.011, 0.0876614/step, 0.411522 hours remaining, 14264 kB of memory in use. ENERGY: 8100 1779.5166 1070.0906 0.0000 0.0000 -25685.3534 2595.9730 0.0000 0.0000 5262.7592 -14977.0139 298.4887 -14897.1729 -14892.0422 297.1060 2271.5666 -645.0401 56984.3996 -530.3957 -536.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TCL: Step 8200, average number of ions outside the sphere: 2.94 TIMING: 8200 CPU: 506.35, 0.0644/step Wall: 734.779, 0.087685/step, 0.409197 hours remaining, 14264 kB of memory in use. ENERGY: 8200 1837.1043 1107.4644 0.0000 0.0000 -25954.1390 2785.8901 0.0000 0.0000 5270.5959 -14953.0843 298.9332 -14870.8531 -14873.8808 296.6328 2817.9224 139.4013 56984.3996 94.6451 90.9967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TCL: Step 8300, average number of ions outside the sphere: 0.95 TIMING: 8300 CPU: 512.83, 0.0648/step Wall: 743.951, 0.09172/step, 0.425479 hours remaining, 14264 kB of memory in use. ENERGY: 8300 1801.3587 1092.7785 0.0000 0.0000 -25887.6295 2763.3750 0.0000 0.0000 5258.2304 -14971.8868 298.2318 -14890.6060 -14890.1571 298.4577 2837.6009 117.4895 56984.3996 194.9223 190.9618 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 LDB: LOAD: AVG 6.11288 MAX 6.35265 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.11288 MAX 6.22629 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 8400, average number of ions outside the sphere: 2.0 TIMING: 8400 CPU: 519.35, 0.0652/step Wall: 753.151, 0.0920012/step, 0.424228 hours remaining, 14264 kB of memory in use. ENERGY: 8400 1802.5065 1054.7683 0.0000 0.0000 -25835.1166 2735.8576 0.0000 0.0000 5270.0886 -14971.8956 298.9044 -14890.9744 -14889.2929 296.5400 2888.1183 137.8710 56984.3996 266.7415 267.4430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TCL: Step 8500, average number of ions outside the sphere: 1.57 TIMING: 8500 CPU: 525.74, 0.0639/step Wall: 762.019, 0.08868/step, 0.40645 hours remaining, 14264 kB of memory in use. ENERGY: 8500 1794.3222 1096.4400 0.0000 0.0000 -25694.6339 2646.9568 0.0000 0.0000 5188.4287 -14968.4863 294.2729 -14887.2638 -14887.2639 296.7285 2284.3933 -199.6591 56984.3996 127.5412 127.3103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Step 8600, average number of ions outside the sphere: 1.8 TIMING: 8600 CPU: 532.12, 0.0638/step Wall: 770.892, 0.0887245/step, 0.404189 hours remaining, 14264 kB of memory in use. ENERGY: 8600 1814.7590 1093.7505 0.0000 0.0000 -25680.6119 2616.4208 0.0000 0.0000 5199.9351 -14955.7465 294.9255 -14876.0898 -14871.0616 294.6854 2062.2749 -351.4423 56984.3996 -30.5239 -27.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TCL: Step 8700, average number of ions outside the sphere: 2.77 TIMING: 8700 CPU: 538.47, 0.0635/step Wall: 779.735, 0.0884325/step, 0.400403 hours remaining, 14264 kB of memory in use. ENERGY: 8700 1802.6653 1091.6952 0.0000 0.0000 -25807.6815 2646.8437 0.0000 0.0000 5286.4261 -14980.0511 299.8310 -14900.3112 -14896.1583 294.9783 2594.0368 -331.6908 56984.3996 -23.5753 -27.4076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TCL: Step 8800, average number of ions outside the sphere: 1.55 TIMING: 8800 CPU: 544.81, 0.0634/step Wall: 788.551, 0.0881606/step, 0.396722 hours remaining, 14264 kB of memory in use. ENERGY: 8800 1760.3969 1086.5634 0.0000 0.0000 -25681.0052 2589.4851 0.0000 0.0000 5234.7536 -15009.8062 296.9003 -14930.1959 -14925.7832 295.4621 2432.5780 -565.8241 56984.3996 -246.6184 -252.1290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TCL: Step 8900, average number of ions outside the sphere: 0.85 TIMING: 8900 CPU: 551.08, 0.0627/step Wall: 797.49, 0.0893855/step, 0.399752 hours remaining, 14264 kB of memory in use. ENERGY: 8900 1779.6433 1078.9039 0.0000 0.0000 -25750.0635 2699.7367 0.0000 0.0000 5182.1199 -15009.6597 293.9151 -14929.9801 -14925.6572 293.3884 2439.2915 -27.4382 56984.3996 -176.5309 -173.0737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TCL: Step 9000, average number of ions outside the sphere: 0.0 TIMING: 9000 CPU: 557.38, 0.063/step Wall: 806.402, 0.089126/step, 0.396116 hours remaining, 14264 kB of memory 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 1813.6139 1095.9541 0.0000 0.0000 -25805.9741 2731.1923 0.0000 0.0000 5171.5296 -14993.6842 293.3144 -14912.0165 -14914.6887 295.7863 2763.0634 127.0570 56984.3996 107.0850 107.0085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Step 9100, average number of ions outside the sphere: 0.0 TIMING: 9100 CPU: 563.61, 0.0623/step Wall: 815.326, 0.089232/step, 0.394108 hours remaining, 14264 kB of memory in use. ENERGY: 9100 1786.3524 1160.9163 0.0000 0.0000 -25927.5973 2743.9402 0.0000 0.0000 5260.1327 -14976.2558 298.3397 -14895.5214 -14894.5280 296.1489 2366.8843 -6.9099 56984.3996 -21.1472 -22.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TCL: Step 9200, average number of ions outside the sphere: 1.34 TIMING: 9200 CPU: 570, 0.0639/step Wall: 824.16, 0.0883458/step, 0.38774 hours remaining, 14264 kB of memory in use. ENERGY: 9200 1799.6653 1076.7511 0.0000 0.0000 -25806.0604 2722.2389 0.0000 0.0000 5188.8011 -15018.6040 294.2940 -14938.0976 -14936.2027 297.1415 2408.4867 4.4292 56984.3996 151.5054 145.9033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TCL: Step 9300, average number of ions outside the sphere: 0.0 TIMING: 9300 CPU: 576.26, 0.0626/step Wall: 833.005, 0.0884511/step, 0.385745 hours remaining, 14264 kB of memory in use. ENERGY: 9300 1783.1745 1101.7200 0.0000 0.0000 -25844.9773 2790.4975 0.0000 0.0000 5183.4561 -14986.1292 293.9908 -14906.0944 -14903.0961 296.1236 2801.0679 389.8939 56984.3996 16.3664 19.7472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TCL: Step 9400, average number of ions outside the sphere: 1.8 TIMING: 9400 CPU: 582.62, 0.0636/step Wall: 841.877, 0.0887207/step, 0.384456 hours remaining, 14264 kB of memory in use. ENERGY: 9400 1773.5859 1123.7393 0.0000 0.0000 -25890.8297 2770.0347 0.0000 0.0000 5225.0900 -14998.3798 296.3522 -14917.8166 -14916.7425 297.6165 2970.4877 185.4595 56984.3996 71.5285 67.6989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TCL: Step 9500, average number of ions outside the sphere: 1.68 TIMING: 9500 CPU: 588.96, 0.0634/step Wall: 850.727, 0.0884925/step, 0.381009 hours remaining, 14264 kB of memory in use. ENERGY: 9500 1798.7503 1035.6154 0.0000 0.0000 -25804.5083 2733.0988 0.0000 0.0000 5206.3624 -15030.6813 295.2900 -14951.3849 -14945.2283 294.3375 2493.0909 90.2883 56984.3996 340.2890 346.7661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Step 9600, average number of ions outside the sphere: 2.11 TIMING: 9600 CPU: 595.24, 0.0628/step Wall: 859.572, 0.0884585/step, 0.378406 hours remaining, 14264 kB of memory in use. ENERGY: 9600 1760.3244 1095.1878 0.0000 0.0000 -25759.0222 2694.6281 0.0000 0.0000 5168.2008 -15040.6811 293.1256 -14961.2028 -14955.8209 294.4057 2337.7350 -92.5998 56984.3996 -161.3484 -164.5614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TCL: Step 9700, average number of ions outside the sphere: 2.84 TIMING: 9700 CPU: 601.46, 0.0622/step Wall: 868.418, 0.0884555/step, 0.375936 hours remaining, 14264 kB of memory in use. ENERGY: 9700 1805.5362 1126.9581 0.0000 0.0000 -25873.7128 2731.8112 0.0000 0.0000 5176.5833 -15032.8240 293.6010 -14953.2998 -14949.4427 293.0236 2020.9649 -17.8259 56984.3996 87.2230 83.8713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TCL: Step 9800, average number of ions outside the sphere: 1.62 TIMING: 9800 CPU: 607.72, 0.0626/step Wall: 877.219, 0.0880144/step, 0.371616 hours remaining, 14264 kB of memory in use. ENERGY: 9800 1831.6267 1054.7496 0.0000 0.0000 -25773.3986 2765.7547 0.0000 0.0000 5116.0830 -15005.1846 290.1696 -14922.7388 -14928.3928 294.7242 2071.0695 262.8324 56984.3996 143.5749 151.9388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TCL: Step 9900, average number of ions outside the sphere: 1.44 TIMING: 9900 CPU: 613.97, 0.0625/step Wall: 885.982, 0.087629/step, 0.367555 hours remaining, 14264 kB of memory in use. ENERGY: 9900 1803.6452 1093.3333 0.0000 0.0000 -25753.5413 2707.3404 0.0000 0.0000 5150.8402 -14998.3822 292.1410 -14919.6201 -14912.1757 295.5912 1943.5839 -36.1184 56984.3996 149.1530 153.7148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TCL: Step 10000, average number of ions outside the sphere: 1.55 TIMING: 10000 CPU: 620.27, 0.063/step Wall: 894.996, 0.090139/step, 0.375579 hours remaining, 14264 kB of memory 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 1809.5181 1090.9759 0.0000 0.0000 -25832.3215 2675.5891 0.0000 0.0000 5227.6459 -15028.5926 296.4972 -14949.1456 -14944.6925 295.7138 1735.8397 -323.0944 56984.3996 -38.3847 -38.8403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES TCL: Step 10100, average number of ions outside the sphere: 1.62 TIMING: 10100 CPU: 626.52, 0.0625/step Wall: 903.888, 0.0889146/step, 0.368008 hours remaining, 14264 kB of memory in use. ENERGY: 10100 1811.8689 1139.4107 0.0000 0.0000 -25954.5857 2757.1002 0.0000 0.0000 5217.0591 -15029.1469 295.8967 -14948.7877 -14946.5674 296.5474 2065.7246 78.3828 56984.3996 383.5744 385.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING COORDINATES TO DCD FILE AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES TCL: Step 10200, average number of ions outside the sphere: 0.04 TIMING: 10200 CPU: 632.81, 0.0629/step Wall: 912.763, 0.0887495/step, 0.364859 hours remaining, 14264 kB of memory in use. ENERGY: 10200 1806.6588 1069.4853 0.0000 0.0000 -25828.9703 2751.6439 0.0000 0.0000 5192.0055 -15009.1768 294.4757 -14928.7638 -14928.1435 295.2422 2630.5431 147.1501 56984.3996 104.2307 101.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING COORDINATES TO DCD FILE AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES TCL: Step 10300, average number of ions outside the sphere: 1.63 TIMING: 10300 CPU: 639.21, 0.064/step Wall: 921.667, 0.0890457/step, 0.363603 hours remaining, 14264 kB of memory in use. ENERGY: 10300 1755.7247 1055.7816 0.0000 0.0000 -25823.7662 2767.7261 0.0000 0.0000 5237.2944 -15007.2396 297.0444 -14927.7865 -14922.9302 297.5121 2734.2109 243.8350 56984.3996 181.0104 177.4534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES TCL: Step 10400, average number of ions outside the sphere: 1.26 TIMING: 10400 CPU: 645.5, 0.0629/step Wall: 930.451, 0.0878392/step, 0.356237 hours remaining, 14264 kB of memory in use. ENERGY: 10400 1795.3067 1082.0082 0.0000 0.0000 -25843.0302 2706.4527 0.0000 0.0000 5251.0805 -15008.1820 297.8263 -14927.6234 -14928.5236 297.3713 2318.6286 -144.0076 56984.3996 -210.1702 -209.2529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES TCL: Step 10500, average number of ions outside the sphere: 0.42 TIMING: 10500 CPU: 651.74, 0.0624/step Wall: 939.221, 0.0877041/step, 0.353253 hours remaining, 14264 kB of memory in use. ENERGY: 10500 1798.9866 1068.6630 0.0000 0.0000 -25840.5507 2720.6578 0.0000 0.0000 5226.6147 -15025.6287 296.4387 -14945.4529 -14944.0773 298.7656 2477.5413 -58.0751 56984.3996 48.9413 46.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TCL: Step 10600, average number of ions outside the sphere: 0.0 TIMING: 10600 CPU: 657.98, 0.0624/step Wall: 947.97, 0.0874824/step, 0.349929 hours remaining, 14264 kB of memory in use. ENERGY: 10600 1762.2628 1077.4669 0.0000 0.0000 -25924.0243 2773.6678 0.0000 0.0000 5247.7004 -15062.9265 297.6346 -14983.0231 -14979.3064 295.3361 2472.8252 157.6730 56984.3996 132.2266 131.7773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING COORDINATES TO DCD FILE AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES TCL: Step 10700, average number of ions outside the sphere: 0.39 TIMING: 10700 CPU: 664.29, 0.0631/step Wall: 956.679, 0.087092/step, 0.345949 hours remaining, 14264 kB of memory in use. ENERGY: 10700 1812.7194 1106.8287 0.0000 0.0000 -26100.4519 2892.2435 0.0000 0.0000 5204.8292 -15083.8311 295.2031 -15004.3486 -14999.0322 296.0620 2879.4726 663.5502 56984.3996 487.3832 489.6002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING COORDINATES TO DCD FILE AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES TCL: Step 10800, average number of ions outside the sphere: 0.96 TIMING: 10800 CPU: 670.71, 0.0642/step Wall: 965.501, 0.088219/step, 0.347975 hours remaining, 14264 kB of memory in use. ENERGY: 10800 1733.6771 1109.1341 0.0000 0.0000 -25875.2812 2703.7659 0.0000 0.0000 5232.5415 -15096.1625 296.7748 -15018.3213 -15007.2409 295.5880 2239.9980 -220.8723 56984.3996 105.1114 101.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES TCL: Step 10900, average number of ions outside the sphere: 0.0 TIMING: 10900 CPU: 677, 0.0629/step Wall: 974.351, 0.0885057/step, 0.346647 hours remaining, 14264 kB of memory in use. ENERGY: 10900 1834.0285 1128.8568 0.0000 0.0000 -25945.0860 2776.0366 0.0000 0.0000 5141.6412 -15064.5229 291.6192 -14983.9733 -14982.9583 294.5130 2100.2597 118.9139 56984.3996 71.2657 74.7037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES TCL: Step 11000, average number of ions outside the sphere: 0.87 TIMING: 11000 CPU: 683.21, 0.0621/step Wall: 983.082, 0.0873047/step, 0.339518 hours remaining, 14264 kB of memory 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 1793.9823 1036.0384 0.0000 0.0000 -25842.4280 2746.9165 0.0000 0.0000 5183.1300 -15082.3608 293.9723 -15001.1886 -15002.2577 293.2281 2590.8207 67.8930 56984.3996 44.6923 45.3368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TCL: Step 11100, average number of ions outside the sphere: 1.0 TIMING: 11100 CPU: 689.5, 0.0629/step Wall: 992.035, 0.0895311/step, 0.34569 hours remaining, 14264 kB of memory in use. ENERGY: 11100 1812.2721 1103.8047 0.0000 0.0000 -26036.2412 2830.3852 0.0000 0.0000 5211.5300 -15078.2491 295.5831 -14997.3065 -14997.2712 294.9659 3195.2288 410.9434 56984.3996 78.3077 76.8887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING COORDINATES TO DCD FILE AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES TCL: Step 11200, average number of ions outside the sphere: 1.01 TIMING: 11200 CPU: 695.67, 0.0617/step Wall: 1000.93, 0.0889523/step, 0.340984 hours remaining, 14264 kB of memory in use. ENERGY: 11200 1768.7257 1056.8600 0.0000 0.0000 -25781.7974 2696.6408 0.0000 0.0000 5153.3011 -15106.2698 292.2805 -15025.4884 -15024.8863 295.6510 2631.2190 -102.5794 56984.3996 271.8874 268.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES TCL: Step 11300, average number of ions outside the sphere: 2.04 TIMING: 11300 CPU: 701.96, 0.0629/step Wall: 1009.73, 0.0880108/step, 0.33493 hours remaining, 14264 kB of memory in use. ENERGY: 11300 1782.0459 1077.9235 0.0000 0.0000 -25948.1910 2763.9920 0.0000 0.0000 5211.9338 -15112.2959 295.6060 -15030.4612 -15033.9753 294.3325 3094.4592 69.3638 56984.3996 56.4464 62.2670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING COORDINATES TO DCD FILE AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES TCL: Step 11400, average number of ions outside the sphere: 0.88 TIMING: 11400 CPU: 708.24, 0.0628/step Wall: 1018.64, 0.0891265/step, 0.3367 hours remaining, 14264 kB of memory in use. ENERGY: 11400 1758.3429 1079.5604 0.0000 0.0000 -25708.7814 2691.3561 0.0000 0.0000 5047.0393 -15132.4827 286.2537 -15051.1993 -15053.2072 293.1865 3014.2705 -63.0299 56984.3996 -205.7500 -207.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING COORDINATES TO DCD FILE AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES TCL: Step 11500, average number of ions outside the sphere: 1.48 TIMING: 11500 CPU: 714.55, 0.0631/step Wall: 1027.41, 0.0876806/step, 0.328802 hours remaining, 14264 kB of memory in use. ENERGY: 11500 1761.0833 1028.8454 0.0000 0.0000 -25795.0053 2670.3002 0.0000 0.0000 5213.0772 -15121.6991 295.6709 -15040.8793 -15041.0472 291.7841 2929.2884 -245.7684 56984.3996 -317.2468 -317.4459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TCL: Step 11600, average number of ions outside the sphere: 0.64 TIMING: 11600 CPU: 720.87, 0.0632/step Wall: 1036.3, 0.0888653/step, 0.330776 hours remaining, 14264 kB of memory in use. ENERGY: 11600 1771.6639 1078.9468 0.0000 0.0000 -25823.6621 2655.7822 0.0000 0.0000 5165.8162 -15151.4531 292.9904 -15070.2354 -15072.0812 291.0440 2537.7531 -442.4390 56984.3996 -328.7884 -328.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES TCL: Step 11700, average number of ions outside the sphere: 1.99 TIMING: 11700 CPU: 727.06, 0.0619/step Wall: 1045.11, 0.088092/step, 0.325451 hours remaining, 14264 kB of memory in use. ENERGY: 11700 1784.5361 1117.9619 0.0000 0.0000 -25968.6286 2780.9297 0.0000 0.0000 5153.1889 -15132.0119 292.2742 -15050.8870 -15051.3095 292.5688 3221.6659 110.5109 56984.3996 -195.5368 -197.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES TCL: Step 11800, average number of ions outside the sphere: 1.48 TIMING: 11800 CPU: 733.29, 0.0623/step Wall: 1053.94, 0.0883598/step, 0.323986 hours remaining, 14264 kB of memory in use. ENERGY: 11800 1822.2142 1085.2102 0.0000 0.0000 -25993.2204 2803.6038 0.0000 0.0000 5119.2602 -15162.9319 290.3498 -15080.6874 -15085.2924 292.4565 3346.7742 203.8864 56984.3996 193.4288 193.8484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING COORDINATES TO DCD FILE AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES TCL: Step 11900, average number of ions outside the sphere: 1.03 TIMING: 11900 CPU: 739.5, 0.0621/step Wall: 1062.9, 0.0896039/step, 0.326059 hours remaining, 14264 kB of memory in use. ENERGY: 11900 1751.7048 1081.7724 0.0000 0.0000 -25758.9447 2612.1346 0.0000 0.0000 5146.9754 -15166.3575 291.9218 -15086.4172 -15083.2676 290.8162 2475.4796 -592.8011 56984.3996 -43.9895 -44.7784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING COORDINATES TO DCD FILE AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES TCL: Step 12000, average number of ions outside the sphere: 1.58 TIMING: 12000 CPU: 745.74, 0.0624/step Wall: 1071.75, 0.0884126/step, 0.319268 hours remaining, 14264 kB of memory 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 1766.6009 1078.2828 0.0000 0.0000 -25896.9111 2728.1067 0.0000 0.0000 5161.4514 -15162.4694 292.7428 -15081.3584 -15083.1309 291.3053 2948.7507 -111.6522 56984.3996 -264.4952 -271.9170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Step 12100, average number of ions outside the sphere: 1.07 TIMING: 12100 CPU: 751.98, 0.0624/step Wall: 1080.64, 0.088925/step, 0.318648 hours remaining, 14264 kB of memory in use. ENERGY: 12100 1771.1269 1107.1563 0.0000 0.0000 -25919.6397 2687.6821 0.0000 0.0000 5170.8105 -15182.8638 293.2736 -15101.1185 -15104.4782 291.9337 2496.2922 -352.9626 56984.3996 -73.6070 -63.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES TCL: Step 12200, average number of ions outside the sphere: 0.42 TIMING: 12200 CPU: 758.26, 0.0628/step Wall: 1089.53, 0.0889335/step, 0.316208 hours remaining, 14264 kB of memory in use. ENERGY: 12200 1778.3701 1034.9059 0.0000 0.0000 -26093.4924 2914.6276 0.0000 0.0000 5189.5976 -15175.9912 294.3392 -15093.8875 -15097.1982 293.5109 3861.9032 713.2776 56984.3996 340.7746 343.4382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES TCL: Step 12300, average number of ions outside the sphere: 0.0 TIMING: 12300 CPU: 764.47, 0.0621/step Wall: 1098.65, 0.0912353/step, 0.321858 hours remaining, 14264 kB of memory in use. ENERGY: 12300 1796.0370 1089.2666 0.0000 0.0000 -25932.2496 2817.4660 0.0000 0.0000 5058.1717 -15171.3082 286.8851 -15088.9729 -15092.3302 292.1824 3280.0122 333.0966 56984.3996 353.7673 352.0168 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 LDB: LOAD: AVG 6.11646 MAX 6.36917 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.11646 MAX 6.23702 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 12400, average number of ions outside the sphere: 1.0 TIMING: 12400 CPU: 770.84, 0.0637/step Wall: 1107.79, 0.0913785/step, 0.319825 hours remaining, 14264 kB of memory in use. ENERGY: 12400 1772.3789 1103.2752 0.0000 0.0000 -25867.4290 2675.0173 0.0000 0.0000 5153.7353 -15163.0224 292.3052 -15082.3071 -15080.9884 291.9002 2781.0653 -348.8848 56984.3996 -69.1944 -75.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES TCL: Step 12500, average number of ions outside the sphere: 0.9 TIMING: 12500 CPU: 777.19, 0.0635/step Wall: 1116.64, 0.0884277/step, 0.307041 hours remaining, 14264 kB of memory in use. ENERGY: 12500 1785.2379 1019.9213 0.0000 0.0000 -25917.6738 2729.2210 0.0000 0.0000 5239.7148 -15143.5787 297.1817 -15062.1077 -15064.1444 294.9203 2894.9363 -89.2110 56984.3996 -56.3673 -56.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TCL: Step 12600, average number of ions outside the sphere: 1.0 TIMING: 12600 CPU: 783.54, 0.0635/step Wall: 1125.51, 0.0887879/step, 0.305825 hours remaining, 14264 kB of memory in use. ENERGY: 12600 1788.2716 1072.2220 0.0000 0.0000 -25967.7643 2790.0894 0.0000 0.0000 5179.9750 -15137.2063 293.7934 -15055.0366 -15059.0640 295.1535 3271.9932 273.0757 56984.3996 211.7565 202.6087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES TCL: Step 12700, average number of ions outside the sphere: 1.93 TIMING: 12700 CPU: 789.79, 0.0625/step Wall: 1134.43, 0.0891259/step, 0.304513 hours remaining, 14264 kB of memory in use. ENERGY: 12700 1717.7496 1141.3913 0.0000 0.0000 -25995.1638 2748.7290 0.0000 0.0000 5208.8870 -15178.4070 295.4332 -15099.5514 -15090.4046 294.8436 2825.1867 -46.4677 56984.3996 118.7325 122.4585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES TCL: Step 12800, average number of ions outside the sphere: 1.17 TIMING: 12800 CPU: 796.15, 0.0636/step Wall: 1143.34, 0.0891528/step, 0.302129 hours remaining, 14264 kB of memory in use. ENERGY: 12800 1804.5149 1043.6272 0.0000 0.0000 -25896.0346 2729.4668 0.0000 0.0000 5152.0347 -15166.3910 292.2087 -15084.6241 -15086.9463 293.0832 2653.0584 -87.2537 56984.3996 26.0610 25.1388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES TCL: Step 12900, average number of ions outside the sphere: 0.31 TIMING: 12900 CPU: 802.48, 0.0633/step Wall: 1152.32, 0.0898014/step, 0.301832 hours remaining, 14264 kB of memory in use. ENERGY: 12900 1790.1169 1044.3124 0.0000 0.0000 -26035.8292 2786.8644 0.0000 0.0000 5223.6338 -15190.9017 296.2696 -15109.0337 -15111.5790 293.2768 3281.9760 65.0912 56984.3996 103.6742 104.8094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES TCL: Step 13000, average number of ions outside the sphere: 0.39 TIMING: 13000 CPU: 808.85, 0.0637/step Wall: 1161.21, 0.08888/step, 0.296267 hours remaining, 14264 kB of memory 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 1774.0943 1012.4889 0.0000 0.0000 -25810.2786 2724.0713 0.0000 0.0000 5109.8109 -15189.8131 289.8139 -15107.4888 -15111.9444 293.1316 3165.5929 50.4996 56984.3996 305.4302 304.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES TCL: Step 13100, average number of ions outside the sphere: 0.46 TIMING: 13100 CPU: 815.12, 0.0627/step Wall: 1170.11, 0.0890272/step, 0.294284 hours remaining, 14264 kB of memory in use. ENERGY: 13100 1761.7928 1096.3636 0.0000 0.0000 -25956.7648 2796.0620 0.0000 0.0000 5115.3520 -15187.1944 290.1282 -15106.2500 -15107.4597 289.9357 3646.5836 230.5526 56984.3996 -38.2914 -39.5401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES TCL: Step 13200, average number of ions outside the sphere: 1.8 TIMING: 13200 CPU: 821.44, 0.0632/step Wall: 1178.92, 0.0881198/step, 0.288837 hours remaining, 14264 kB of memory in use. ENERGY: 13200 1743.0353 1081.2220 0.0000 0.0000 -26128.4611 2882.9085 0.0000 0.0000 5221.9985 -15199.2968 296.1769 -15118.3468 -15118.0601 291.0912 3860.6357 476.6384 56984.3996 400.5415 398.1703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES TCL: Step 13300, average number of ions outside the sphere: 1.0 TIMING: 13300 CPU: 827.77, 0.0633/step Wall: 1187.85, 0.0892089/step, 0.289929 hours remaining, 14264 kB of memory in use. ENERGY: 13300 1739.2551 1075.2660 0.0000 0.0000 -26037.8944 2774.6345 0.0000 0.0000 5235.1002 -15213.6386 296.9200 -15134.2091 -15129.1286 293.5299 3102.1736 32.4859 56984.3996 148.9866 153.9010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING COORDINATES TO DCD FILE AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES TCL: Step 13400, average number of ions outside the sphere: 1.8 TIMING: 13400 CPU: 834.14, 0.0637/step Wall: 1196.7, 0.0885793/step, 0.285422 hours remaining, 14264 kB of memory in use. ENERGY: 13400 1811.0291 1068.5433 0.0000 0.0000 -26096.9854 2824.3547 0.0000 0.0000 5172.9455 -15220.1127 293.3947 -15137.6567 -15142.8237 293.7653 2968.7640 152.4013 56984.3996 170.9197 170.1142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES TCL: Step 13500, average number of ions outside the sphere: 1.03 TIMING: 13500 CPU: 840.42, 0.0628/step Wall: 1205.52, 0.0881327/step, 0.281535 hours remaining, 14264 kB of memory in use. ENERGY: 13500 1743.5252 1070.3720 0.0000 0.0000 -25989.4570 2821.3204 0.0000 0.0000 5126.2869 -15227.9524 290.7484 -15147.3453 -15145.7368 292.1922 3266.8760 276.0387 56984.3996 49.3514 52.8683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TCL: Step 13600, average number of ions outside the sphere: 1.72 TIMING: 13600 CPU: 846.75, 0.0633/step Wall: 1214.4, 0.0888005/step, 0.281202 hours remaining, 14264 kB of memory in use. ENERGY: 13600 1728.2591 1095.7583 0.0000 0.0000 -26032.2627 2786.0776 0.0000 0.0000 5168.8117 -15253.3560 293.1603 -15173.4085 -15170.9385 291.5270 3069.4997 41.6306 56984.3996 -239.5528 -234.5588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES TCL: Step 13700, average number of ions outside the sphere: 0.75 TIMING: 13700 CPU: 853.1, 0.0635/step Wall: 1223.33, 0.0893053/step, 0.280319 hours remaining, 14264 kB of memory in use. ENERGY: 13700 1793.1748 1052.0278 0.0000 0.0000 -25908.3168 2717.8769 0.0000 0.0000 5120.1467 -15225.0906 290.4001 -15144.1699 -15144.8692 291.9392 3029.5502 -194.4511 56984.3996 62.8198 56.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING COORDINATES TO DCD FILE AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES TCL: Step 13800, average number of ions outside the sphere: 1.0 TIMING: 13800 CPU: 859.58, 0.0648/step Wall: 1232.23, 0.0890506/step, 0.277046 hours remaining, 14264 kB of memory in use. ENERGY: 13800 1783.5092 1077.5599 0.0000 0.0000 -25965.0839 2718.6757 0.0000 0.0000 5146.8168 -15238.5223 291.9128 -15158.1001 -15156.3833 291.5111 2358.7184 -298.2692 56984.3996 -206.6170 -202.6524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES TCL: Step 13900, average number of ions outside the sphere: 2.76 TIMING: 13900 CPU: 865.83, 0.0625/step Wall: 1241.13, 0.0889837/step, 0.274366 hours remaining, 14264 kB of memory in use. ENERGY: 13900 1803.8571 1138.0270 0.0000 0.0000 -26097.1686 2861.4305 0.0000 0.0000 5030.4633 -15263.3908 285.3135 -15182.8718 -15180.7044 290.4731 2957.5577 321.1246 56984.3996 -68.5991 -69.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES TCL: Step 14000, average number of ions outside the sphere: 1.48 TIMING: 14000 CPU: 872.1, 0.0627/step Wall: 1249.98, 0.0884957/step, 0.270403 hours remaining, 14264 kB of memory 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 1791.1361 1042.2969 0.0000 0.0000 -25834.8463 2696.1542 0.0000 0.0000 5060.5115 -15244.7476 287.0178 -15164.1445 -15163.1892 289.6587 2583.6882 -236.6713 56984.3996 -108.1861 -114.4793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TCL: Step 14100, average number of ions outside the sphere: 1.18 TIMING: 14100 CPU: 878.42, 0.0632/step Wall: 1259, 0.0901555/step, 0.272971 hours remaining, 14264 kB of memory in use. ENERGY: 14100 1790.3290 1083.9354 0.0000 0.0000 -26151.7081 2875.3142 0.0000 0.0000 5110.7695 -15291.3601 289.8683 -15211.0996 -15208.2579 289.1679 3027.4728 306.0192 56984.3996 113.5701 124.4303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING COORDINATES TO DCD FILE AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES TCL: Step 14200, average number of ions outside the sphere: 0.3 TIMING: 14200 CPU: 884.77, 0.0635/step Wall: 1267.91, 0.0891567/step, 0.26747 hours remaining, 14264 kB of memory in use. ENERGY: 14200 1805.0222 1161.4474 0.0000 0.0000 -26159.1736 2827.1628 0.0000 0.0000 5075.3198 -15290.2213 287.8577 -15208.9421 -15209.8559 289.9756 2668.4834 124.8934 56984.3996 306.7050 304.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES TCL: Step 14300, average number of ions outside the sphere: 0.52 TIMING: 14300 CPU: 891.29, 0.0652/step Wall: 1276.79, 0.0888038/step, 0.263945 hours remaining, 14264 kB of memory in use. ENERGY: 14300 1750.7933 1020.9292 0.0000 0.0000 -26025.6887 2743.9716 0.0000 0.0000 5209.0452 -15300.9494 295.4422 -15220.0328 -15219.3872 289.8123 2557.7533 -157.6082 56984.3996 86.7534 84.9490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES TCL: Step 14400, average number of ions outside the sphere: 3.83 TIMING: 14400 CPU: 897.73, 0.0644/step Wall: 1285.65, 0.0885653/step, 0.260776 hours remaining, 14264 kB of memory in use. ENERGY: 14400 1781.1200 1067.6621 0.0000 0.0000 -26041.2918 2738.6876 0.0000 0.0000 5170.0016 -15283.8205 293.2277 -15203.0341 -15202.1237 289.3866 2348.5950 -290.5258 56984.3996 -129.5313 -119.6592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES TCL: Step 14500, average number of ions outside the sphere: 2.0 TIMING: 14500 CPU: 904.11, 0.0638/step Wall: 1294.67, 0.0902624/step, 0.263265 hours remaining, 14264 kB of memory in use. ENERGY: 14500 1813.8705 1132.9546 0.0000 0.0000 -26207.9222 2914.0566 0.0000 0.0000 5040.0599 -15306.9806 285.8578 -15224.8755 -15228.1311 289.9466 3358.7178 613.8433 56984.3996 183.3200 175.5948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TCL: Step 14600, average number of ions outside the sphere: 2.95 TIMING: 14600 CPU: 910.42, 0.0631/step Wall: 1303.47, 0.087938/step, 0.254043 hours remaining, 14264 kB of memory in use. ENERGY: 14600 1750.4105 1044.4560 0.0000 0.0000 -26107.1172 2826.9222 0.0000 0.0000 5152.6288 -15332.6997 292.2424 -15253.0942 -15245.8722 290.0113 3052.6947 255.5239 56984.3996 416.9416 413.0666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES TCL: Step 14700, average number of ions outside the sphere: 0.82 TIMING: 14700 CPU: 916.79, 0.0637/step Wall: 1312.46, 0.08989/step, 0.257185 hours remaining, 14264 kB of memory in use. ENERGY: 14700 1776.3150 1066.9588 0.0000 0.0000 -26126.4486 2875.2277 0.0000 0.0000 5103.2078 -15304.7392 289.4394 -15224.7111 -15219.0572 288.9248 2988.8424 427.4766 56984.3996 334.1547 339.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING COORDINATES TO DCD FILE AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES TCL: Step 14800, average number of ions outside the sphere: 2.04 TIMING: 14800 CPU: 923.05, 0.0626/step Wall: 1321.41, 0.0895268/step, 0.253659 hours remaining, 14264 kB of memory in use. ENERGY: 14800 1759.6134 1071.0624 0.0000 0.0000 -26024.2113 2749.0869 0.0000 0.0000 5132.6654 -15311.7831 291.1101 -15231.7141 -15226.9655 288.9383 2675.5802 -97.6984 56984.3996 -37.9948 -38.4088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES TCL: Step 14900, average number of ions outside the sphere: 2.06 TIMING: 14900 CPU: 929.38, 0.0633/step Wall: 1330.32, 0.0890825/step, 0.249926 hours remaining, 14264 kB of memory in use. ENERGY: 14900 1804.0920 1091.1857 0.0000 0.0000 -26074.5684 2791.1915 0.0000 0.0000 5100.7838 -15287.3153 289.3019 -15205.8157 -15206.5482 288.9698 2958.7494 38.3595 56984.3996 -21.6715 -24.4217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES TCL: Step 15000, average number of ions outside the sphere: 0.97 TIMING: 15000 CPU: 935.74, 0.0636/step Wall: 1339.25, 0.089297/step, 0.248047 hours remaining, 14264 kB of memory 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 1823.6974 1086.4100 0.0000 0.0000 -26101.2951 2793.0745 0.0000 0.0000 5090.3824 -15307.7307 288.7120 -15225.0683 -15230.0904 289.9869 2513.7158 -45.3142 56984.3996 15.7667 25.7094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Step 15100, average number of ions outside the sphere: 1.0 TIMING: 15100 CPU: 942.04, 0.063/step Wall: 1348.26, 0.0900993/step, 0.247773 hours remaining, 14264 kB of memory in use. ENERGY: 15100 1797.4374 1092.0352 0.0000 0.0000 -26122.4768 2830.8426 0.0000 0.0000 5113.8635 -15288.2980 290.0438 -15207.2256 -15206.4250 290.7225 2992.7470 268.4710 56984.3996 207.3936 205.7068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING COORDINATES TO DCD FILE AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES TCL: Step 15200, average number of ions outside the sphere: 1.64 TIMING: 15200 CPU: 948.41, 0.0637/step Wall: 1357.19, 0.0893318/step, 0.243181 hours remaining, 14264 kB of memory in use. ENERGY: 15200 1775.9912 1074.9688 0.0000 0.0000 -25990.9158 2745.1454 0.0000 0.0000 5096.2079 -15298.6026 289.0424 -15217.2895 -15216.8969 288.7304 2844.3850 -188.1120 56984.3996 -56.3962 -60.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES TCL: Step 15300, average number of ions outside the sphere: 0.55 TIMING: 15300 CPU: 954.72, 0.0631/step Wall: 1366.25, 0.0905948/step, 0.244103 hours remaining, 14264 kB of memory in use. ENERGY: 15300 1747.6846 1086.7702 0.0000 0.0000 -26088.7630 2764.7642 0.0000 0.0000 5198.0607 -15291.4833 294.8192 -15210.6724 -15209.2292 290.1940 2863.4582 -172.1286 56984.3996 -225.6718 -222.7036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES TCL: Step 15400, average number of ions outside the sphere: 2.44 TIMING: 15400 CPU: 961.12, 0.064/step Wall: 1375.18, 0.0893288/step, 0.23821 hours remaining, 14264 kB of memory in use. ENERGY: 15400 1810.2810 1035.7712 0.0000 0.0000 -26175.8543 2912.8984 0.0000 0.0000 5122.6194 -15294.2843 290.5404 -15210.2558 -15219.1008 291.8864 3511.6173 550.9784 56984.3996 40.5133 43.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING COORDINATES TO DCD FILE AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES TCL: Step 15500, average number of ions outside the sphere: 1.09 TIMING: 15500 CPU: 967.43, 0.0631/step Wall: 1384.14, 0.0895786/step, 0.236388 hours remaining, 14264 kB of memory in use. ENERGY: 15500 1783.4978 1120.8461 0.0000 0.0000 -26205.5669 2865.6041 0.0000 0.0000 5163.1006 -15272.5184 292.8363 -15191.7713 -15189.3283 291.8237 3613.3765 337.7865 56984.3996 320.8796 317.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TCL: Step 15600, average number of ions outside the sphere: 2.27 TIMING: 15600 CPU: 973.79, 0.0636/step Wall: 1393.19, 0.0905028/step, 0.236313 hours remaining, 14264 kB of memory in use. ENERGY: 15600 1798.4360 1061.5861 0.0000 0.0000 -26164.9568 2926.0806 0.0000 0.0000 5090.7988 -15288.0553 288.7356 -15205.3542 -15209.6972 292.2451 3912.4668 637.8610 56984.3996 604.8848 603.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES TCL: Step 15700, average number of ions outside the sphere: 1.3 TIMING: 15700 CPU: 980.16, 0.0637/step Wall: 1402.16, 0.0896619/step, 0.231627 hours remaining, 14264 kB of memory in use. ENERGY: 15700 1776.9980 1089.1828 0.0000 0.0000 -26151.3274 2877.8662 0.0000 0.0000 5113.8506 -15293.4298 290.0430 -15209.9653 -15216.1340 292.2674 3687.6482 405.4881 56984.3996 435.3235 434.0697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING COORDINATES TO DCD FILE AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES TCL: Step 15800, average number of ions outside the sphere: 2.21 TIMING: 15800 CPU: 986.62, 0.0646/step Wall: 1411.24, 0.0908393/step, 0.232145 hours remaining, 14264 kB of memory in use. ENERGY: 15800 1794.3014 1079.8347 0.0000 0.0000 -26114.1592 2831.6749 0.0000 0.0000 5118.7606 -15289.5876 290.3215 -15206.1381 -15212.0834 291.0881 3367.7551 136.7842 56984.3996 64.2019 60.7636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING COORDINATES TO DCD FILE AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES TCL: Step 15900, average number of ions outside the sphere: 2.52 TIMING: 15900 CPU: 993.06, 0.0644/step Wall: 1420.37, 0.0912373/step, 0.230628 hours remaining, 14264 kB of memory in use. ENERGY: 15900 1796.7836 1084.3141 0.0000 0.0000 -26023.9866 2786.6765 0.0000 0.0000 5113.1276 -15243.0848 290.0020 -15160.4425 -15164.3068 292.3832 3426.0436 -0.6250 56984.3996 -93.7489 -91.4354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING COORDINATES TO DCD FILE AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES TCL: Step 16000, average number of ions outside the sphere: 0.48 TIMING: 16000 CPU: 999.47, 0.0641/step Wall: 1429.4, 0.0902928/step, 0.225732 hours remaining, 14264 kB of memory 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 1763.5796 1079.3028 0.0000 0.0000 -26048.5626 2784.2160 0.0000 0.0000 5151.3097 -15270.1545 292.1676 -15186.0646 -15194.9207 291.2335 3835.6043 -55.0825 56984.3996 -51.5618 -60.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES TCL: Step 16100, average number of ions outside the sphere: 0.0 TIMING: 16100 CPU: 1005.88, 0.0641/step Wall: 1438.35, 0.0895167/step, 0.221305 hours remaining, 14264 kB of memory in use. ENERGY: 16100 1756.2187 1066.6485 0.0000 0.0000 -25957.4975 2736.4855 0.0000 0.0000 5121.3868 -15276.7581 290.4704 -15194.0875 -15197.6086 290.5912 3428.0214 -195.8470 56984.3996 -24.1970 -26.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16100 WRITING COORDINATES TO DCD FILE AT STEP 16100 WRITING COORDINATES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART VELOCITIES TCL: Step 16200, average number of ions outside the sphere: 0.88 TIMING: 16200 CPU: 1012.3, 0.0642/step Wall: 1447.49, 0.0914137/step, 0.223456 hours remaining, 14264 kB of memory in use. ENERGY: 16200 1803.0740 1129.1665 0.0000 0.0000 -25996.8620 2742.7782 0.0000 0.0000 5072.7641 -15249.0793 287.7127 -15167.8636 -15166.6244 291.2332 2934.8672 -187.1866 56984.3996 -302.3145 -305.5040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16200 WRITING COORDINATES TO DCD FILE AT STEP 16200 WRITING COORDINATES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART VELOCITIES TCL: Step 16300, average number of ions outside the sphere: 1.0 TIMING: 16300 CPU: 1018.69, 0.0639/step Wall: 1456.71, 0.0922499/step, 0.222937 hours remaining, 14264 kB of memory in use. ENERGY: 16300 1776.7831 1070.9097 0.0000 0.0000 -25977.6016 2706.3037 0.0000 0.0000 5151.6045 -15272.0006 292.1843 -15190.1397 -15190.7178 292.2070 2472.0197 -395.8153 56984.3996 -259.7447 -256.8432 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 LDB: LOAD: AVG 6.16526 MAX 6.36549 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.16526 MAX 6.28445 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 16400, average number of ions outside the sphere: 2.36 TIMING: 16400 CPU: 1025.09, 0.064/step Wall: 1466.1, 0.0938509/step, 0.224199 hours remaining, 14264 kB of memory in use. ENERGY: 16400 1789.0483 1106.4221 0.0000 0.0000 -26061.1684 2739.4376 0.0000 0.0000 5165.6575 -15260.6029 292.9814 -15179.1885 -15178.2741 291.6745 2538.8562 -211.2919 56984.3996 -182.7627 -177.0150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES TCL: Step 16500, average number of ions outside the sphere: 1.07 TIMING: 16500 CPU: 1031.53, 0.0644/step Wall: 1475.08, 0.0898302/step, 0.212099 hours remaining, 14264 kB of memory in use. ENERGY: 16500 1785.6286 1128.2623 0.0000 0.0000 -26177.1696 2872.4167 0.0000 0.0000 5142.8193 -15248.0427 291.6860 -15165.2163 -15169.3318 291.1554 3292.2492 353.7346 56984.3996 -57.3246 -53.5296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES TCL: Step 16600, average number of ions outside the sphere: 1.65 TIMING: 16600 CPU: 1037.75, 0.0622/step Wall: 1484.16, 0.0907906/step, 0.211845 hours remaining, 14264 kB of memory in use. ENERGY: 16600 1786.5588 1094.1235 0.0000 0.0000 -26171.1292 2830.0468 0.0000 0.0000 5223.9487 -15236.4514 296.2875 -15155.3013 -15153.2821 293.0749 3460.5598 184.7499 56984.3996 140.0316 138.8778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16600 WRITING COORDINATES TO DCD FILE AT STEP 16600 WRITING COORDINATES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART VELOCITIES TCL: Step 16700, average number of ions outside the sphere: 2.46 TIMING: 16700 CPU: 1044.09, 0.0634/step Wall: 1493.18, 0.0901709/step, 0.207894 hours remaining, 14264 kB of memory in use. ENERGY: 16700 1800.8380 1077.4045 0.0000 0.0000 -26036.8750 2693.3937 0.0000 0.0000 5208.9604 -15256.2783 295.4374 -15172.4530 -15180.2563 293.9639 2986.0968 -433.0004 56984.3996 26.9999 23.2216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16700 WRITING COORDINATES TO DCD FILE AT STEP 16700 WRITING COORDINATES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART VELOCITIES TCL: Step 16800, average number of ions outside the sphere: 1.95 TIMING: 16800 CPU: 1050.47, 0.0638/step Wall: 1502.13, 0.0895586/step, 0.203995 hours remaining, 14264 kB of memory in use. ENERGY: 16800 1771.0104 1094.6957 0.0000 0.0000 -26119.3429 2889.7041 0.0000 0.0000 5126.1150 -15237.8177 290.7386 -15155.3097 -15157.7971 291.8271 3700.9379 479.8164 56984.3996 265.2612 261.4228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES TCL: Step 16900, average number of ions outside the sphere: 0.93 TIMING: 16900 CPU: 1056.82, 0.0635/step Wall: 1511.06, 0.0892238/step, 0.200753 hours remaining, 14264 kB of memory in use. ENERGY: 16900 1779.6567 1128.0604 0.0000 0.0000 -26192.0557 2887.3280 0.0000 0.0000 5160.7064 -15236.3042 292.7005 -15154.3288 -15153.6226 293.2402 3365.1806 382.1770 56984.3996 174.4837 177.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16900 WRITING COORDINATES TO DCD FILE AT STEP 16900 WRITING COORDINATES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART VELOCITIES TCL: Step 17000, average number of ions outside the sphere: 0.33 TIMING: 17000 CPU: 1063.01, 0.0619/step Wall: 1520.02, 0.0896128/step, 0.19914 hours remaining, 14264 kB of memory 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 1810.7845 1136.6303 0.0000 0.0000 -26140.0134 2791.2079 0.0000 0.0000 5146.8589 -15254.5318 291.9152 -15171.8395 -15173.8480 292.3168 2678.4763 -101.4033 56984.3996 63.8436 66.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES TCL: Step 17100, average number of ions outside the sphere: 0.65 TIMING: 17100 CPU: 1069.51, 0.065/step Wall: 1528.89, 0.0887097/step, 0.194669 hours remaining, 14264 kB of memory in use. ENERGY: 17100 1750.5556 1033.7797 0.0000 0.0000 -26010.2457 2770.2148 0.0000 0.0000 5205.4758 -15250.2198 295.2397 -15168.6760 -15166.0018 291.9895 3047.3434 -108.6180 56984.3996 73.5696 71.8252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17100 WRITING COORDINATES TO DCD FILE AT STEP 17100 WRITING COORDINATES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART VELOCITIES TCL: Step 17200, average number of ions outside the sphere: 2.7 TIMING: 17200 CPU: 1075.79, 0.0628/step Wall: 1538.07, 0.0917831/step, 0.198863 hours remaining, 14264 kB of memory in use. ENERGY: 17200 1827.6324 1075.6885 0.0000 0.0000 -25987.1185 2760.3686 0.0000 0.0000 5068.6350 -15254.7940 287.4785 -15171.9942 -15175.2485 291.0555 3078.1891 -77.9242 56984.3996 -275.2669 -276.1835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES TCL: Step 17300, average number of ions outside the sphere: 2.26 TIMING: 17300 CPU: 1082.22, 0.0643/step Wall: 1547.02, 0.0895362/step, 0.191508 hours remaining, 14264 kB of memory in use. ENERGY: 17300 1772.4573 1171.8322 0.0000 0.0000 -26200.5044 2866.1155 0.0000 0.0000 5139.4681 -15250.6313 291.4960 -15168.4821 -15168.7883 291.0384 3414.8288 340.3293 56984.3996 165.2847 161.3167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17300 WRITING COORDINATES TO DCD FILE AT STEP 17300 WRITING COORDINATES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART VELOCITIES TCL: Step 17400, average number of ions outside the sphere: 1.66 TIMING: 17400 CPU: 1088.63, 0.0641/step Wall: 1555.95, 0.0893231/step, 0.188571 hours remaining, 14264 kB of memory in use. ENERGY: 17400 1775.3649 1073.6583 0.0000 0.0000 -26171.6402 2847.0025 0.0000 0.0000 5227.1275 -15248.4869 296.4678 -15167.1468 -15164.0895 293.1248 3185.0403 209.6534 56984.3996 194.3367 192.8331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17400 WRITING COORDINATES TO DCD FILE AT STEP 17400 WRITING COORDINATES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART VELOCITIES TCL: Step 17500, average number of ions outside the sphere: 1.97 TIMING: 17500 CPU: 1095, 0.0637/step Wall: 1564.91, 0.0895761/step, 0.186617 hours remaining, 14264 kB of memory in use. ENERGY: 17500 1814.8036 1015.5132 0.0000 0.0000 -26145.4326 2884.5979 0.0000 0.0000 5196.4639 -15234.0541 294.7286 -15151.4437 -15152.8782 294.1646 3332.5184 453.4031 56984.3996 384.3222 388.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES TCL: Step 17600, average number of ions outside the sphere: 3.33 TIMING: 17600 CPU: 1101.37, 0.0637/step Wall: 1573.76, 0.0885153/step, 0.181948 hours remaining, 14264 kB of memory in use. ENERGY: 17600 1776.8300 1145.9782 0.0000 0.0000 -26217.0277 2823.7401 0.0000 0.0000 5243.7987 -15226.6808 297.4133 -15145.9373 -15140.8946 294.3801 3104.6755 156.2603 56984.3996 120.1272 126.2838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES TCL: Step 17700, average number of ions outside the sphere: 1.16 TIMING: 17700 CPU: 1107.61, 0.0624/step Wall: 1582.7, 0.0893594/step, 0.181201 hours remaining, 14264 kB of memory in use. ENERGY: 17700 1816.9631 1108.4033 0.0000 0.0000 -26151.0701 2804.1961 0.0000 0.0000 5206.0052 -15215.5024 295.2698 -15132.6968 -15135.4164 293.1994 2824.9886 12.9039 56984.3996 416.0352 416.1546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17700 WRITING COORDINATES TO DCD FILE AT STEP 17700 WRITING COORDINATES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART VELOCITIES TCL: Step 17800, average number of ions outside the sphere: 1.0 TIMING: 17800 CPU: 1113.87, 0.0626/step Wall: 1591.9, 0.0920756/step, 0.184151 hours remaining, 14264 kB of memory in use. ENERGY: 17800 1775.9354 1059.6198 0.0000 0.0000 -26014.2905 2785.2976 0.0000 0.0000 5186.6926 -15206.7451 294.1744 -15124.4562 -15125.6601 294.0803 3301.8578 94.6851 56984.3996 -85.7044 -87.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17800 WRITING COORDINATES TO DCD FILE AT STEP 17800 WRITING COORDINATES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART VELOCITIES TCL: Step 17900, average number of ions outside the sphere: 2.61 TIMING: 17900 CPU: 1120.17, 0.063/step Wall: 1600.91, 0.0900938/step, 0.177685 hours remaining, 14264 kB of memory in use. ENERGY: 17900 1808.9714 1122.7414 0.0000 0.0000 -26049.3919 2753.3143 0.0000 0.0000 5160.7563 -15203.6085 292.7034 -15121.8737 -15121.4847 293.6940 2805.9793 -119.1465 56984.3996 -226.9999 -222.4377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17900 WRITING COORDINATES TO DCD FILE AT STEP 17900 WRITING COORDINATES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART VELOCITIES TCL: Step 18000, average number of ions outside the sphere: 1.15 TIMING: 18000 CPU: 1126.41, 0.0624/step Wall: 1609.83, 0.089189/step, 0.173423 hours remaining, 14264 kB of memory 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 1835.3574 1084.3055 0.0000 0.0000 -26094.4557 2780.6544 0.0000 0.0000 5154.3383 -15239.8001 292.3394 -15156.3774 -15161.5683 291.7760 3245.5441 -60.7703 56984.3996 106.9196 105.9170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Step 18100, average number of ions outside the sphere: 2.87 TIMING: 18100 CPU: 1132.68, 0.0627/step Wall: 1618.81, 0.0897989/step, 0.172115 hours remaining, 14264 kB of memory in use. ENERGY: 18100 1812.3773 1059.3990 0.0000 0.0000 -26120.8578 2825.1462 0.0000 0.0000 5167.0225 -15256.9128 293.0588 -15174.6895 -15174.3499 293.1499 3580.0372 115.8375 56984.3996 -48.5922 -53.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18100 WRITING COORDINATES TO DCD FILE AT STEP 18100 WRITING COORDINATES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART VELOCITIES TCL: Step 18200, average number of ions outside the sphere: 1.5 TIMING: 18200 CPU: 1138.97, 0.0629/step Wall: 1627.69, 0.0887944/step, 0.167723 hours remaining, 14264 kB of memory in use. ENERGY: 18200 1767.8348 1076.8320 0.0000 0.0000 -25962.7293 2766.4554 0.0000 0.0000 5116.4295 -15235.1778 290.1893 -15152.0656 -15155.8612 293.2175 3584.6657 -61.7514 56984.3996 33.9298 32.4857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18200 WRITING COORDINATES TO DCD FILE AT STEP 18200 WRITING COORDINATES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART VELOCITIES TCL: Step 18300, average number of ions outside the sphere: 1.0 TIMING: 18300 CPU: 1145.27, 0.063/step Wall: 1636.77, 0.0907403/step, 0.168878 hours remaining, 14264 kB of memory in use. ENERGY: 18300 1801.8917 1090.6053 0.0000 0.0000 -25924.5408 2698.5352 0.0000 0.0000 5093.5621 -15239.9464 288.8923 -15155.6366 -15164.8189 290.1702 3356.7345 -354.8318 56984.3996 -494.1407 -497.7629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18300 WRITING COORDINATES TO DCD FILE AT STEP 18300 WRITING COORDINATES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART VELOCITIES TCL: Step 18400, average number of ions outside the sphere: 1.43 TIMING: 18400 CPU: 1151.69, 0.0642/step Wall: 1645.7, 0.0893526/step, 0.163813 hours remaining, 14264 kB of memory in use. ENERGY: 18400 1800.9455 1078.7797 0.0000 0.0000 -26238.9385 2886.5288 0.0000 0.0000 5205.2594 -15267.4251 295.2275 -15184.1522 -15188.4540 291.7267 3742.7821 343.2817 56984.3996 -24.1796 -22.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES TCL: Step 18500, average number of ions outside the sphere: 0.39 TIMING: 18500 CPU: 1158.05, 0.0636/step Wall: 1654.55, 0.0884393/step, 0.159682 hours remaining, 14264 kB of memory in use. ENERGY: 18500 1803.2564 1055.9383 0.0000 0.0000 -26101.1317 2887.7635 0.0000 0.0000 5114.6084 -15239.5651 290.0860 -15156.3493 -15160.1602 293.4376 3849.8623 579.2199 56984.3996 493.9788 494.6110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES TCL: Step 18600, average number of ions outside the sphere: 2.0 TIMING: 18600 CPU: 1164.39, 0.0634/step Wall: 1663.47, 0.0892886/step, 0.158735 hours remaining, 14264 kB of memory in use. ENERGY: 18600 1785.6851 1069.5834 0.0000 0.0000 -26136.0747 2855.4869 0.0000 0.0000 5205.9825 -15219.3368 295.2685 -15137.7338 -15135.8593 292.0838 3608.2248 389.4919 56984.3996 553.8532 552.4742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18600 WRITING COORDINATES TO DCD FILE AT STEP 18600 WRITING COORDINATES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART VELOCITIES TCL: Step 18700, average number of ions outside the sphere: 1.33 TIMING: 18700 CPU: 1170.82, 0.0643/step Wall: 1672.35, 0.0887561/step, 0.155323 hours remaining, 14264 kB of memory in use. ENERGY: 18700 1782.4701 1106.6103 0.0000 0.0000 -25999.5755 2785.0541 0.0000 0.0000 5122.0593 -15203.3817 290.5086 -15122.3145 -15118.9956 292.5559 3175.6018 116.2515 56984.3996 342.6763 344.1711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18700 WRITING COORDINATES TO DCD FILE AT STEP 18700 WRITING COORDINATES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART VELOCITIES TCL: Step 18800, average number of ions outside the sphere: 1.0 TIMING: 18800 CPU: 1177.12, 0.063/step Wall: 1681.23, 0.0888101/step, 0.152951 hours remaining, 14264 kB of memory in use. ENERGY: 18800 1805.0466 1066.1847 0.0000 0.0000 -26035.9073 2846.9823 0.0000 0.0000 5109.3102 -15208.3835 289.7855 -15125.2566 -15130.3869 291.3749 3216.7700 418.2412 56984.3996 -30.5063 -24.7378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES TCL: Step 18900, average number of ions outside the sphere: 1.0 TIMING: 18900 CPU: 1183.55, 0.0643/step Wall: 1690.2, 0.0896588/step, 0.151922 hours remaining, 14264 kB of memory in use. ENERGY: 18900 1802.4592 1083.2787 0.0000 0.0000 -26138.4847 2842.2584 0.0000 0.0000 5198.0232 -15212.4652 294.8170 -15130.3258 -15131.1620 294.2475 3080.4839 245.0261 56984.3996 397.9758 404.0633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18900 WRITING COORDINATES TO DCD FILE AT STEP 18900 WRITING COORDINATES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART VELOCITIES TCL: Step 19000, average number of ions outside the sphere: 0.45 TIMING: 19000 CPU: 1189.96, 0.0641/step Wall: 1699.09, 0.0889026/step, 0.148171 hours remaining, 14264 kB of memory 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 1821.2734 1111.0339 0.0000 0.0000 -26054.0268 2766.1146 0.0000 0.0000 5154.6379 -15200.9670 292.3564 -15119.3584 -15117.0040 292.4475 2626.8514 -98.1639 56984.3996 66.3918 68.1751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES TCL: Step 19100, average number of ions outside the sphere: 2.0 TIMING: 19100 CPU: 1196.36, 0.064/step Wall: 1707.97, 0.088862/step, 0.145635 hours remaining, 14264 kB of memory in use. ENERGY: 19100 1830.2202 1076.2436 0.0000 0.0000 -25921.2993 2751.9845 0.0000 0.0000 5077.4519 -15185.3991 287.9786 -15103.2758 -15103.2910 290.4590 2513.7922 -15.6093 56984.3996 -97.4912 -98.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19100 WRITING COORDINATES TO DCD FILE AT STEP 19100 WRITING COORDINATES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART VELOCITIES TCL: Step 19200, average number of ions outside the sphere: 0.57 TIMING: 19200 CPU: 1202.75, 0.0639/step Wall: 1716.83, 0.0885918/step, 0.142731 hours remaining, 14264 kB of memory in use. ENERGY: 19200 1852.5218 1109.2840 0.0000 0.0000 -26031.7394 2763.6014 0.0000 0.0000 5152.7952 -15153.5370 292.2518 -15071.6016 -15070.8629 292.3806 2350.3676 -47.3609 56984.3996 -17.4674 -20.8787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES TCL: Step 19300, average number of ions outside the sphere: 0.0 TIMING: 19300 CPU: 1208.99, 0.0624/step Wall: 1725.66, 0.0882525/step, 0.139733 hours remaining, 14264 kB of memory in use. ENERGY: 19300 1860.2505 1044.1816 0.0000 0.0000 -25996.1453 2698.8356 0.0000 0.0000 5236.3658 -15156.5119 296.9917 -15075.1250 -15071.6272 294.5478 1532.1286 -401.3435 56984.3996 1.4839 9.8482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19300 WRITING COORDINATES TO DCD FILE AT STEP 19300 WRITING COORDINATES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART VELOCITIES TCL: Step 19400, average number of ions outside the sphere: 1.59 TIMING: 19400 CPU: 1215.26, 0.0627/step Wall: 1734.4, 0.0874137/step, 0.135977 hours remaining, 14264 kB of memory in use. ENERGY: 19400 1861.8046 1030.4701 0.0000 0.0000 -25922.9399 2687.4221 0.0000 0.0000 5151.1143 -15192.1287 292.1565 -15111.0884 -15106.4279 293.2418 1769.3486 -373.5506 56984.3996 -379.0459 -379.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19400 WRITING COORDINATES TO DCD FILE AT STEP 19400 WRITING COORDINATES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART VELOCITIES TCL: Step 19500, average number of ions outside the sphere: 1.0 TIMING: 19500 CPU: 1221.5, 0.0624/step Wall: 1743.32, 0.0892037/step, 0.136283 hours remaining, 14264 kB of memory in use. ENERGY: 19500 1881.5822 1104.5735 0.0000 0.0000 -26105.9856 2795.2492 0.0000 0.0000 5161.2524 -15163.3284 292.7315 -15081.7613 -15079.4893 293.0216 2310.0570 35.6600 56984.3996 -278.4545 -275.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES TCL: Step 19600, average number of ions outside the sphere: 1.16 TIMING: 19600 CPU: 1227.83, 0.0633/step Wall: 1752.19, 0.0887363/step, 0.133104 hours remaining, 14264 kB of memory in use. ENERGY: 19600 1832.0289 1055.7857 0.0000 0.0000 -26094.1985 2844.4175 0.0000 0.0000 5219.4080 -15142.5583 296.0299 -15061.2348 -15057.1001 295.1781 2309.9139 300.6716 56984.3996 15.8759 15.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES TCL: Step 19700, average number of ions outside the sphere: 2.07 TIMING: 19700 CPU: 1234.07, 0.0624/step Wall: 1761.06, 0.0887055/step, 0.130594 hours remaining, 14264 kB of memory in use. ENERGY: 19700 1863.0790 1055.0066 0.0000 0.0000 -25942.9260 2728.3693 0.0000 0.0000 5164.8829 -15131.5882 292.9374 -15048.5694 -15051.2276 295.0268 1814.7474 -195.5122 56984.3996 -72.1370 -66.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19700 WRITING COORDINATES TO DCD FILE AT STEP 19700 WRITING COORDINATES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART VELOCITIES TCL: Step 19800, average number of ions outside the sphere: 0.46 TIMING: 19800 CPU: 1240.36, 0.0629/step Wall: 1769.87, 0.088024/step, 0.127146 hours remaining, 14264 kB of memory in use. ENERGY: 19800 1891.1185 1157.2951 0.0000 0.0000 -26239.9032 2820.9788 0.0000 0.0000 5218.4084 -15152.1024 295.9732 -15069.5015 -15069.0066 295.6686 2152.3336 -51.5299 56984.3996 -124.6164 -126.0674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19800 WRITING COORDINATES TO DCD FILE AT STEP 19800 WRITING COORDINATES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART VELOCITIES TCL: Step 19900, average number of ions outside the sphere: 0.0 TIMING: 19900 CPU: 1246.72, 0.0636/step Wall: 1778.94, 0.0907244/step, 0.128526 hours remaining, 14264 kB of memory in use. ENERGY: 19900 1841.8889 1071.6768 0.0000 0.0000 -26096.3832 2809.9406 0.0000 0.0000 5224.5928 -15148.2841 296.3240 -15066.6614 -15062.0396 294.7777 2701.9399 91.6149 56984.3996 193.7786 182.8788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19900 WRITING COORDINATES TO DCD FILE AT STEP 19900 WRITING COORDINATES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART VELOCITIES TCL: Step 20000, average number of ions outside the sphere: 1.35 TIMING: 20000 CPU: 1253.09, 0.0637/step Wall: 1787.83, 0.0889566/step, 0.123551 hours remaining, 14264 kB of memory 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 1782.6997 1012.1897 0.0000 0.0000 -25911.7347 2778.4310 0.0000 0.0000 5216.9734 -15121.4409 295.8919 -15039.7781 -15035.6726 295.2495 3092.1197 47.7125 56984.3996 -16.6354 -22.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES TCL: Step 20100, average number of ions outside the sphere: 3.0 TIMING: 20100 CPU: 1259.45, 0.0636/step Wall: 1796.65, 0.0881519/step, 0.119985 hours remaining, 14264 kB of memory in use. ENERGY: 20100 1840.8807 1090.2115 0.0000 0.0000 -25911.2270 2718.6294 0.0000 0.0000 5173.0796 -15088.4257 293.4023 -15006.2695 -15004.9748 294.1625 2656.9584 -167.5953 56984.3996 -153.7122 -152.2110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20100 WRITING COORDINATES TO DCD FILE AT STEP 20100 WRITING COORDINATES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART VELOCITIES TCL: Step 20200, average number of ions outside the sphere: 1.1 TIMING: 20200 CPU: 1265.87, 0.0642/step Wall: 1805.6, 0.0895136/step, 0.119351 hours remaining, 14264 kB of memory in use. ENERGY: 20200 1838.3109 1099.0370 0.0000 0.0000 -26060.1296 2759.6417 0.0000 0.0000 5272.6794 -15090.4607 299.0513 -15008.3784 -15007.6518 295.5547 2586.4717 -152.0024 56984.3996 -324.1671 -316.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20200 WRITING COORDINATES TO DCD FILE AT STEP 20200 WRITING COORDINATES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART VELOCITIES TCL: Step 20300, average number of ions outside the sphere: 0.0 TIMING: 20300 CPU: 1272.34, 0.0647/step Wall: 1814.72, 0.0912009/step, 0.119068 hours remaining, 14264 kB of memory in use. ENERGY: 20300 1771.2361 1068.0762 0.0000 0.0000 -25739.9224 2623.1537 0.0000 0.0000 5187.0186 -15090.4378 294.1929 -15008.2207 -15007.4164 296.4750 2498.5320 -520.7742 56984.3996 -289.5767 -295.4548 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 LDB: LOAD: AVG 6.14875 MAX 6.35561 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.14875 MAX 6.27095 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 20400, average number of ions outside the sphere: 1.0 TIMING: 20400 CPU: 1278.72, 0.0638/step Wall: 1823.89, 0.0916479/step, 0.117106 hours remaining, 14264 kB of memory in use. ENERGY: 20400 1815.4705 1068.8624 0.0000 0.0000 -25838.1417 2692.1417 0.0000 0.0000 5167.6531 -15094.0140 293.0945 -15011.2489 -15012.4656 294.3666 2611.2968 -212.1196 56984.3996 -510.0006 -512.2404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES TCL: Step 20500, average number of ions outside the sphere: 1.0 TIMING: 20500 CPU: 1285.12, 0.064/step Wall: 1832.66, 0.0877691/step, 0.109711 hours remaining, 14264 kB of memory in use. ENERGY: 20500 1799.5548 1071.5535 0.0000 0.0000 -25891.4759 2693.0111 0.0000 0.0000 5215.1586 -15112.1980 295.7889 -15031.6634 -15024.9663 293.9229 2932.8962 -271.4162 56984.3996 -359.7374 -356.2868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES TCL: Step 20600, average number of ions outside the sphere: 1.0 TIMING: 20600 CPU: 1291.46, 0.0634/step Wall: 1841.42, 0.0875537/step, 0.10701 hours remaining, 14264 kB of memory in use. ENERGY: 20600 1819.2823 1051.9757 0.0000 0.0000 -25835.6046 2726.1162 0.0000 0.0000 5146.2651 -15091.9654 291.8815 -15008.4315 -15014.3821 294.2310 3116.7882 17.4704 56984.3996 -276.9111 -278.2656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20600 WRITING COORDINATES TO DCD FILE AT STEP 20600 WRITING COORDINATES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART VELOCITIES TCL: Step 20700, average number of ions outside the sphere: 1.0 TIMING: 20700 CPU: 1297.93, 0.0647/step Wall: 1850.29, 0.0887072/step, 0.105956 hours remaining, 14264 kB of memory in use. ENERGY: 20700 1824.2830 1107.7204 0.0000 0.0000 -26021.0270 2809.8883 0.0000 0.0000 5183.9082 -15095.2271 294.0165 -15012.0568 -15016.3191 294.8606 3081.6102 280.5069 56984.3996 82.1887 88.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20700 WRITING COORDINATES TO DCD FILE AT STEP 20700 WRITING COORDINATES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART VELOCITIES TCL: Step 20800, average number of ions outside the sphere: 1.0 TIMING: 20800 CPU: 1304.28, 0.0635/step Wall: 1859.11, 0.0882581/step, 0.102968 hours remaining, 14264 kB of memory in use. ENERGY: 20800 1828.3615 1068.6241 0.0000 0.0000 -25885.4661 2769.0589 0.0000 0.0000 5170.4692 -15048.9524 293.2543 -14965.6842 -14970.9965 297.1093 3094.2622 193.4786 56984.3996 109.6162 105.0148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES TCL: Step 20900, average number of ions outside the sphere: 1.2 TIMING: 20900 CPU: 1310.8, 0.0652/step Wall: 1867.92, 0.0880277/step, 0.100254 hours remaining, 14264 kB of memory in use. ENERGY: 20900 1786.7834 1039.1603 0.0000 0.0000 -25975.7968 2825.2716 0.0000 0.0000 5253.1174 -15071.4641 297.9418 -14989.1243 -14990.1494 295.7027 3800.0638 389.1206 56984.3996 156.7153 160.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20900 WRITING COORDINATES TO DCD FILE AT STEP 20900 WRITING COORDINATES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART VELOCITIES TCL: Step 21000, average number of ions outside the sphere: 0.22 TIMING: 21000 CPU: 1317.25, 0.0645/step Wall: 1876.71, 0.0879766/step, 0.0977518 hours remaining, 14264 kB of memory 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 1803.7262 1074.9227 0.0000 0.0000 -25835.2421 2653.9380 0.0000 0.0000 5209.5637 -15093.0915 295.4716 -15010.6672 -15012.5886 294.6981 2659.5504 -448.9283 56984.3996 -3.4193 -5.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TCL: Step 21100, average number of ions outside the sphere: 0.0 TIMING: 21100 CPU: 1323.71, 0.0646/step Wall: 1885.6, 0.088893/step, 0.0963008 hours remaining, 14264 kB of memory in use. ENERGY: 21100 1846.2690 1024.5923 0.0000 0.0000 -25908.9873 2777.0366 0.0000 0.0000 5186.6455 -15074.4438 294.1717 -14991.4260 -14995.4525 297.5175 3218.1543 158.8859 56984.3996 -116.7093 -115.5320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21100 WRITING COORDINATES TO DCD FILE AT STEP 21100 WRITING COORDINATES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART VELOCITIES TCL: Step 21200, average number of ions outside the sphere: 0.57 TIMING: 21200 CPU: 1330.07, 0.0636/step Wall: 1894.37, 0.0876852/step, 0.0925566 hours remaining, 14264 kB of memory in use. ENERGY: 21200 1798.1696 1102.7519 0.0000 0.0000 -25897.9681 2724.6528 0.0000 0.0000 5240.9625 -15031.4313 297.2524 -14948.4926 -14952.3200 296.3126 2710.7473 -172.7190 56984.3996 73.3585 74.9987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES TCL: Step 21300, average number of ions outside the sphere: 0.0 TIMING: 21300 CPU: 1336.43, 0.0636/step Wall: 1903.13, 0.0875813/step, 0.0900141 hours remaining, 14264 kB of memory in use. ENERGY: 21300 1775.3798 1077.0952 0.0000 0.0000 -26014.0039 2912.3960 0.0000 0.0000 5228.8967 -15020.2363 296.5681 -14938.2053 -14938.2073 296.1887 4174.6832 734.9401 56984.3996 312.6540 307.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21300 WRITING COORDINATES TO DCD FILE AT STEP 21300 WRITING COORDINATES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART VELOCITIES TCL: Step 21400, average number of ions outside the sphere: 1.0 TIMING: 21400 CPU: 1342.68, 0.0625/step Wall: 1911.95, 0.0882411/step, 0.0882411 hours remaining, 14264 kB of memory in use. ENERGY: 21400 1818.4212 1093.7935 0.0000 0.0000 -25822.4918 2747.6932 0.0000 0.0000 5114.5965 -15047.9874 290.0853 -14965.3943 -14967.5532 295.6198 3066.9292 9.1983 56984.3996 512.8862 514.8326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21400 WRITING COORDINATES TO DCD FILE AT STEP 21400 WRITING COORDINATES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART VELOCITIES TCL: Step 21500, average number of ions outside the sphere: 0.95 TIMING: 21500 CPU: 1349.16, 0.0648/step Wall: 1920.87, 0.0891301/step, 0.0866543 hours remaining, 14264 kB of memory in use. ENERGY: 21500 1809.8390 1066.8781 0.0000 0.0000 -25731.7133 2618.8663 0.0000 0.0000 5204.5534 -15031.5766 295.1874 -14949.2018 -14951.9481 294.3558 2683.5607 -538.6069 56984.3996 -165.9866 -175.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES TCL: Step 21600, average number of ions outside the sphere: 0.0 TIMING: 21600 CPU: 1355.56, 0.064/step Wall: 1929.67, 0.0879759/step, 0.0830883 hours remaining, 14264 kB of memory in use. ENERGY: 21600 1818.6198 1045.4956 0.0000 0.0000 -25955.2320 2812.9340 0.0000 0.0000 5239.5857 -15038.5970 297.1744 -14957.9341 -14953.6040 294.9100 3339.5428 303.0629 56984.3996 -83.5565 -80.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES TCL: Step 21700, average number of ions outside the sphere: 0.47 TIMING: 21700 CPU: 1361.84, 0.0628/step Wall: 1938.41, 0.0874334/step, 0.0801473 hours remaining, 14264 kB of memory in use. ENERGY: 21700 1815.6987 1040.6861 0.0000 0.0000 -25885.3504 2771.6694 0.0000 0.0000 5219.8629 -15037.4334 296.0557 -14954.4755 -14958.7632 295.1170 3167.7128 171.8200 56984.3996 170.5084 173.5787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21700 WRITING COORDINATES TO DCD FILE AT STEP 21700 WRITING COORDINATES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART VELOCITIES TCL: Step 21800, average number of ions outside the sphere: 0.41 TIMING: 21800 CPU: 1368.14, 0.063/step Wall: 1947.22, 0.0881403/step, 0.078347 hours remaining, 14264 kB of memory in use. ENERGY: 21800 1779.9974 1047.1062 0.0000 0.0000 -25884.0890 2722.5322 0.0000 0.0000 5296.9347 -15037.5185 300.4270 -14956.5225 -14952.5391 297.5963 3012.8339 -133.4926 56984.3996 219.3179 220.7071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21800 WRITING COORDINATES TO DCD FILE AT STEP 21800 WRITING COORDINATES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART VELOCITIES TCL: Step 21900, average number of ions outside the sphere: 0.0 TIMING: 21900 CPU: 1374.43, 0.0629/step Wall: 1956.1, 0.0887909/step, 0.0764588 hours remaining, 14264 kB of memory in use. ENERGY: 21900 1831.7508 1082.6440 0.0000 0.0000 -25869.3135 2710.4055 0.0000 0.0000 5200.3814 -15044.1319 294.9508 -14961.1241 -14965.1546 295.3581 2961.4734 -164.9076 56984.3996 52.6488 51.1113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21900 WRITING COORDINATES TO DCD FILE AT STEP 21900 WRITING COORDINATES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART VELOCITIES TCL: Step 22000, average number of ions outside the sphere: 1.0 TIMING: 22000 CPU: 1380.72, 0.0629/step Wall: 1964.92, 0.0882062/step, 0.0735052 hours remaining, 14264 kB of memory 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 1798.2131 1054.4880 0.0000 0.0000 -25792.2837 2730.1045 0.0000 0.0000 5171.6951 -15037.7830 293.3238 -14955.6847 -14955.6561 295.6611 3218.4041 65.6094 56984.3996 16.0297 19.9166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES TCL: Step 22100, average number of ions outside the sphere: 2.0 TIMING: 22100 CPU: 1387.05, 0.0633/step Wall: 1973.78, 0.0885565/step, 0.0713371 hours remaining, 14264 kB of memory in use. ENERGY: 22100 1844.7880 1031.8885 0.0000 0.0000 -25860.8311 2776.4185 0.0000 0.0000 5173.0813 -15034.6548 293.4024 -14950.5088 -14958.2204 294.6458 3336.5067 162.5155 56984.3996 -87.0721 -87.8581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22100 WRITING COORDINATES TO DCD FILE AT STEP 22100 WRITING COORDINATES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART VELOCITIES TCL: Step 22200, average number of ions outside the sphere: 1.92 TIMING: 22200 CPU: 1393.39, 0.0634/step Wall: 1982.57, 0.0879667/step, 0.0684186 hours remaining, 14264 kB of memory in use. ENERGY: 22200 1816.2730 1108.2239 0.0000 0.0000 -26105.5616 2852.4366 0.0000 0.0000 5270.9203 -15057.7077 298.9516 -14975.1645 -14974.8692 296.7746 3623.9948 325.7616 56984.3996 443.5821 440.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22200 WRITING COORDINATES TO DCD FILE AT STEP 22200 WRITING COORDINATES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART VELOCITIES TCL: Step 22300, average number of ions outside the sphere: 1.0 TIMING: 22300 CPU: 1399.7, 0.0631/step Wall: 1991.4, 0.088218/step, 0.0661635 hours remaining, 14264 kB of memory in use. ENERGY: 22300 1801.2960 1083.3106 0.0000 0.0000 -25884.0129 2662.6081 0.0000 0.0000 5281.1389 -15055.6592 299.5311 -14973.5879 -14972.5001 296.5967 2718.3344 -427.5556 56984.3996 92.1408 89.9561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22300 WRITING COORDINATES TO DCD FILE AT STEP 22300 WRITING COORDINATES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART VELOCITIES TCL: Step 22400, average number of ions outside the sphere: 1.46 TIMING: 22400 CPU: 1406.06, 0.0636/step Wall: 2000.26, 0.0886316/step, 0.0640117 hours remaining, 14264 kB of memory in use. ENERGY: 22400 1814.4302 1066.1309 0.0000 0.0000 -25756.9170 2666.5158 0.0000 0.0000 5170.6724 -15039.1678 293.2658 -14955.1219 -14963.3550 295.2021 2911.7091 -277.4587 56984.3996 -226.9048 -224.2989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES TCL: Step 22500, average number of ions outside the sphere: 1.0 TIMING: 22500 CPU: 1412.41, 0.0635/step Wall: 2009.16, 0.089025/step, 0.0618229 hours remaining, 14264 kB of memory in use. ENERGY: 22500 1755.2883 1088.6420 0.0000 0.0000 -25822.8698 2721.2232 0.0000 0.0000 5175.2637 -15082.4526 293.5262 -15000.7719 -14998.7300 295.1939 3288.6007 -44.5128 56984.3996 -190.8879 -189.3299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES TCL: Step 22600, average number of ions outside the sphere: 1.58 TIMING: 22600 CPU: 1418.72, 0.0631/step Wall: 2017.95, 0.087846/step, 0.058564 hours remaining, 14264 kB of memory in use. ENERGY: 22600 1817.4129 1095.8918 0.0000 0.0000 -25919.0932 2740.9105 0.0000 0.0000 5167.7727 -15097.1053 293.1013 -15014.1608 -15017.1486 294.2277 3339.0821 -48.9794 56984.3996 201.5663 195.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22600 WRITING COORDINATES TO DCD FILE AT STEP 22600 WRITING COORDINATES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART VELOCITIES TCL: Step 22700, average number of ions outside the sphere: 1.78 TIMING: 22700 CPU: 1425.06, 0.0634/step Wall: 2026.91, 0.0895988/step, 0.0572437 hours remaining, 14264 kB of memory in use. ENERGY: 22700 1743.6364 1043.4801 0.0000 0.0000 -25773.1779 2712.8112 0.0000 0.0000 5206.9264 -15066.3238 295.3220 -14984.0602 -14985.6642 294.5909 3734.7546 -22.9717 56984.3996 -1.9507 -6.2463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22700 WRITING COORDINATES TO DCD FILE AT STEP 22700 WRITING COORDINATES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART VELOCITIES TCL: Step 22800, average number of ions outside the sphere: 0.64 TIMING: 22800 CPU: 1431.38, 0.0632/step Wall: 2035.68, 0.0877691/step, 0.0536366 hours remaining, 14264 kB of memory in use. ENERGY: 22800 1754.7831 1098.7821 0.0000 0.0000 -25838.4736 2733.7776 0.0000 0.0000 5220.3607 -15030.7701 296.0840 -14948.4817 -14949.7313 294.9855 3781.6327 -21.2494 56984.3996 -124.5598 -125.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES TCL: Step 22900, average number of ions outside the sphere: 0.0 TIMING: 22900 CPU: 1437.71, 0.0633/step Wall: 2044.6, 0.0891915/step, 0.0520284 hours remaining, 14264 kB of memory in use. ENERGY: 22900 1791.8318 1105.1909 0.0000 0.0000 -25985.3041 2826.3635 0.0000 0.0000 5219.7907 -15042.1273 296.0516 -14958.4530 -14964.3780 295.0559 3713.1705 377.9606 56984.3996 137.9961 143.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22900 WRITING COORDINATES TO DCD FILE AT STEP 22900 WRITING COORDINATES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART VELOCITIES TCL: Step 23000, average number of ions outside the sphere: 0.0 TIMING: 23000 CPU: 1444.01, 0.063/step Wall: 2053.5, 0.0889964/step, 0.0494425 hours remaining, 14264 kB of memory 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 1777.9813 1074.7238 0.0000 0.0000 -26077.2711 2898.3913 0.0000 0.0000 5245.9792 -15080.1955 297.5370 -14997.3232 -14998.1799 297.6167 3735.0121 613.3220 56984.3996 336.4255 331.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES TCL: Step 23100, average number of ions outside the sphere: 0.81 TIMING: 23100 CPU: 1450.28, 0.0627/step Wall: 2062.34, 0.0883931/step, 0.0466519 hours remaining, 14264 kB of memory in use. ENERGY: 23100 1817.3558 1108.4319 0.0000 0.0000 -25956.6837 2770.4972 0.0000 0.0000 5169.5660 -15090.8329 293.2030 -15006.8495 -15012.1134 295.9982 2965.8668 21.6409 56984.3996 333.7162 336.8254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23100 WRITING COORDINATES TO DCD FILE AT STEP 23100 WRITING COORDINATES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART VELOCITIES TCL: Step 23200, average number of ions outside the sphere: 0.54 TIMING: 23200 CPU: 1456.68, 0.064/step Wall: 2071.27, 0.0893093/step, 0.0446546 hours remaining, 14264 kB of memory in use. ENERGY: 23200 1808.7101 1100.3108 0.0000 0.0000 -25906.7108 2764.8164 0.0000 0.0000 5150.9226 -15081.9510 292.1456 -14999.1231 -15001.3079 295.1586 3220.1361 75.9190 56984.3996 -175.8324 -178.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES TCL: Step 23300, average number of ions outside the sphere: 0.0 TIMING: 23300 CPU: 1462.99, 0.0631/step Wall: 2080.21, 0.0893839/step, 0.0422091 hours remaining, 14264 kB of memory in use. ENERGY: 23300 1798.3062 1046.0366 0.0000 0.0000 -26055.5240 2885.8263 0.0000 0.0000 5246.6381 -15078.7168 297.5743 -14995.5051 -14998.4794 296.1479 3749.9435 648.4463 56984.3996 309.0962 312.4314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23300 WRITING COORDINATES TO DCD FILE AT STEP 23300 WRITING COORDINATES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART VELOCITIES TCL: Step 23400, average number of ions outside the sphere: 1.0 TIMING: 23400 CPU: 1469.3, 0.0631/step Wall: 2089.04, 0.0882606/step, 0.0392269 hours remaining, 14264 kB of memory in use. ENERGY: 23400 1803.2030 1110.7000 0.0000 0.0000 -25865.8569 2698.8494 0.0000 0.0000 5178.2722 -15074.8323 293.6968 -14992.8359 -14990.8613 295.2743 2541.2887 -260.6746 56984.3996 125.8550 123.3576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23400 WRITING COORDINATES TO DCD FILE AT STEP 23400 WRITING COORDINATES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART VELOCITIES TCL: Step 23500, average number of ions outside the sphere: 1.1 TIMING: 23500 CPU: 1475.68, 0.0638/step Wall: 2097.86, 0.0881817/step, 0.0367424 hours remaining, 14264 kB of memory in use. ENERGY: 23500 1803.7780 1146.4407 0.0000 0.0000 -26095.4761 2790.9348 0.0000 0.0000 5274.7821 -15079.5405 299.1706 -14998.0136 -14995.1657 295.0461 3108.3279 4.7456 56984.3996 -130.7940 -134.0234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES TCL: Step 23600, average number of ions outside the sphere: 1.8 TIMING: 23600 CPU: 1482.1, 0.0642/step Wall: 2106.65, 0.0879064/step, 0.0341858 hours remaining, 14264 kB of memory in use. ENERGY: 23600 1810.0805 1127.2570 0.0000 0.0000 -26024.9536 2793.2132 0.0000 0.0000 5214.5103 -15079.8926 295.7522 -14998.9755 -14993.5664 295.2544 2911.6473 74.9208 56984.3996 197.6638 194.7594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES TCL: Step 23700, average number of ions outside the sphere: 0.74 TIMING: 23700 CPU: 1488.55, 0.0645/step Wall: 2115.49, 0.0884857/step, 0.0319532 hours remaining, 14264 kB of memory in use. ENERGY: 23700 1844.7724 1085.0227 0.0000 0.0000 -25975.9808 2811.8843 0.0000 0.0000 5167.7606 -15066.5408 293.1006 -14983.8585 -14984.1274 293.8607 2781.2570 264.5408 56984.3996 144.6854 148.0102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23700 WRITING COORDINATES TO DCD FILE AT STEP 23700 WRITING COORDINATES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART VELOCITIES TCL: Step 23800, average number of ions outside the sphere: 0.0 TIMING: 23800 CPU: 1494.96, 0.0641/step Wall: 2124.4, 0.0890558/step, 0.0296853 hours remaining, 14264 kB of memory in use. ENERGY: 23800 1794.4732 1133.7546 0.0000 0.0000 -26070.4766 2820.9230 0.0000 0.0000 5239.3751 -15081.9507 297.1624 -15000.9551 -14995.0103 294.8757 3063.3693 336.8893 56984.3996 252.6421 258.8404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23800 WRITING COORDINATES TO DCD FILE AT STEP 23800 WRITING COORDINATES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART VELOCITIES TCL: Step 23900, average number of ions outside the sphere: 0.0 TIMING: 23900 CPU: 1501.43, 0.0647/step Wall: 2133.28, 0.0888022/step, 0.027134 hours remaining, 14264 kB of memory in use. ENERGY: 23900 1854.5229 1089.8763 0.0000 0.0000 -25969.5580 2775.9337 0.0000 0.0000 5165.0334 -15084.1916 292.9460 -15002.1251 -15001.7029 295.0127 2755.1108 38.2328 56984.3996 311.3361 307.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23900 WRITING COORDINATES TO DCD FILE AT STEP 23900 WRITING COORDINATES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART VELOCITIES TCL: Step 24000, average number of ions outside the sphere: 0.72 TIMING: 24000 CPU: 1507.99, 0.0656/step Wall: 2142.09, 0.0880607/step, 0.0244613 hours remaining, 14264 kB of memory 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 1851.0178 1063.7280 0.0000 0.0000 -26018.2523 2797.0771 0.0000 0.0000 5228.8036 -15077.6259 296.5628 -14995.5866 -14994.5300 296.5790 2664.6468 161.8259 56984.3996 -34.6549 -30.3034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TCL: Step 24100, average number of ions outside the sphere: 0.83 TIMING: 24100 CPU: 1514.51, 0.0652/step Wall: 2150.95, 0.088604/step, 0.022151 hours remaining, 14264 kB of memory in use. ENERGY: 24100 1803.2508 1161.0937 0.0000 0.0000 -26075.0801 2784.9109 0.0000 0.0000 5236.6583 -15089.1665 297.0083 -15008.5128 -15001.3472 296.5835 2426.6076 32.4963 56984.3996 172.9511 176.2623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24100 WRITING COORDINATES TO DCD FILE AT STEP 24100 WRITING COORDINATES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART VELOCITIES TCL: Step 24200, average number of ions outside the sphere: 1.0 TIMING: 24200 CPU: 1520.91, 0.064/step Wall: 2159.81, 0.0885949/step, 0.0196878 hours remaining, 14264 kB of memory in use. ENERGY: 24200 1845.8291 1063.5365 0.0000 0.0000 -25933.6415 2750.8647 0.0000 0.0000 5215.9942 -15057.4170 295.8363 -14975.0444 -14974.8986 296.6058 2574.3709 -23.2240 56984.3996 -30.7465 -30.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24200 WRITING COORDINATES TO DCD FILE AT STEP 24200 WRITING COORDINATES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART VELOCITIES TCL: Step 24300, average number of ions outside the sphere: 1.37 TIMING: 24300 CPU: 1527.31, 0.064/step Wall: 2169.02, 0.0921033/step, 0.017909 hours remaining, 14264 kB of memory in use. ENERGY: 24300 1827.3720 1098.5668 0.0000 0.0000 -26209.9969 2927.1532 0.0000 0.0000 5285.7239 -15071.1809 299.7912 -14990.2228 -14983.2490 296.4267 2933.6070 622.5052 56984.3996 329.2589 333.0251 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 LDB: LOAD: AVG 6.24899 MAX 6.60818 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.24899 MAX 6.37161 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TCL: Step 24400, average number of ions outside the sphere: 1.17 TIMING: 24400 CPU: 1533.68, 0.0637/step Wall: 2178.18, 0.0916208/step, 0.0152701 hours remaining, 14264 kB of memory in use. ENERGY: 24400 1840.1799 1109.8927 0.0000 0.0000 -25914.3898 2686.5052 0.0000 0.0000 5211.3618 -15066.4501 295.5736 -14984.8356 -14980.6554 297.9196 2071.3426 -330.9097 56984.3996 261.8292 263.1629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES TCL: Step 24500, average number of ions outside the sphere: 0.44 TIMING: 24500 CPU: 1540.26, 0.0658/step Wall: 2187.16, 0.0898281/step, 0.0124761 hours remaining, 14264 kB of memory in use. ENERGY: 24500 1814.1593 1116.8808 0.0000 0.0000 -25935.3695 2750.8686 0.0000 0.0000 5171.6051 -15081.8557 293.3187 -15000.5837 -14994.8998 296.4272 2574.3241 -24.0551 56984.3996 -158.4542 -159.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES TCL: Step 24600, average number of ions outside the sphere: 0.0 TIMING: 24600 CPU: 1546.9, 0.0664/step Wall: 2196.15, 0.0898408/step, 0.00998231 hours remaining, 14264 kB of memory in use. ENERGY: 24600 1830.0910 1060.6539 0.0000 0.0000 -25784.6184 2574.2818 0.0000 0.0000 5207.5434 -15112.0484 295.3570 -15030.4988 -15027.4399 293.5637 1919.7490 -793.3592 56984.3996 -156.7369 -159.6245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24600 WRITING COORDINATES TO DCD FILE AT STEP 24600 WRITING COORDINATES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART VELOCITIES TCL: Step 24700, average number of ions outside the sphere: 1.0 TIMING: 24700 CPU: 1553.45, 0.0655/step Wall: 2205.05, 0.0890223/step, 0.00741853 hours remaining, 14264 kB of memory in use. ENERGY: 24700 1878.9374 1122.2818 0.0000 0.0000 -25950.7149 2667.7375 0.0000 0.0000 5201.2753 -15080.4828 295.0015 -14998.3917 -14997.5757 294.5793 2020.3919 -438.9776 56984.3996 -494.4418 -491.7094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24700 WRITING COORDINATES TO DCD FILE AT STEP 24700 WRITING COORDINATES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART VELOCITIES TCL: Step 24800, average number of ions outside the sphere: 1.0 TIMING: 24800 CPU: 1559.96, 0.0651/step Wall: 2214.02, 0.0897328/step, 0.00498515 hours remaining, 14264 kB of memory in use. ENERGY: 24800 1770.7673 1095.4979 0.0000 0.0000 -25771.5990 2644.8355 0.0000 0.0000 5176.1101 -15084.3881 293.5742 -15004.1880 -14996.4097 293.8124 2351.9779 -397.6554 56984.3996 -397.6930 -402.2531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES TCL: Step 24900, average number of ions outside the sphere: 0.58 TIMING: 24900 CPU: 1566.45, 0.0649/step Wall: 2222.97, 0.0894568/step, 0.00248491 hours remaining, 14264 kB of memory in use. ENERGY: 24900 1868.7975 1083.9241 0.0000 0.0000 -25859.6541 2671.5608 0.0000 0.0000 5169.9151 -15065.4567 293.2228 -14981.4336 -14987.7246 294.2089 2205.8448 -316.8673 56984.3996 -251.7286 -255.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24900 WRITING COORDINATES TO DCD FILE AT STEP 24900 WRITING COORDINATES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART VELOCITIES TCL: Step 25000, average number of ions outside the sphere: 0.0 TIMING: 25000 CPU: 1572.94, 0.0649/step Wall: 2231.89, 0.0892263/step, 0 hours remaining, 14264 kB of memory 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 1823.8299 1081.3513 0.0000 0.0000 -25872.0372 2620.0861 0.0000 0.0000 5269.3821 -15077.3878 298.8643 -14996.2329 -14991.0018 295.3072 1726.9237 -652.1458 56984.3996 -299.2120 -289.5894 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: 2234.397108 CPUTime: 1574.440000 Memory: 14264 kB