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 8 kyoto.ks.uiuc.edu greg Info: Running on 8 processors. Info: 7372 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq04.shear.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.dsDNA6_solv.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.475 0 0 Info: PERIODIC CELL BASIS 2 0 38.475 0 Info: PERIODIC CELL BASIS 3 0 0 48.0937 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ./eq03.dsDNA6_solv.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ./eq04.shear.8CPU.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.shear.8CPU.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.shear.8CPU Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.shear.8CPU.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL BOUNDARY FORCES ACTIVE Info: TCL BOUNDARY FORCES SCRIPT set zLo -15. set zHi 15. set dz 5. set TOL 8. set force 5. set pdbSource dsDNA6_solv.pdb set tclBCScript shear.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 10 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 40 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163185943 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./dsDNA6_solv.pdb Info: STRUCTURE FILE ./dsDNA6_solv.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ./cornell.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ./eq03.dsDNA6_solv.restart.coor Info: SUMMARY OF PARAMETERS: Info: 85 BONDS Info: 193 ANGLES Info: 81 DIHEDRAL Info: 31 IMPROPER Info: 0 CROSSTERM Info: 47 VDW Info: 0 VDW_PAIRS Warning: VDW TYPE NAME NS MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NB MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NA MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME N2 MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NC MATCHES PARAMETER TYPE NAME N* Info: **************************** Info: STRUCTURE SUMMARY: Info: 7229 ATOMS Info: 4974 BONDS Info: 3021 ANGLES Info: 1076 DIHEDRALS Info: 68 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 21687 DEGREES OF FREEDOM Info: 2523 HYDROGEN GROUPS Info: TOTAL MASS = 44701.6 amu Info: TOTAL CHARGE = -10 e Info: ***************************** Info: Entering startup phase 0 with 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 2 (PERIODIC) Info: REMOVING COM VELOCITY 0.0452631 0.0402173 -0.0327026 Info: LARGEST PATCH (0) HAS 3660 ATOMS Info: CREATING 644 COMPUTE OBJECTS Info: Entering startup phase 4 with 7372 kB of memory in use. Info: PME using 8 and 8 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 Info: PME TRANS LOCATIONS: 0 1 2 3 4 5 6 7 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7372 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 644 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 2283 water oxigens atoms found 2283 water oxigens atoms found Info: Entering startup phase 8 with 7372 kB of memory in use. Info: Finished startup with 7372 kB of memory in use. TCL: Step 0, total torque applied: 0. TCL: Step 0, total torque applied: 0. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 2179.7231 1250.7604 209.9041 5.6556 -31182.2108 3954.5354 0.0000 0.0000 6471.0207 -17110.6116 300.3058 -16988.7129 -16988.7129 300.3058 3925.6204 -197.3022 71194.3365 3925.6204 -197.3022 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Step 100, total torque applied: 3709010.60876 TCL: Step 100, total torque applied: 3702815.10606 Info: Initial time: 8 CPUs 0.120804 s/step 1.39819 days/ns 7372 kB memory TIMING: 100 CPU: 0.06, 0.0005/step Wall: 13.2355, 0.123894/step, 3.43806 hours remaining, 7372 kB of memory in use. ENERGY: 100 2234.9443 1234.2062 224.7365 6.1698 -30951.5152 3882.0199 0.0000 0.0000 7486.8224 -15882.6160 347.4469 -15757.2315 -15769.6135 319.7690 4642.2824 777.1365 71194.3365 417.2011 406.1743 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 3.59805 MAX 10.1473 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Info: Adjusted background load on 6 nodes. Info: 630 of 630 computes have background load > 2.16708 Info: 630 of 630 computes have background load > 2.60049 Info: 630 of 630 computes have background load > 3.03391 Info: 630 of 630 computes have background load > 3.46732 Info: 630 of 630 computes have background load > 3.90074 LDB: LOAD: AVG 4.33415 MAX 4.39623 MSGS: TOTAL 10 MAXC 2 MAXP 5 Alg7 LDB: LOAD: AVG 4.33415 MAX 4.39623 MSGS: TOTAL 10 MAXC 2 MAXP 5 Alg7 TCL: Step 200, total torque applied: 3694111.36658 TCL: Step 200, total torque applied: 3707407.40459 Info: Initial time: 8 CPUs 0.118249 s/step 1.36863 days/ns 7372 kB memory TIMING: 200 CPU: 0.28, 0.0022/step Wall: 25.3443, 0.121088/step, 3.35682 hours remaining, 7372 kB of memory in use. ENERGY: 200 2168.0923 1184.8973 212.2131 7.2488 -30697.3754 3853.6572 0.0000 0.0000 8572.7329 -14698.5339 397.8416 -14575.2588 -14568.6747 374.5456 5208.7971 1565.3364 71194.3365 1483.8156 1482.6397 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 4.06691 MAX 4.58749 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.06691 MAX 4.58749 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 300, total torque applied: 3713968.9078 TCL: Step 300, total torque applied: 3671522.65651 Info: Initial time: 8 CPUs 0.06907 s/step 0.799421 days/ns 7372 kB memory TIMING: 300 CPU: 4.12, 0.0384/step Wall: 32.5025, 0.0715821/step, 1.98243 hours remaining, 7372 kB of memory in use. ENERGY: 300 2201.7774 1225.0288 214.6759 6.2432 -30348.2973 3857.5129 0.0000 0.0000 9035.2869 -13807.7723 419.3077 -13682.7257 -13675.9713 407.5067 6187.8351 2702.1394 71194.3365 2149.4474 2145.4534 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 4.05849 MAX 4.58933 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.05849 MAX 4.58933 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 400, total torque applied: 3719330.53216 TCL: Step 400, total torque applied: 3672439.14172 Info: Benchmark time: 8 CPUs 0.0717471 s/step 0.830406 days/ns 7372 kB memory TIMING: 400 CPU: 7.92, 0.038/step Wall: 39.9333, 0.0743083/step, 2.05586 hours remaining, 7372 kB of memory in use. ENERGY: 400 2279.8570 1174.5830 226.5306 6.5066 -30116.7102 3750.5077 0.0000 0.0000 9241.6656 -13437.0598 428.8853 -13309.1570 -13311.6076 421.3277 4680.1045 2253.0194 71194.3365 2711.3872 2716.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES TCL: Step 500, total torque applied: 3768990.52968 TCL: Step 500, total torque applied: 3678412.68438 Info: Benchmark time: 8 CPUs 0.0695371 s/step 0.804828 days/ns 7372 kB memory TIMING: 500 CPU: 11.59, 0.0367/step Wall: 46.8884, 0.0695502/step, 1.92229 hours remaining, 7372 kB of memory in use. ENERGY: 500 2283.7713 1168.8095 227.9062 6.2938 -30104.9580 3853.5983 0.0000 0.0000 9297.9874 -13266.5915 431.4991 -13140.2180 -13134.1313 429.3315 4458.4483 2682.9393 71194.3365 2828.5215 2845.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES TCL: Step 600, total torque applied: 3702723.02276 TCL: Step 600, total torque applied: 3787997.71438 Info: Benchmark time: 8 CPUs 0.0676311 s/step 0.782767 days/ns 7372 kB memory TIMING: 600 CPU: 15.31, 0.0372/step Wall: 53.6524, 0.0676407/step, 1.86763 hours remaining, 7372 kB of memory in use. ENERGY: 600 2259.5736 1229.5915 222.2407 5.8676 -30121.4319 3792.8909 0.0000 0.0000 9550.5677 -13060.6998 443.2208 -12935.7279 -12925.3257 437.3062 4890.4309 2637.4007 71194.3365 2963.4443 2973.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TCL: Step 700, total torque applied: 3766510.67594 TCL: Step 700, total torque applied: 3694636.7015 TIMING: 700 CPU: 19.03, 0.0372/step Wall: 60.2873, 0.0663482/step, 1.8301 hours remaining, 7372 kB of memory in use. ENERGY: 700 2249.5008 1215.9202 212.0567 5.0161 -29730.1161 3693.9462 0.0000 0.0000 9405.4819 -12948.1943 436.4876 -12815.8814 -12832.3549 438.9882 5600.5147 2669.0073 71194.3365 2986.2049 2984.2053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TCL: Step 800, total torque applied: 3757806.28316 TCL: Step 800, total torque applied: 3680642.41882 TIMING: 800 CPU: 22.64, 0.0361/step Wall: 66.9144, 0.0662712/step, 1.82614 hours remaining, 7372 kB of memory in use. ENERGY: 800 2185.3606 1221.7544 217.6371 6.6971 -29666.9697 3726.7200 0.0000 0.0000 9571.4084 -12737.3921 444.1879 -12608.5054 -12610.5031 442.6099 6444.6548 2881.6683 71194.3365 2960.5352 2950.3912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TCL: Step 900, total torque applied: 3757676.32193 TCL: Step 900, total torque applied: 3696552.11449 TIMING: 900 CPU: 26.31, 0.0367/step Wall: 73.6601, 0.0674576/step, 1.85696 hours remaining, 7372 kB of memory in use. ENERGY: 900 2119.7637 1176.4674 238.2410 8.6330 -29684.3070 3783.2294 0.0000 0.0000 9698.6114 -12659.3612 450.0911 -12530.8279 -12533.2033 448.1616 7625.8574 3223.2678 71194.3365 2958.9696 2937.8874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TCL: Step 1000, total torque applied: 3757357.04542 TCL: Step 1000, total torque applied: 3714003.56521 TIMING: 1000 CPU: 30.13, 0.0382/step Wall: 80.3703, 0.0671013/step, 1.84529 hours remaining, 7372 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 2162.8166 1216.4636 226.8709 4.4510 -29491.8181 3731.2530 0.0000 0.0000 9585.2527 -12564.7102 444.8304 -12436.1519 -12438.4641 447.5335 7520.9169 3522.9285 71194.3365 3347.0975 3332.7865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TCL: Step 1100, total torque applied: 3752443.90362 TCL: Step 1100, total torque applied: 3688348.56571 TIMING: 1100 CPU: 33.76, 0.0363/step Wall: 87.0276, 0.0665734/step, 1.82892 hours remaining, 7372 kB of memory in use. ENERGY: 1100 2156.3589 1189.7975 226.7462 5.2801 -29574.5310 3710.2975 0.0000 0.0000 9926.9848 -12359.0660 460.6894 -12231.7235 -12229.3188 455.1415 6899.3001 3108.1141 71194.3365 3043.6158 3036.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TCL: Step 1200, total torque applied: 3766362.50385 TCL: Step 1200, total torque applied: 3716093.64635 TIMING: 1200 CPU: 37.29, 0.0353/step Wall: 93.7861, 0.067585/step, 1.85483 hours remaining, 7372 kB of memory in use. ENERGY: 1200 2228.7338 1248.3426 220.0131 5.3177 -29272.2438 3579.8036 0.0000 0.0000 9679.3504 -12310.6825 449.1973 -12180.9579 -12186.9340 451.4635 6123.4551 3212.1068 71194.3365 3010.9330 3006.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TCL: Step 1300, total torque applied: 3765147.73388 TCL: Step 1300, total torque applied: 3693784.56344 TIMING: 1300 CPU: 40.92, 0.0363/step Wall: 100.553, 0.0676694/step, 1.85527 hours remaining, 7372 kB of memory in use. ENERGY: 1300 2290.6684 1191.1543 215.6883 5.5329 -29315.2062 3651.8471 0.0000 0.0000 9636.7684 -12323.5467 447.2211 -12197.9889 -12188.0145 452.9327 5847.1604 3421.0845 71194.3365 3234.5877 3244.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TCL: Step 1400, total torque applied: 3790947.13537 TCL: Step 1400, total torque applied: 3662072.61193 TIMING: 1400 CPU: 44.42, 0.035/step Wall: 107.17, 0.0661727/step, 1.8124 hours remaining, 7372 kB of memory in use. ENERGY: 1400 2243.3135 1212.5647 224.3008 6.0699 -29530.2923 3734.1330 0.0000 0.0000 9863.4202 -12246.4903 457.7396 -12122.0273 -12106.9482 452.5712 5939.0079 3425.7301 71194.3365 3486.1582 3488.4710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TCL: Step 1500, total torque applied: 3776803.15841 TCL: Step 1500, total torque applied: 3648226.4477 TIMING: 1500 CPU: 48.05, 0.0363/step Wall: 113.901, 0.067308/step, 1.84162 hours remaining, 7372 kB of memory in use. ENERGY: 1500 2220.7450 1149.3981 228.3947 5.6137 -29493.4274 3741.7423 0.0000 0.0000 9930.4836 -12217.0502 460.8518 -12090.2210 -12086.6938 458.3296 6392.3138 3384.6073 71194.3365 3404.4916 3402.4986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TCL: Step 1600, total torque applied: 3756754.11912 TCL: Step 1600, total torque applied: 3651399.21563 TIMING: 1600 CPU: 51.72, 0.0367/step Wall: 120.572, 0.0667067/step, 1.82332 hours remaining, 7372 kB of memory in use. ENERGY: 1600 2167.4066 1169.7147 222.5174 6.7014 -29267.1693 3550.6700 0.0000 0.0000 9922.2292 -12227.9300 460.4687 -12104.4182 -12092.8908 456.4190 6014.4905 2543.0224 71194.3365 3296.0373 3284.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TCL: Step 1700, total torque applied: 3734932.1001 TCL: Step 1700, total torque applied: 3606907.14767 TIMING: 1700 CPU: 55.36, 0.0364/step Wall: 127.316, 0.0674377/step, 1.84142 hours remaining, 7372 kB of memory in use. ENERGY: 1700 2201.8725 1198.0554 235.3236 6.9622 -29179.6490 3501.5679 0.0000 0.0000 9823.9671 -12211.9003 455.9086 -12085.7385 -12081.1414 452.2407 6079.9371 2503.1891 71194.3365 3078.9024 3062.3998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TCL: Step 1800, total torque applied: 3733411.36966 TCL: Step 1800, total torque applied: 3626951.86952 TIMING: 1800 CPU: 58.9, 0.0354/step Wall: 133.904, 0.0658878/step, 1.79727 hours remaining, 7372 kB of memory in use. ENERGY: 1800 2162.4182 1183.6902 223.7854 6.1395 -29261.3444 3648.7323 0.0000 0.0000 9826.1445 -12210.4342 456.0097 -12085.2387 -12078.1301 453.9014 6896.9933 3183.0091 71194.3365 2937.1883 2922.3588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TCL: Step 1900, total torque applied: 3742068.16972 TCL: Step 1900, total torque applied: 3663856.29548 TIMING: 1900 CPU: 62.47, 0.0357/step Wall: 140.49, 0.0658606/step, 1.7947 hours remaining, 7372 kB of memory in use. ENERGY: 1900 2201.8424 1205.2228 224.6292 5.8600 -29168.0712 3506.7385 0.0000 0.0000 9918.9577 -12104.8207 460.3169 -11982.4680 -11964.4978 458.8769 5574.9199 2950.1740 71194.3365 2923.5776 2914.1769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TCL: Step 2000, total torque applied: 3812089.1884 TCL: Step 2000, total torque applied: 3626032.95387 TIMING: 2000 CPU: 66.04, 0.0357/step Wall: 147.112, 0.0662111/step, 1.80241 hours remaining, 7372 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 2229.2871 1178.6616 236.4910 6.0256 -29150.0026 3557.2479 0.0000 0.0000 9783.7921 -12158.4973 454.0442 -12032.0735 -12029.5399 457.1524 5752.2654 3117.4697 71194.3365 2900.4366 2899.6120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TCL: Step 2100, total torque applied: 3795272.92042 TCL: Step 2100, total torque applied: 3670123.16606 TIMING: 2100 CPU: 69.66, 0.0362/step Wall: 153.712, 0.0660053/step, 1.79498 hours remaining, 7372 kB of memory in use. ENERGY: 2100 2157.2378 1190.0828 222.1625 6.8714 -29352.1474 3696.4056 0.0000 0.0000 9920.7245 -12158.6627 460.3989 -12030.0356 -12034.8601 457.6256 6160.0327 3335.9418 71194.3365 3178.3437 3175.8149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TCL: Step 2200, total torque applied: 3791282.16213 TCL: Step 2200, total torque applied: 3691155.88059 TIMING: 2200 CPU: 73.18, 0.0352/step Wall: 160.282, 0.0656959/step, 1.78474 hours remaining, 7372 kB of memory in use. ENERGY: 2200 2181.8342 1204.0968 218.2583 7.0545 -29240.7269 3620.5364 0.0000 0.0000 9853.9473 -12154.9995 457.2999 -12031.3027 -12018.2809 456.5153 6724.3982 3413.6696 71194.3365 3379.5885 3367.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TCL: Step 2300, total torque applied: 3811436.67634 TCL: Step 2300, total torque applied: 3660751.53481 TIMING: 2300 CPU: 76.97, 0.0379/step Wall: 166.894, 0.0661215/step, 1.79446 hours remaining, 7372 kB of memory in use. ENERGY: 2300 2188.4072 1180.0637 222.0641 5.1271 -29283.3203 3548.1332 0.0000 0.0000 9813.6771 -12325.8480 455.4311 -12196.7317 -12205.2704 455.6743 5995.3881 2756.5794 71194.3365 2904.2690 2892.9607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TCL: Step 2400, total torque applied: 3682706.06717 TCL: Step 2400, total torque applied: 3830614.65678 TIMING: 2400 CPU: 80.5, 0.0353/step Wall: 173.714, 0.0682033/step, 1.84907 hours remaining, 7372 kB of memory in use. ENERGY: 2400 2140.4182 1223.0764 225.2828 6.8853 -29140.8630 3557.0657 0.0000 0.0000 9829.3006 -12158.8339 456.1561 -12034.1149 -12028.7855 455.7561 6048.2024 2774.3176 71194.3365 3064.0738 3049.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TCL: Step 2500, total torque applied: 3675623.45508 TCL: Step 2500, total torque applied: 3789297.35104 TIMING: 2500 CPU: 84.1, 0.036/step Wall: 180.406, 0.0669147/step, 1.81227 hours remaining, 7372 kB of memory in use. ENERGY: 2500 2153.0409 1213.4680 226.2917 5.7576 -29151.9813 3604.4251 0.0000 0.0000 9747.5141 -12201.4838 452.3606 -12075.0518 -12077.3577 455.8820 7207.8581 3486.5755 71194.3365 2954.4338 2933.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TCL: Step 2600, total torque applied: 3797653.12568 TCL: Step 2600, total torque applied: 3694063.04097 TIMING: 2600 CPU: 87.74, 0.0364/step Wall: 187.179, 0.067734/step, 1.83258 hours remaining, 7372 kB of memory in use. ENERGY: 2600 2180.8530 1194.0527 225.3991 6.3859 -29198.9987 3622.9426 0.0000 0.0000 9756.9664 -12212.3991 452.7993 -12084.7696 -12089.5504 456.5163 6709.9635 3293.3714 71194.3365 3055.6917 3040.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TCL: Step 2700, total torque applied: 3752796.248 TCL: Step 2700, total torque applied: 3670417.83063 TIMING: 2700 CPU: 91.36, 0.0362/step Wall: 193.8, 0.0662141/step, 1.78962 hours remaining, 7372 kB of memory in use. ENERGY: 2700 2206.3866 1170.8293 218.2231 6.2027 -29242.7182 3682.1929 0.0000 0.0000 9830.0593 -12128.8243 456.1913 -12001.4122 -12005.1622 457.0032 6866.5042 3599.3413 71194.3365 3207.0511 3188.6823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TCL: Step 2800, total torque applied: 3754979.82185 TCL: Step 2800, total torque applied: 3677922.93635 TIMING: 2800 CPU: 95, 0.0364/step Wall: 200.461, 0.0666105/step, 1.79848 hours remaining, 7372 kB of memory in use. ENERGY: 2800 2154.8315 1155.1809 235.5472 6.6643 -29137.3782 3566.9519 0.0000 0.0000 9920.1717 -12098.0307 460.3733 -11976.7299 -11955.4920 458.2408 5969.8133 2792.7257 71194.3365 3096.3413 3081.4999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TCL: Step 2900, total torque applied: 3771432.73321 TCL: Step 2900, total torque applied: 3701137.68574 TIMING: 2900 CPU: 98.61, 0.0361/step Wall: 207.159, 0.066975/step, 1.80646 hours remaining, 7372 kB of memory in use. ENERGY: 2900 2226.5898 1215.3732 220.5091 5.6912 -29218.2861 3621.3584 0.0000 0.0000 9755.0243 -12173.7402 452.7091 -12043.5326 -12053.0560 456.0368 5985.0590 3106.4578 71194.3365 3053.2771 3044.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TCL: Step 3000, total torque applied: 3717057.10448 TCL: Step 3000, total torque applied: 3741774.4934 TIMING: 3000 CPU: 102.25, 0.0364/step Wall: 213.877, 0.0671764/step, 1.81003 hours remaining, 7372 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 2190.1982 1201.3540 218.5244 5.1552 -29175.0597 3679.7431 0.0000 0.0000 9818.6185 -12061.4662 455.6604 -11935.4101 -11931.2518 456.5517 6464.4047 3410.7241 71194.3365 3330.2464 3324.5470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TCL: Step 3100, total torque applied: 3783303.49654 TCL: Step 3100, total torque applied: 3758297.52001 TIMING: 3100 CPU: 105.89, 0.0364/step Wall: 220.476, 0.0659947/step, 1.77636 hours remaining, 7372 kB of memory in use. ENERGY: 3100 2175.5466 1176.1466 227.0353 6.7561 -29047.0924 3518.2412 0.0000 0.0000 9923.8267 -12019.5398 460.5429 -11891.3835 -11895.5141 456.7152 6362.8220 2984.1313 71194.3365 2980.0197 2962.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TCL: Step 3200, total torque applied: 3807622.89514 TCL: Step 3200, total torque applied: 3729021.84036 TIMING: 3200 CPU: 109.49, 0.036/step Wall: 227.261, 0.0678471/step, 1.82433 hours remaining, 7372 kB of memory in use. ENERGY: 3200 2202.8974 1184.4052 221.6853 6.7461 -28987.3919 3494.4987 0.0000 0.0000 9910.2721 -11966.8870 459.9138 -11840.7795 -11837.2919 458.4118 6589.6708 2848.5801 71194.3365 3017.6902 2994.4787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TCL: Step 3300, total torque applied: 3809392.49213 TCL: Step 3300, total torque applied: 3748530.92723 TIMING: 3300 CPU: 113.23, 0.0374/step Wall: 234.131, 0.0687056/step, 1.84551 hours remaining, 7372 kB of memory in use. ENERGY: 3300 2209.5524 1179.2004 231.0943 6.0727 -28974.7893 3635.0052 0.0000 0.0000 9858.1379 -11855.7265 457.4944 -11728.5259 -11730.4593 460.6967 7027.7170 3669.2850 71194.3365 3195.4547 3174.7575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TCL: Step 3400, total torque applied: 3785582.23384 TCL: Step 3400, total torque applied: 3706689.98785 TIMING: 3400 CPU: 116.95, 0.0372/step Wall: 240.762, 0.0663106/step, 1.77933 hours remaining, 7372 kB of memory in use. ENERGY: 3400 2120.8865 1232.7779 222.7754 6.1589 -29061.3129 3577.5476 0.0000 0.0000 9872.0072 -12029.1593 458.1381 -11903.1674 -11898.0397 462.0676 6175.3783 2897.1644 71194.3365 3459.9006 3441.4823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TCL: Step 3500, total torque applied: 3796139.0058 TCL: Step 3500, total torque applied: 3661876.40617 TIMING: 3500 CPU: 120.6, 0.0365/step Wall: 247.471, 0.0670814/step, 1.79815 hours remaining, 7372 kB of memory in use. ENERGY: 3500 2200.1128 1218.9697 217.8149 5.0011 -29079.4862 3599.0496 0.0000 0.0000 9892.3098 -11946.2283 459.0803 -11820.8409 -11815.6831 460.0980 5799.0898 3193.2467 71194.3365 3111.1779 3100.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TCL: Step 3600, total torque applied: 3685337.05407 TCL: Step 3600, total torque applied: 3784915.47657 TIMING: 3600 CPU: 124.27, 0.0367/step Wall: 254.369, 0.0689837/step, 1.84723 hours remaining, 7372 kB of memory in use. ENERGY: 3600 2178.4365 1182.4425 222.8224 6.0352 -29268.4449 3674.3064 0.0000 0.0000 9979.1867 -12025.2153 463.1120 -11897.3167 -11900.9432 459.6392 6492.4684 3574.3930 71194.3365 3231.0760 3215.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TCL: Step 3700, total torque applied: 3790669.59049 TCL: Step 3700, total torque applied: 3691697.8894 TIMING: 3700 CPU: 127.96, 0.0369/step Wall: 261.098, 0.0672913/step, 1.80004 hours remaining, 7372 kB of memory in use. ENERGY: 3700 2189.4635 1177.2098 220.8163 6.0975 -29177.5177 3587.9469 0.0000 0.0000 9847.3539 -12148.6298 456.9939 -12026.6959 -12007.0976 460.0112 5534.2985 2722.3616 71194.3365 3375.2541 3361.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TCL: Step 3800, total torque applied: 3807498.81157 TCL: Step 3800, total torque applied: 3682068.35541 TIMING: 3800 CPU: 131.8, 0.0384/step Wall: 268.006, 0.0690793/step, 1.84595 hours remaining, 7372 kB of memory in use. ENERGY: 3800 2161.6020 1240.7247 228.5408 5.7862 -29420.5103 3767.8274 0.0000 0.0000 9803.1552 -12212.8741 454.9428 -12089.9460 -12075.8238 454.0911 6739.2626 3555.1468 71194.3365 3345.4276 3328.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TCL: Step 3900, total torque applied: 3798860.38549 TCL: Step 3900, total torque applied: 3673647.20274 TIMING: 3900 CPU: 135.65, 0.0385/step Wall: 274.827, 0.0682109/step, 1.82085 hours remaining, 7372 kB of memory in use. ENERGY: 3900 2141.0132 1213.4593 225.7509 7.2101 -29218.0540 3604.1218 0.0000 0.0000 9696.9454 -12329.5533 450.0138 -12201.8900 -12206.4790 451.7104 6458.8265 3114.0275 71194.3365 3219.5057 3198.2260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TCL: Step 4000, total torque applied: 3783829.70649 TCL: Step 4000, total torque applied: 3677719.86978 TIMING: 4000 CPU: 139.29, 0.0364/step Wall: 281.684, 0.0685685/step, 1.82849 hours remaining, 7372 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 2144.3470 1204.6629 228.2583 9.2113 -29377.6118 3661.9572 0.0000 0.0000 9877.4888 -12251.6862 458.3924 -12125.5289 -12125.4526 454.7816 6889.4399 3157.8005 71194.3365 3155.2236 3128.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TCL: Step 4100, total torque applied: 3757207.01949 TCL: Step 4100, total torque applied: 3699359.65729 TIMING: 4100 CPU: 143.01, 0.0372/step Wall: 288.369, 0.0668472/step, 1.78073 hours remaining, 7372 kB of memory in use. ENERGY: 4100 2193.3643 1207.0535 223.8085 5.3207 -29379.4533 3663.3289 0.0000 0.0000 9817.2205 -12269.3569 455.5955 -12145.1565 -12137.9700 453.1983 5863.1020 2751.1383 71194.3365 3084.7570 3068.5041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TCL: Step 4200, total torque applied: 3770840.78254 TCL: Step 4200, total torque applied: 3742732.95154 TIMING: 4200 CPU: 146.91, 0.039/step Wall: 295.172, 0.0680335/step, 1.81045 hours remaining, 7372 kB of memory in use. ENERGY: 4200 2209.3092 1166.9838 241.8919 8.6802 -29256.4154 3612.9031 0.0000 0.0000 9818.9631 -12197.6839 455.6764 -12072.6722 -12067.5288 455.7004 5564.0380 3102.5725 71194.3365 2847.5472 2836.9121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TCL: Step 4300, total torque applied: 3791392.27079 TCL: Step 4300, total torque applied: 3742880.9547 TIMING: 4300 CPU: 150.66, 0.0375/step Wall: 302.183, 0.070115/step, 1.86389 hours remaining, 7460 kB of memory in use. ENERGY: 4300 2175.1878 1197.9635 237.9470 8.1582 -29216.1908 3589.2408 0.0000 0.0000 9853.8138 -12153.8796 457.2937 -12028.4334 -12025.9942 454.5806 5735.1072 3047.4576 71194.3365 3011.4637 3002.6274 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 4.05833 MAX 4.48222 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.05833 MAX 4.48222 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 4400, total torque applied: 3783697.7856 TCL: Step 4400, total torque applied: 3753392.31872 TIMING: 4400 CPU: 154.25, 0.0359/step Wall: 309.103, 0.0691969/step, 1.83756 hours remaining, 7460 kB of memory in use. ENERGY: 4400 2196.9547 1197.8486 221.9900 6.8184 -29285.7134 3694.9962 0.0000 0.0000 9900.5977 -12066.5077 459.4649 -11939.0644 -11943.6381 456.2646 6578.8709 3283.3997 71194.3365 3385.2037 3361.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TCL: Step 4500, total torque applied: 3794516.75279 TCL: Step 4500, total torque applied: 3759758.32257 TIMING: 4500 CPU: 157.85, 0.036/step Wall: 315.733, 0.0662965/step, 1.7587 hours remaining, 7460 kB of memory in use. ENERGY: 4500 2201.9133 1197.0540 239.1270 7.5412 -29158.6421 3652.8063 0.0000 0.0000 9921.9308 -11938.2694 460.4549 -11810.9902 -11815.8209 460.7442 6893.7746 3630.8418 71194.3365 3236.6986 3216.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TCL: Step 4600, total torque applied: 3814364.341 TCL: Step 4600, total torque applied: 3767231.85518 TIMING: 4600 CPU: 161.56, 0.0371/step Wall: 322.43, 0.0669717/step, 1.77475 hours remaining, 7460 kB of memory in use. ENERGY: 4600 2187.8461 1187.1632 234.1178 7.3197 -29125.5633 3622.7513 0.0000 0.0000 10024.4485 -11861.9168 465.2125 -11734.9425 -11735.2330 462.1300 6521.0033 3657.4333 71194.3365 3495.6931 3481.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TCL: Step 4700, total torque applied: 3810720.87427 TCL: Step 4700, total torque applied: 3768722.33758 TIMING: 4700 CPU: 165.11, 0.0355/step Wall: 329.152, 0.0672186/step, 1.77942 hours remaining, 7460 kB of memory in use. ENERGY: 4700 2131.2680 1229.2293 227.4783 10.0314 -29009.9083 3515.2220 0.0000 0.0000 9927.9038 -11968.7754 460.7321 -11842.7582 -11837.2192 461.3107 6488.2438 2959.0581 71194.3365 3195.4603 3181.2338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TCL: Step 4800, total torque applied: 3752420.22761 TCL: Step 4800, total torque applied: 3722069.28663 TIMING: 4800 CPU: 168.82, 0.0371/step Wall: 335.912, 0.0675986/step, 1.78761 hours remaining, 7460 kB of memory in use. ENERGY: 4800 2156.5847 1226.7801 228.9327 7.0658 -29086.0800 3576.3431 0.0000 0.0000 9925.1511 -11965.2226 460.6043 -11841.9939 -11828.5164 459.4449 7012.4744 3156.4207 71194.3365 2956.1567 2923.4376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TCL: Step 4900, total torque applied: 3745593.69848 TCL: Step 4900, total torque applied: 3728596.01718 TIMING: 4900 CPU: 172.45, 0.0363/step Wall: 342.562, 0.066508/step, 1.75692 hours remaining, 7460 kB of memory in use. ENERGY: 4900 2188.7814 1185.3372 221.4142 5.8333 -28980.7368 3578.5970 0.0000 0.0000 9813.3084 -11987.4652 455.4140 -11859.0218 -11866.1960 456.7335 6767.4907 3130.1793 71194.3365 3111.1824 3093.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TCL: Step 5000, total torque applied: 3759071.35886 TCL: Step 5000, total torque applied: 3692472.0861 TIMING: 5000 CPU: 176.09, 0.0364/step Wall: 349.174, 0.0661135/step, 1.74466 hours remaining, 7460 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 2198.5820 1212.7045 229.0003 8.6767 -28902.0131 3383.1398 0.0000 0.0000 9974.0292 -11895.8807 462.8727 -11768.3583 -11773.6956 459.6762 5587.9802 2448.1224 71194.3365 2909.4533 2885.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TCL: Step 5100, total torque applied: 3751426.23037 TCL: Step 5100, total torque applied: 3707336.22275 TIMING: 5100 CPU: 179.9, 0.0381/step Wall: 355.819, 0.0664484/step, 1.75165 hours remaining, 7460 kB of memory in use. ENERGY: 5100 2153.6670 1201.5065 227.8834 6.7843 -29180.8758 3665.3172 0.0000 0.0000 9977.5284 -11948.1890 463.0351 -11822.8837 -11817.2106 459.3262 5970.1271 3357.4127 71194.3365 3230.9009 3222.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TCL: Step 5200, total torque applied: 3679387.21751 TCL: Step 5200, total torque applied: 3733524.13156 TIMING: 5200 CPU: 183.58, 0.0368/step Wall: 362.673, 0.0685409/step, 1.80491 hours remaining, 7460 kB of memory in use. ENERGY: 5200 2172.4853 1219.1528 224.4455 5.1604 -29002.0251 3583.1774 0.0000 0.0000 9777.7124 -12019.8913 453.7620 -11893.8649 -11889.9657 457.2416 5983.3666 3109.9997 71194.3365 3220.1869 3206.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TCL: Step 5300, total torque applied: 3720843.26612 TCL: Step 5300, total torque applied: 3725494.46764 TIMING: 5300 CPU: 187.24, 0.0366/step Wall: 369.252, 0.0657925/step, 1.73071 hours remaining, 7460 kB of memory in use. ENERGY: 5300 2227.3197 1207.8552 225.1277 5.3813 -28943.9413 3504.6596 0.0000 0.0000 9902.4385 -11871.1593 459.5503 -11743.5407 -11748.5040 458.0352 6221.7835 3158.0865 71194.3365 3071.8635 3052.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TCL: Step 5400, total torque applied: 3741123.69327 TCL: Step 5400, total torque applied: 3711774.24321 TIMING: 5400 CPU: 190.92, 0.0368/step Wall: 376.013, 0.0676122/step, 1.7767 hours remaining, 7460 kB of memory in use. ENERGY: 5400 2208.6319 1210.3371 231.6148 7.2232 -28883.5759 3472.4671 0.0000 0.0000 9765.0869 -11988.2150 453.1761 -11859.3752 -11865.9572 462.0724 6263.2277 3192.0150 71194.3365 3143.6882 3122.7886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TCL: Step 5500, total torque applied: 3703970.49516 TCL: Step 5500, total torque applied: 3725155.71635 TIMING: 5500 CPU: 194.6, 0.0368/step Wall: 382.734, 0.0672033/step, 1.76409 hours remaining, 7460 kB of memory in use. ENERGY: 5500 2208.8610 1172.8640 237.6504 8.1244 -29210.6705 3628.0321 0.0000 0.0000 9885.7526 -12069.3860 458.7760 -11942.9202 -11940.9247 457.5362 6176.4952 3296.2692 71194.3365 2913.4861 2899.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TCL: Step 5600, total torque applied: 3724174.28737 TCL: Step 5600, total torque applied: 3702322.63006 TIMING: 5600 CPU: 198.22, 0.0362/step Wall: 389.452, 0.0671876/step, 1.76181 hours remaining, 7460 kB of memory in use. ENERGY: 5600 2182.8366 1272.7165 231.0941 7.3515 -29192.4789 3625.4594 0.0000 0.0000 9786.5926 -12086.4283 454.1742 -11957.0884 -11965.5806 457.4075 6518.0340 3342.6617 71194.3365 3279.7464 3257.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TCL: Step 5700, total torque applied: 3710918.70739 TCL: Step 5700, total torque applied: 3692641.73313 TIMING: 5700 CPU: 201.93, 0.0371/step Wall: 396.176, 0.0672327/step, 1.76112 hours remaining, 7460 kB of memory in use. ENERGY: 5700 2169.0841 1238.1495 233.3990 7.6095 -29090.4549 3625.3892 0.0000 0.0000 9873.0777 -11943.7460 458.1877 -11812.5200 -11827.5327 460.0309 7424.7097 3491.2507 71194.3365 3422.2918 3401.1500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TCL: Step 5800, total torque applied: 3715947.04523 TCL: Step 5800, total torque applied: 3736488.31217 TIMING: 5800 CPU: 205.64, 0.0371/step Wall: 402.779, 0.0660387/step, 1.72801 hours remaining, 7460 kB of memory in use. ENERGY: 5800 2125.3294 1214.1510 225.9879 7.6248 -29053.0128 3623.1901 0.0000 0.0000 9953.7660 -11902.9636 461.9323 -11778.7350 -11767.0350 459.7911 7466.9158 3399.9028 71194.3365 3360.3589 3324.1303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TCL: Step 5900, total torque applied: 3708560.22834 TCL: Step 5900, total torque applied: 3714014.48933 TIMING: 5900 CPU: 209.21, 0.0357/step Wall: 409.565, 0.06786/step, 1.77378 hours remaining, 7460 kB of memory in use. ENERGY: 5900 2207.3261 1223.1479 244.4187 7.1214 -29187.8338 3670.8299 0.0000 0.0000 9915.0766 -11919.9132 460.1368 -11784.8270 -11812.0525 459.5452 7089.9845 3897.5704 71194.3365 3556.7395 3535.4559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TCL: Step 6000, total torque applied: 3722331.85971 TCL: Step 6000, total torque applied: 3724785.19542 TIMING: 6000 CPU: 212.88, 0.0367/step Wall: 416.222, 0.0665648/step, 1.73808 hours remaining, 7460 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 2244.0554 1218.8019 229.0565 7.2685 -29132.4621 3539.6713 0.0000 0.0000 9943.6444 -11949.9642 461.4626 -11825.3281 -11812.7951 460.3192 5090.7204 2801.4177 71194.3365 3320.9577 3318.6271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Step 6100, total torque applied: 3704403.35466 TCL: Step 6100, total torque applied: 3695147.4342 TIMING: 6100 CPU: 216.52, 0.0364/step Wall: 422.889, 0.0666688/step, 1.73894 hours remaining, 7460 kB of memory in use. ENERGY: 6100 2188.4986 1242.4650 231.9664 8.8854 -29192.2341 3643.4735 0.0000 0.0000 10004.5425 -11872.4026 464.2887 -11749.1049 -11734.2447 459.8668 5625.8783 3540.3617 71194.3365 3225.4675 3215.9987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TCL: Step 6200, total torque applied: 3651453.12481 TCL: Step 6200, total torque applied: 3717908.9199 TIMING: 6200 CPU: 220.08, 0.0356/step Wall: 429.626, 0.0673669/step, 1.75528 hours remaining, 7460 kB of memory in use. ENERGY: 6200 2189.0882 1224.3337 229.5751 8.0748 -29094.8965 3595.2761 0.0000 0.0000 9852.6425 -11995.9060 457.2394 -11869.0672 -11866.0698 463.9611 6459.6017 3215.7747 71194.3365 3488.7005 3475.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TCL: Step 6300, total torque applied: 3718525.51064 TCL: Step 6300, total torque applied: 3652133.7148 TIMING: 6300 CPU: 223.73, 0.0365/step Wall: 436.413, 0.067879/step, 1.76674 hours remaining, 7460 kB of memory in use. ENERGY: 6300 2152.6622 1187.6448 229.4891 6.1172 -28848.0120 3437.3878 0.0000 0.0000 9913.0135 -11921.6974 460.0411 -11792.4264 -11802.2907 460.3739 7270.8263 2928.2460 71194.3365 2987.5118 2951.8148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TCL: Step 6400, total torque applied: 3697153.27238 TCL: Step 6400, total torque applied: 3726338.05754 TIMING: 6400 CPU: 227.39, 0.0366/step Wall: 443.075, 0.0666205/step, 1.73213 hours remaining, 7460 kB of memory in use. ENERGY: 6400 2155.5239 1221.8318 228.9928 7.0830 -28951.3288 3507.8439 0.0000 0.0000 9926.4949 -11903.5585 460.6667 -11774.2643 -11782.9666 459.0322 6442.9531 2993.5864 71194.3365 3037.2884 3007.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TCL: Step 6500, total torque applied: 3675247.51491 TCL: Step 6500, total torque applied: 3727263.46919 TIMING: 6500 CPU: 231.08, 0.0369/step Wall: 449.693, 0.0661792/step, 1.71882 hours remaining, 7460 kB of memory in use. ENERGY: 6500 2119.0667 1201.1753 231.0643 6.8620 -28972.2784 3510.1122 0.0000 0.0000 9869.7049 -12034.2930 458.0312 -11910.0156 -11898.8833 456.3221 6290.5945 2919.0506 71194.3365 3008.8386 2995.0121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TCL: Step 6600, total torque applied: 3687415.34625 TCL: Step 6600, total torque applied: 3760487.9167 TIMING: 6600 CPU: 234.67, 0.0359/step Wall: 456.288, 0.0659449/step, 1.7109 hours remaining, 7460 kB of memory in use. ENERGY: 6600 2170.8047 1272.6423 228.1180 4.6176 -29181.9261 3506.4328 0.0000 0.0000 9978.4917 -12020.8189 463.0798 -11893.0165 -11896.2187 457.0660 6303.4866 2733.3354 71194.3365 2912.6007 2886.3857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TCL: Step 6700, total torque applied: 3672677.54672 TCL: Step 6700, total torque applied: 3762268.48057 TIMING: 6700 CPU: 238.37, 0.037/step Wall: 462.964, 0.0667621/step, 1.73025 hours remaining, 7460 kB of memory in use. ENERGY: 6700 2148.6392 1275.3616 234.1613 8.5140 -29139.1966 3541.7010 0.0000 0.0000 10017.7138 -11913.1058 464.9000 -11786.4761 -11784.8155 463.0069 6106.1596 2817.0714 71194.3365 2961.8784 2940.2335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TCL: Step 6800, total torque applied: 3682709.46718 TCL: Step 6800, total torque applied: 3761606.9261 TIMING: 6800 CPU: 242, 0.0363/step Wall: 469.584, 0.0662002/step, 1.71385 hours remaining, 7460 kB of memory in use. ENERGY: 6800 2190.1565 1230.0008 226.9586 8.0606 -29107.6466 3565.9854 0.0000 0.0000 9986.4521 -11900.0327 463.4492 -11774.7168 -11769.2108 460.1292 5827.1619 3296.6751 71194.3365 2965.8080 2953.9437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TCL: Step 6900, total torque applied: 3769228.37199 TCL: Step 6900, total torque applied: 3730810.42387 TIMING: 6900 CPU: 245.61, 0.0361/step Wall: 476.151, 0.0656688/step, 1.69827 hours remaining, 7460 kB of memory in use. ENERGY: 6900 2230.8956 1237.3501 231.4788 8.0523 -29083.8316 3640.1738 0.0000 0.0000 9869.7126 -11866.1684 458.0316 -11737.8725 -11742.2669 463.4815 5928.3394 3364.9474 71194.3365 3480.3930 3476.8126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TCL: Step 7000, total torque applied: 3718012.34866 TCL: Step 7000, total torque applied: 3736757.12831 TIMING: 7000 CPU: 249.16, 0.0355/step Wall: 482.782, 0.066308/step, 1.71296 hours remaining, 7460 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 2157.6266 1233.6512 235.3280 5.1173 -29351.4215 3791.9477 0.0000 0.0000 9952.7162 -11975.0345 461.8836 -11850.1822 -11840.6669 462.4056 7376.3572 3933.4126 71194.3365 3559.6873 3539.8236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TCL: Step 7100, total torque applied: 3690309.31075 TCL: Step 7100, total torque applied: 3739253.53835 TIMING: 7100 CPU: 252.65, 0.0349/step Wall: 489.327, 0.0654532/step, 1.68906 hours remaining, 7460 kB of memory in use. ENERGY: 7100 2158.8558 1184.6807 232.2090 6.8944 -29187.8762 3647.5085 0.0000 0.0000 9884.3267 -12073.4010 458.7098 -11940.0809 -11962.0217 462.2631 7035.6383 3260.7535 71194.3365 3459.1141 3440.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TCL: Step 7200, total torque applied: 3733030.57493 TCL: Step 7200, total torque applied: 3703868.27708 TIMING: 7200 CPU: 256.24, 0.0359/step Wall: 495.887, 0.0656026/step, 1.69109 hours remaining, 7460 kB of memory in use. ENERGY: 7200 2189.2009 1217.3941 237.5910 5.4392 -29077.5981 3694.2621 0.0000 0.0000 9792.0740 -11941.6367 454.4285 -11810.9760 -11823.2546 459.9299 7966.6289 3680.0092 71194.3365 3179.3401 3149.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TCL: Step 7300, total torque applied: 3702190.47638 TCL: Step 7300, total torque applied: 3712504.27438 TIMING: 7300 CPU: 259.91, 0.0367/step Wall: 502.506, 0.0661886/step, 1.70436 hours remaining, 7460 kB of memory in use. ENERGY: 7300 2128.0078 1234.7987 234.4736 7.1763 -29181.5637 3711.0166 0.0000 0.0000 9757.5380 -12108.5527 452.8258 -11981.5299 -11981.3267 454.1376 6814.5096 3498.3065 71194.3365 3414.1808 3402.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TCL: Step 7400, total torque applied: 3722869.90771 TCL: Step 7400, total torque applied: 3670381.82127 TIMING: 7400 CPU: 263.48, 0.0357/step Wall: 509.236, 0.0672971/step, 1.73103 hours remaining, 7460 kB of memory in use. ENERGY: 7400 2239.6386 1196.7136 242.6415 6.4034 -29250.2043 3644.7302 0.0000 0.0000 9926.7826 -11993.2943 460.6801 -11863.8946 -11873.1624 457.2974 6124.7450 3184.7348 71194.3365 3242.9684 3234.0695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TCL: Step 7500, total torque applied: 3695957.15558 TCL: Step 7500, total torque applied: 3688672.11792 TIMING: 7500 CPU: 267.1, 0.0362/step Wall: 515.825, 0.0658949/step, 1.69313 hours remaining, 7460 kB of memory in use. ENERGY: 7500 2223.8203 1169.0788 233.2131 9.1502 -29248.6237 3658.2274 0.0000 0.0000 9854.9625 -12100.1714 457.3471 -11971.5248 -11975.2585 460.9361 5958.5374 3028.6271 71194.3365 3222.2770 3198.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Step 7600, total torque applied: 3691086.04125 TCL: Step 7600, total torque applied: 3723854.43369 TIMING: 7600 CPU: 270.79, 0.0369/step Wall: 522.45, 0.0662433/step, 1.70025 hours remaining, 7460 kB of memory in use. ENERGY: 7600 2170.9924 1169.7501 233.3266 6.6943 -29257.7371 3702.2955 0.0000 0.0000 9959.3977 -12015.2804 462.1937 -11886.3054 -11892.2849 461.5187 6999.3679 3712.0883 71194.3365 3429.6453 3412.7261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TCL: Step 7700, total torque applied: 3743050.67441 TCL: Step 7700, total torque applied: 3696471.76259 TIMING: 7700 CPU: 274.41, 0.0362/step Wall: 529.083, 0.0663298/step, 1.70062 hours remaining, 7460 kB of memory in use. ENERGY: 7700 2207.9356 1203.5372 230.6425 6.3772 -29162.1075 3530.3836 0.0000 0.0000 9825.7465 -12157.4847 455.9912 -12028.6700 -12036.1928 457.2957 6206.7670 2693.1066 71194.3365 3239.9167 3211.8204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TCL: Step 7800, total torque applied: 3737868.0598 TCL: Step 7800, total torque applied: 3679102.65013 TIMING: 7800 CPU: 278.05, 0.0364/step Wall: 535.733, 0.0665015/step, 1.70318 hours remaining, 7460 kB of memory in use. ENERGY: 7800 2159.9935 1268.5897 230.5897 8.5171 -29222.6343 3650.1763 0.0000 0.0000 9873.0581 -12031.7099 458.1868 -11905.5742 -11902.6431 459.3031 6639.0037 3290.1128 71194.3365 3272.7115 3258.9830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TCL: Step 7900, total torque applied: 3745192.22337 TCL: Step 7900, total torque applied: 3668799.29087 TIMING: 7900 CPU: 281.73, 0.0368/step Wall: 542.318, 0.0658542/step, 1.68477 hours remaining, 7460 kB of memory in use. ENERGY: 7900 2115.1029 1213.2817 227.6465 4.2366 -29089.6491 3705.7571 0.0000 0.0000 9885.4232 -11938.2011 458.7607 -11811.8713 -11810.7720 458.6062 7598.2667 3941.7483 71194.3365 3539.5799 3518.1884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TCL: Step 8000, total torque applied: 3656085.55445 TCL: Step 8000, total torque applied: 3721918.71269 TIMING: 8000 CPU: 285.37, 0.0364/step Wall: 548.906, 0.0658774/step, 1.68353 hours remaining, 7460 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 2220.0718 1175.0910 232.0387 7.3143 -29147.4072 3629.7866 0.0000 0.0000 9840.4068 -12042.6980 456.6715 -11914.6337 -11919.0021 458.2696 7019.5975 3384.5955 71194.3365 3481.8976 3450.9383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TCL: Step 8100, total torque applied: 3709137.37576 TCL: Step 8100, total torque applied: 3660175.9112 TIMING: 8100 CPU: 288.93, 0.0356/step Wall: 555.556, 0.0665023/step, 1.69766 hours remaining, 7460 kB of memory in use. ENERGY: 8100 2205.6216 1243.9155 236.0660 7.4503 -29361.8452 3658.5424 0.0000 0.0000 10099.3985 -11910.8508 468.6908 -11786.3685 -11774.5996 461.4578 6233.5612 3165.7448 71194.3365 3517.9386 3497.5138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TCL: Step 8200, total torque applied: 3710246.31906 TCL: Step 8200, total torque applied: 3706708.63198 TIMING: 8200 CPU: 292.56, 0.0363/step Wall: 562.287, 0.067308/step, 1.71635 hours remaining, 7460 kB of memory in use. ENERGY: 8200 2192.8104 1207.5290 233.8563 7.5118 -29225.5131 3582.8753 0.0000 0.0000 10055.3880 -11945.5423 466.6484 -11822.5018 -11804.0530 464.4087 5470.5538 2947.5654 71194.3365 3560.9387 3547.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TCL: Step 8300, total torque applied: 3706883.4537 TCL: Step 8300, total torque applied: 3737689.58723 TIMING: 8300 CPU: 296.14, 0.0358/step Wall: 569.202, 0.0691457/step, 1.76129 hours remaining, 7460 kB of memory in use. ENERGY: 8300 2161.9092 1226.3634 223.9216 5.5851 -29149.9845 3636.2900 0.0000 0.0000 9947.1835 -11948.7317 461.6268 -11816.9450 -11832.8844 461.3596 6938.8108 3606.4007 71194.3365 3185.1749 3164.6030 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 4.06915 MAX 4.51628 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.06915 MAX 4.51628 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 8400, total torque applied: 3729448.08484 TCL: Step 8400, total torque applied: 3733938.07141 TIMING: 8400 CPU: 299.8, 0.0366/step Wall: 576.091, 0.0688977/step, 1.75306 hours remaining, 7572 kB of memory in use. ENERGY: 8400 2111.9258 1208.0192 231.4200 6.4365 -29073.2142 3585.8823 0.0000 0.0000 9876.4744 -12053.0560 458.3454 -11920.3142 -11941.3934 458.3322 7974.8780 3072.7909 71194.3365 3107.3715 3070.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TCL: Step 8500, total torque applied: 3712964.37892 TCL: Step 8500, total torque applied: 3753060.71768 TIMING: 8500 CPU: 303.38, 0.0358/step Wall: 582.952, 0.0686034/step, 1.74367 hours remaining, 7572 kB of memory in use. ENERGY: 8500 2078.0529 1183.8003 222.1094 5.2758 -29098.3853 3601.3089 0.0000 0.0000 9882.6271 -12125.2111 458.6309 -11996.6282 -11999.1176 457.1925 7826.6220 3117.3887 71194.3365 3012.5988 2977.6379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Step 8600, total torque applied: 3768577.56768 TCL: Step 8600, total torque applied: 3702321.00004 TIMING: 8600 CPU: 307.04, 0.0366/step Wall: 589.585, 0.0663313/step, 1.68408 hours remaining, 7572 kB of memory in use. ENERGY: 8600 2177.5450 1192.8485 229.9881 6.8696 -29203.4271 3619.8092 0.0000 0.0000 9797.5733 -12178.7934 454.6837 -12048.7339 -12054.6434 458.8987 6958.2697 3064.4692 71194.3365 3166.3790 3128.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TCL: Step 8700, total torque applied: 3720565.31756 TCL: Step 8700, total torque applied: 3695548.98648 TIMING: 8700 CPU: 310.64, 0.036/step Wall: 596.343, 0.0675781/step, 1.71385 hours remaining, 7572 kB of memory in use. ENERGY: 8700 2258.1912 1195.1997 230.3771 10.8619 -29289.9419 3669.7439 0.0000 0.0000 9890.1708 -12035.3973 458.9810 -11910.1531 -11902.8986 456.4721 5546.0779 3228.2950 71194.3365 3055.0841 3042.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TCL: Step 8800, total torque applied: 3735217.97759 TCL: Step 8800, total torque applied: 3690185.86308 TIMING: 8800 CPU: 314.31, 0.0367/step Wall: 603.126, 0.067834/step, 1.71846 hours remaining, 7572 kB of memory in use. ENERGY: 8800 2239.7911 1210.5961 224.4841 6.5727 -29300.5960 3680.4158 0.0000 0.0000 9952.4554 -11986.2807 461.8715 -11861.1464 -11848.7920 461.5362 5720.8438 3344.8114 71194.3365 3677.1608 3657.2065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TCL: Step 8900, total torque applied: 3689582.26553 TCL: Step 8900, total torque applied: 3713602.59071 TIMING: 8900 CPU: 318.06, 0.0375/step Wall: 609.865, 0.0673928/step, 1.70541 hours remaining, 7572 kB of memory in use. ENERGY: 8900 2268.2935 1262.3044 236.4330 8.5429 -29117.5836 3557.0578 0.0000 0.0000 9762.1604 -12022.7916 453.0403 -11897.2681 -11888.6576 460.3719 5441.0740 3002.8642 71194.3365 3356.0965 3339.2117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TCL: Step 9000, total torque applied: 3701841.28258 TCL: Step 9000, total torque applied: 3715479.93824 TIMING: 9000 CPU: 321.63, 0.0357/step Wall: 616.52, 0.0665457/step, 1.68213 hours remaining, 7572 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 2154.6224 1215.4729 223.4801 6.0351 -28985.9652 3447.8301 0.0000 0.0000 9922.9865 -12015.5379 460.5039 -11887.2150 -11890.0293 459.5237 6264.3295 2668.3212 71194.3365 3018.2246 2989.9013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Step 9100, total torque applied: 3732559.65251 TCL: Step 9100, total torque applied: 3670752.26581 TIMING: 9100 CPU: 325.34, 0.0371/step Wall: 623.139, 0.066193/step, 1.67137 hours remaining, 7572 kB of memory in use. ENERGY: 9100 2150.7990 1171.4838 229.5519 7.3421 -28940.9845 3527.3497 0.0000 0.0000 9850.9019 -12003.5560 457.1586 -11873.9582 -11882.4218 456.9889 8063.0982 3287.1418 71194.3365 2799.8822 2754.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TCL: Step 9200, total torque applied: 3730159.20846 TCL: Step 9200, total torque applied: 3698361.94784 TIMING: 9200 CPU: 328.98, 0.0364/step Wall: 629.867, 0.0672783/step, 1.69691 hours remaining, 7572 kB of memory in use. ENERGY: 9200 2156.2813 1210.5672 232.3235 8.7525 -29263.2351 3705.9130 0.0000 0.0000 9994.0737 -11955.3239 463.8029 -11824.4585 -11834.2027 460.6061 7296.3743 3368.3872 71194.3365 3261.4521 3221.9711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TCL: Step 9300, total torque applied: 3791254.92394 TCL: Step 9300, total torque applied: 3687747.61267 TIMING: 9300 CPU: 332.73, 0.0375/step Wall: 636.527, 0.0665959/step, 1.67785 hours remaining, 7572 kB of memory in use. ENERGY: 9300 2272.9472 1217.4271 232.5955 9.0093 -29059.2017 3590.5175 0.0000 0.0000 9975.6730 -11761.0322 462.9490 -11631.4899 -11636.1985 464.8667 5386.6431 3059.6803 71194.3365 3276.2225 3260.8690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TCL: Step 9400, total torque applied: 3781615.00213 TCL: Step 9400, total torque applied: 3666585.15563 TIMING: 9400 CPU: 336.45, 0.0372/step Wall: 643.163, 0.066359/step, 1.67003 hours remaining, 7572 kB of memory in use. ENERGY: 9400 2323.9913 1182.1287 234.3728 6.5975 -29072.4664 3448.9546 0.0000 0.0000 9979.5977 -11896.8238 463.1311 -11769.5597 -11765.4543 463.6196 4429.2389 2399.5693 71194.3365 2803.8281 2797.5177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TCL: Step 9500, total torque applied: 3727022.98979 TCL: Step 9500, total torque applied: 3646410.3796 TIMING: 9500 CPU: 340.19, 0.0374/step Wall: 649.796, 0.066335/step, 1.66759 hours remaining, 7572 kB of memory in use. ENERGY: 9500 2237.2896 1190.0435 225.7747 5.7457 -29202.9508 3605.8232 0.0000 0.0000 10024.3512 -11913.9228 465.2080 -11790.3382 -11770.5376 460.7171 6225.3890 3169.4457 71194.3365 2952.7997 2932.8598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Step 9600, total torque applied: 3694489.53379 TCL: Step 9600, total torque applied: 3693973.73963 TIMING: 9600 CPU: 343.8, 0.0361/step Wall: 656.492, 0.066956/step, 1.68134 hours remaining, 7572 kB of memory in use. ENERGY: 9600 2273.3439 1243.3909 229.0661 9.7038 -29058.0581 3561.9116 0.0000 0.0000 9833.1229 -11907.5189 456.3335 -11779.5258 -11777.1000 460.0227 6131.8079 3245.5081 71194.3365 2963.6337 2943.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TCL: Step 9700, total torque applied: 3707890.74272 TCL: Step 9700, total torque applied: 3674131.66928 TIMING: 9700 CPU: 347.36, 0.0356/step Wall: 663.213, 0.0672084/step, 1.68581 hours remaining, 7572 kB of memory in use. ENERGY: 9700 2206.0359 1223.6365 222.6531 5.5714 -28964.0365 3441.4481 0.0000 0.0000 9934.2074 -11930.4843 461.0246 -11802.4763 -11799.3765 458.2901 6124.6474 2965.6534 71194.3365 3133.0013 3103.4545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TCL: Step 9800, total torque applied: 3688593.45117 TCL: Step 9800, total torque applied: 3663595.07204 TIMING: 9800 CPU: 351.03, 0.0367/step Wall: 669.889, 0.0667612/step, 1.67274 hours remaining, 7572 kB of memory in use. ENERGY: 9800 2202.6130 1188.5549 222.4113 6.3063 -29311.6904 3763.4010 0.0000 0.0000 9880.5420 -12047.8620 458.5341 -11920.9331 -11912.6311 459.5785 6680.7419 3534.9615 71194.3365 3315.6841 3294.8429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TCL: Step 9900, total torque applied: 3684943.06172 TCL: Step 9900, total torque applied: 3663537.58119 TIMING: 9900 CPU: 354.65, 0.0362/step Wall: 676.537, 0.0664814/step, 1.66388 hours remaining, 7572 kB of memory in use. ENERGY: 9900 2233.7281 1196.3782 217.8025 5.1174 -29316.8128 3651.3841 0.0000 0.0000 9773.6209 -12238.7817 453.5722 -12110.9240 -12105.5750 454.8666 6211.8896 3121.8420 71194.3365 3392.3710 3378.7627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TCL: Step 10000, total torque applied: 3680378.34296 TCL: Step 10000, total torque applied: 3701471.605 TIMING: 10000 CPU: 358.3, 0.0365/step Wall: 683.358, 0.0682155/step, 1.70539 hours remaining, 7572 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 2216.2271 1172.8538 227.0468 7.4212 -29111.2617 3555.0166 0.0000 0.0000 9910.6319 -12022.0642 459.9305 -11893.5803 -11894.5884 453.7914 5764.9216 2806.5527 71194.3365 3165.3560 3142.6808 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, total torque applied: 3655202.64102 TCL: Step 10100, total torque applied: 3702430.60657 TIMING: 10100 CPU: 361.87, 0.0357/step Wall: 690.042, 0.0668352/step, 1.66902 hours remaining, 7572 kB of memory in use. ENERGY: 10100 2244.5219 1188.4552 234.5598 7.2356 -29150.6487 3606.5621 0.0000 0.0000 9867.7232 -12001.5908 457.9392 -11871.2015 -11879.8096 458.2637 6592.5429 3158.3971 71194.3365 3018.1988 2991.0630 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, total torque applied: 3682113.5818 TCL: Step 10200, total torque applied: 3719107.56629 TIMING: 10200 CPU: 365.49, 0.0362/step Wall: 696.653, 0.0661095/step, 1.64906 hours remaining, 7572 kB of memory in use. ENERGY: 10200 2229.1955 1222.0668 226.6435 5.7930 -28951.6588 3504.5744 0.0000 0.0000 9906.8850 -11856.5005 459.7567 -11726.9106 -11736.5541 460.4608 6721.4977 2923.1011 71194.3365 2979.3208 2951.4584 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, total torque applied: 3697836.89461 TCL: Step 10300, total torque applied: 3708039.07794 TIMING: 10300 CPU: 369.2, 0.0371/step Wall: 703.5, 0.0684741/step, 1.70615 hours remaining, 7572 kB of memory in use. ENERGY: 10300 2216.2917 1203.7996 232.4980 7.0842 -29103.0594 3590.7040 0.0000 0.0000 9882.0924 -11970.5896 458.6061 -11839.5240 -11852.3744 459.0920 6822.8217 3107.8400 71194.3365 3145.3058 3113.7959 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, total torque applied: 3708716.67202 TCL: Step 10400, total torque applied: 3688718.13971 TIMING: 10400 CPU: 372.74, 0.0354/step Wall: 710.234, 0.0673361/step, 1.67592 hours remaining, 7572 kB of memory in use. ENERGY: 10400 2258.8926 1247.3769 222.0004 7.8629 -29202.8621 3601.3949 0.0000 0.0000 9923.8354 -11941.4991 460.5433 -11815.4222 -11808.1224 460.3429 6186.7319 3065.4563 71194.3365 3215.8280 3196.1106 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, total torque applied: 3700630.3252 TCL: Step 10500, total torque applied: 3693869.88915 TIMING: 10500 CPU: 376.55, 0.0381/step Wall: 717.096, 0.0686203/step, 1.70598 hours remaining, 7572 kB of memory in use. ENERGY: 10500 2214.3728 1243.6999 230.6286 8.3828 -29261.5140 3657.8645 0.0000 0.0000 9984.0981 -11922.4672 463.3399 -11796.4311 -11787.3396 459.7651 6436.6473 3445.2855 71194.3365 3130.6606 3114.1889 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, total torque applied: 3720248.63503 TCL: Step 10600, total torque applied: 3708824.8201 TIMING: 10600 CPU: 380.24, 0.0369/step Wall: 723.857, 0.0676134/step, 1.67907 hours remaining, 7572 kB of memory in use. ENERGY: 10600 2168.5929 1232.1347 231.4600 7.2846 -29151.3955 3571.9139 0.0000 0.0000 10043.7941 -11896.2152 466.1103 -11773.2144 -11751.4544 461.8880 6453.3669 3261.6961 71194.3365 3593.8109 3568.2831 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, total torque applied: 3737463.52351 TCL: Step 10700, total torque applied: 3669676.84657 TIMING: 10700 CPU: 383.95, 0.0371/step Wall: 730.617, 0.0676028/step, 1.67692 hours remaining, 7572 kB of memory in use. ENERGY: 10700 2214.0881 1227.8416 224.3424 8.8283 -29065.7322 3641.1376 0.0000 0.0000 9884.6161 -11864.8782 458.7232 -11737.4667 -11735.6310 460.3229 6111.9038 3449.3149 71194.3365 3222.0899 3204.4980 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, total torque applied: 3725004.51227 TCL: Step 10800, total torque applied: 3658114.33923 TIMING: 10800 CPU: 387.67, 0.0372/step Wall: 737.309, 0.0669164/step, 1.65804 hours remaining, 7572 kB of memory in use. ENERGY: 10800 2211.3326 1188.6511 210.1576 6.4110 -29055.7456 3497.7140 0.0000 0.0000 9934.3347 -12007.1445 461.0305 -11883.0229 -11865.4680 460.0116 4600.4067 2325.7415 71194.3365 3376.5300 3371.8623 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, total torque applied: 3677937.42633 TCL: Step 10900, total torque applied: 3705065.45243 TIMING: 10900 CPU: 391.3, 0.0363/step Wall: 743.907, 0.0659768/step, 1.63293 hours remaining, 7572 kB of memory in use. ENERGY: 10900 2227.9594 1261.5389 218.5471 11.4517 -29071.5784 3559.3530 0.0000 0.0000 9862.5015 -11930.2268 457.6969 -11800.1753 -11808.2154 455.3583 6505.2760 3445.0338 71194.3365 3171.6650 3149.4225 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, total torque applied: 3646309.95473 TCL: Step 11000, total torque applied: 3719043.29514 TIMING: 11000 CPU: 394.99, 0.0369/step Wall: 750.581, 0.0667442/step, 1.65007 hours remaining, 7572 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 2226.3138 1252.2102 221.6494 11.2919 -28997.1066 3505.6428 0.0000 0.0000 9944.5147 -11835.4839 461.5030 -11708.7540 -11703.6922 457.2880 6030.1637 2838.2752 71194.3365 3147.1175 3116.1399 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, total torque applied: 3678738.55849 TCL: Step 11100, total torque applied: 3662455.40778 TIMING: 11100 CPU: 398.56, 0.0357/step Wall: 757.167, 0.0658617/step, 1.62642 hours remaining, 7572 kB of memory in use. ENERGY: 11100 2138.6485 1216.4704 230.9721 10.3152 -28785.0999 3402.7080 0.0000 0.0000 10032.0477 -11753.9380 465.5652 -11625.7507 -11625.9154 462.4004 5807.6959 2895.1458 71194.3365 3135.9893 3121.6926 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, total torque applied: 3693185.93322 TCL: Step 11200, total torque applied: 3640059.60427 TIMING: 11200 CPU: 402.21, 0.0365/step Wall: 763.756, 0.0658869/step, 1.62521 hours remaining, 7572 kB of memory in use. ENERGY: 11200 2238.2609 1209.5768 224.8129 7.4574 -28979.3254 3563.9118 0.0000 0.0000 9901.9284 -11833.3771 459.5266 -11700.8913 -11720.2278 461.2495 6298.6970 3336.8461 71194.3365 3035.2416 3010.4463 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, total torque applied: 3688295.88001 TCL: Step 11300, total torque applied: 3664231.78185 TIMING: 11300 CPU: 405.81, 0.036/step Wall: 770.396, 0.0664013/step, 1.63605 hours remaining, 7572 kB of memory in use. ENERGY: 11300 2178.4745 1263.7506 216.3495 7.4923 -29099.9106 3718.9102 0.0000 0.0000 9815.5366 -11899.3969 455.5174 -11770.9306 -11771.9243 454.4392 7248.9106 3576.0107 71194.3365 3699.6962 3675.3327 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, total torque applied: 3648994.06682 TCL: Step 11400, total torque applied: 3681656.36309 TIMING: 11400 CPU: 409.47, 0.0366/step Wall: 777, 0.0660401/step, 1.62532 hours remaining, 7572 kB of memory in use. ENERGY: 11400 2198.7204 1223.2322 214.4291 8.0226 -28856.5407 3540.0870 0.0000 0.0000 9857.6018 -11814.4477 457.4695 -11684.6806 -11692.9795 457.7979 6793.6889 3139.4545 71194.3365 3503.4711 3469.3798 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, total torque applied: 3675459.81215 TCL: Step 11500, total torque applied: 3682637.7149 TIMING: 11500 CPU: 413.11, 0.0364/step Wall: 783.89, 0.068896/step, 1.69369 hours remaining, 7572 kB of memory in use. ENERGY: 11500 2161.8502 1227.6555 219.8059 7.2360 -28742.0859 3437.4661 0.0000 0.0000 9814.3442 -11873.7280 455.4620 -11748.4747 -11738.5724 456.6965 6552.4465 2863.8824 71194.3365 3042.0073 3020.1009 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, total torque applied: 3654640.6483 TCL: Step 11600, total torque applied: 3653815.68652 TIMING: 11600 CPU: 416.81, 0.037/step Wall: 790.623, 0.0673342/step, 1.65343 hours remaining, 7572 kB of memory in use. ENERGY: 11600 2196.3183 1239.9244 221.9027 5.8595 -28751.8077 3500.5234 0.0000 0.0000 9862.4635 -11724.8159 457.6952 -11595.6491 -11601.3384 458.9049 6772.4717 3065.7182 71194.3365 2966.5188 2932.1508 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, total torque applied: 3646815.26431 TCL: Step 11700, total torque applied: 3672005.67832 TIMING: 11700 CPU: 420.41, 0.036/step Wall: 797.435, 0.0681168/step, 1.67075 hours remaining, 7572 kB of memory in use. ENERGY: 11700 2241.6362 1224.4288 213.2825 6.4767 -29056.6065 3630.6517 0.0000 0.0000 9891.0859 -11849.0448 459.0235 -11719.1462 -11725.6610 460.7760 5695.5750 3463.0498 71194.3365 3203.7928 3187.7883 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, total torque applied: 3655901.36001 TCL: Step 11800, total torque applied: 3688489.93094 TIMING: 11800 CPU: 423.97, 0.0356/step Wall: 804.454, 0.0701912/step, 1.71968 hours remaining, 7572 kB of memory in use. ENERGY: 11800 2283.7562 1238.3259 218.6876 7.5649 -28931.6403 3543.3134 0.0000 0.0000 9711.2687 -11928.7235 450.6785 -11799.6014 -11805.7411 456.5872 4750.6328 3095.0495 71194.3365 3241.8601 3239.7664 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, total torque applied: 3688783.48533 TCL: Step 11900, total torque applied: 3678591.70396 TIMING: 11900 CPU: 427.55, 0.0358/step Wall: 811.156, 0.0670227/step, 1.64019 hours remaining, 7572 kB of memory in use. ENERGY: 11900 2272.5456 1242.9275 219.7909 5.1470 -29080.4155 3559.5925 0.0000 0.0000 9892.2394 -11888.1726 459.0770 -11761.6536 -11757.5744 457.9762 5868.7232 3085.1261 71194.3365 3161.5756 3147.6736 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, total torque applied: 3725272.44471 TCL: Step 12000, total torque applied: 3635771.94434 TIMING: 12000 CPU: 431.23, 0.0368/step Wall: 817.788, 0.0663205/step, 1.62117 hours remaining, 7572 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 2200.3884 1214.2623 220.3292 8.0907 -29020.0294 3536.6438 0.0000 0.0000 9888.1571 -11952.1578 458.8875 -11828.1563 -11816.7608 457.6262 6512.1699 3097.4667 71194.3365 3109.3400 3064.8754 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, total torque applied: 3718758.37715 TCL: Step 12100, total torque applied: 3655223.3864 TIMING: 12100 CPU: 434.87, 0.0364/step Wall: 824.607, 0.068187/step, 1.6649 hours remaining, 7572 kB of memory in use. ENERGY: 12100 2172.9554 1243.0260 225.4761 10.1952 -29077.3783 3609.0511 0.0000 0.0000 9781.5648 -12035.1096 453.9408 -11908.1548 -11906.0935 455.3402 6620.0591 3149.3276 71194.3365 3167.3043 3136.5038 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, total torque applied: 3741581.49655 TCL: Step 12200, total torque applied: 3682763.25523 TIMING: 12200 CPU: 438.54, 0.0367/step Wall: 831.399, 0.0679156/step, 1.65639 hours remaining, 7572 kB of memory in use. ENERGY: 12200 2210.6206 1252.6314 222.7308 8.4007 -29062.1216 3535.9030 0.0000 0.0000 9890.5791 -11941.2559 458.9999 -11815.3175 -11806.5948 454.9351 6387.5297 3036.5623 71194.3365 2998.7477 2975.0460 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, total torque applied: 3745696.56195 TCL: Step 12300, total torque applied: 3696614.92845 TIMING: 12300 CPU: 442.24, 0.037/step Wall: 838.558, 0.0715925/step, 1.74407 hours remaining, 7572 kB of memory in use. ENERGY: 12300 2150.6659 1215.0484 220.7789 7.8501 -28970.3406 3570.6315 0.0000 0.0000 10012.1247 -11793.2410 464.6406 -11663.3985 -11671.3187 459.9567 7214.2047 3578.2937 71194.3365 3371.9428 3354.4380 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 4.04666 MAX 4.49971 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.04666 MAX 4.49971 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 12400, total torque applied: 3708994.16454 TCL: Step 12400, total torque applied: 3703348.5586 TIMING: 12400 CPU: 446.06, 0.0382/step Wall: 845.545, 0.0698758/step, 1.70031 hours remaining, 7572 kB of memory in use. ENERGY: 12400 2176.7656 1197.3593 213.0368 5.3640 -28688.2802 3417.8914 0.0000 0.0000 9830.1370 -11847.7262 456.1950 -11718.9914 -11722.3193 460.7752 7117.2770 2920.1356 71194.3365 3078.9435 3043.4700 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, total torque applied: 3652803.53927 TCL: Step 12500, total torque applied: 3721169.6393 TIMING: 12500 CPU: 449.83, 0.0377/step Wall: 852.202, 0.0665691/step, 1.618 hours remaining, 7572 kB of memory in use. ENERGY: 12500 2164.5889 1210.3369 218.1260 6.9829 -28989.6394 3534.4707 0.0000 0.0000 9882.4742 -11972.6597 458.6238 -11845.1134 -11840.1379 460.1403 6290.9849 2947.9098 71194.3365 2795.5140 2762.5526 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, total torque applied: 3673277.2209 TCL: Step 12600, total torque applied: 3707074.91098 TIMING: 12600 CPU: 453.58, 0.0375/step Wall: 858.884, 0.0668186/step, 1.62221 hours remaining, 7572 kB of memory in use. ENERGY: 12600 2253.4719 1171.3731 226.4330 6.5304 -29149.7064 3576.5789 0.0000 0.0000 9903.9995 -12011.3197 459.6227 -11883.6186 -11879.9890 458.4358 5406.3568 2796.4370 71194.3365 3043.7370 3031.2499 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, total torque applied: 3726330.97616 TCL: Step 12700, total torque applied: 3697126.98035 TIMING: 12700 CPU: 457.3, 0.0372/step Wall: 865.569, 0.0668459/step, 1.62101 hours remaining, 7572 kB of memory in use. ENERGY: 12700 2274.4414 1198.9814 227.2451 7.4409 -29010.3101 3506.2672 0.0000 0.0000 9830.8487 -11965.0855 456.2280 -11835.2135 -11841.9596 458.9652 5244.7281 2609.5809 71194.3365 2671.4796 2656.2443 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, total torque applied: 3725340.3589 TCL: Step 12800, total torque applied: 3714350.64051 TIMING: 12800 CPU: 461.02, 0.0372/step Wall: 872.173, 0.0660387/step, 1.5996 hours remaining, 7572 kB of memory in use. ENERGY: 12800 2183.8873 1203.8779 225.0133 7.3370 -29128.5621 3625.5718 0.0000 0.0000 9906.3621 -11976.5127 459.7324 -11854.3213 -11831.5370 458.3652 6717.4734 3330.7765 71194.3365 3284.0495 3255.2617 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, total torque applied: 3746157.02178 TCL: Step 12900, total torque applied: 3709178.64757 TIMING: 12900 CPU: 464.81, 0.0379/step Wall: 878.767, 0.0659418/step, 1.59543 hours remaining, 7572 kB of memory in use. ENERGY: 12900 2169.9991 1206.3525 230.8042 9.3147 -29024.7699 3578.7963 0.0000 0.0000 9996.4197 -11833.0833 463.9118 -11706.4165 -11702.0268 460.1736 6830.4438 3304.4398 71194.3365 3076.5505 3045.9036 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, total torque applied: 3719540.44049 TCL: Step 13000, total torque applied: 3755696.26384 TIMING: 13000 CPU: 468.31, 0.035/step Wall: 885.473, 0.0670598/step, 1.62061 hours remaining, 7572 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 2157.5997 1215.6750 228.0315 11.1254 -28980.3674 3566.6745 0.0000 0.0000 10109.9814 -11691.2797 469.1819 -11559.5967 -11576.0728 464.5996 7167.4807 3180.7847 71194.3365 3321.7382 3288.2733 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, total torque applied: 3742827.21249 TCL: Step 13100, total torque applied: 3749700.08403 TIMING: 13100 CPU: 472.04, 0.0373/step Wall: 892.163, 0.0669002/step, 1.6149 hours remaining, 7572 kB of memory in use. ENERGY: 13100 2132.8918 1242.6197 211.4271 6.4852 -28916.8961 3544.9657 0.0000 0.0000 9978.5712 -11799.9354 463.0835 -11671.0295 -11677.3997 465.1733 7128.2359 3155.8140 71194.3365 3168.5177 3121.8432 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, total torque applied: 3697734.2682 TCL: Step 13200, total torque applied: 3723263.83234 TIMING: 13200 CPU: 475.74, 0.037/step Wall: 898.85, 0.0668739/step, 1.61241 hours remaining, 7572 kB of memory in use. ENERGY: 13200 2232.3869 1239.7200 221.0852 7.6085 -29059.2910 3561.8064 0.0000 0.0000 9857.0048 -11939.6791 457.4418 -11814.2778 -11805.4887 463.6773 6024.4599 3247.0729 71194.3365 3170.6009 3149.2069 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, total torque applied: 3668098.6988 TCL: Step 13300, total torque applied: 3709487.155 TIMING: 13300 CPU: 479.43, 0.0369/step Wall: 905.483, 0.0663233/step, 1.59729 hours remaining, 7572 kB of memory in use. ENERGY: 13300 2265.4646 1174.6678 226.4056 6.0724 -29147.2225 3591.7781 0.0000 0.0000 9906.5297 -11976.3044 459.7402 -11849.7225 -11844.4743 461.2690 5836.0661 3101.6336 71194.3365 2996.5186 2983.5256 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, total torque applied: 3665297.62482 TCL: Step 13400, total torque applied: 3724370.1824 TIMING: 13400 CPU: 483.12, 0.0369/step Wall: 912.186, 0.0670345/step, 1.61255 hours remaining, 7572 kB of memory in use. ENERGY: 13400 2230.8759 1201.3632 229.9969 7.6708 -29054.1995 3491.4840 0.0000 0.0000 9785.7098 -12107.0989 454.1332 -11980.3892 -11976.8824 455.8146 5537.6439 2805.0970 71194.3365 2819.1990 2798.5903 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, total torque applied: 3688202.55842 TCL: Step 13500, total torque applied: 3709375.86825 TIMING: 13500 CPU: 486.81, 0.0369/step Wall: 918.84, 0.0665402/step, 1.59881 hours remaining, 7572 kB of memory in use. ENERGY: 13500 2248.0993 1266.4263 217.0875 6.1918 -29101.6707 3604.6426 0.0000 0.0000 9722.2405 -12036.9827 451.1877 -11910.8339 -11904.6345 456.6583 5388.2021 2924.4579 71194.3365 2809.4503 2790.5415 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, total torque applied: 3683099.93379 TCL: Step 13600, total torque applied: 3739166.27956 TIMING: 13600 CPU: 490.43, 0.0362/step Wall: 925.707, 0.068667/step, 1.64801 hours remaining, 7572 kB of memory in use. ENERGY: 13600 2205.1520 1219.8606 233.2625 7.4860 -28902.6853 3573.9548 0.0000 0.0000 9801.8789 -11861.0906 454.8836 -11733.6075 -11733.1487 457.0466 6274.9632 3609.1268 71194.3365 3119.1975 3096.4875 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, total torque applied: 3687606.67124 TCL: Step 13700, total torque applied: 3768729.78157 TIMING: 13700 CPU: 494.05, 0.0362/step Wall: 932.404, 0.0669729/step, 1.60549 hours remaining, 7572 kB of memory in use. ENERGY: 13700 2196.0840 1229.6183 239.2494 7.7621 -28858.6894 3434.4389 0.0000 0.0000 9954.0330 -11797.5038 461.9447 -11666.9054 -11680.6152 460.9221 6010.9247 2619.9736 71194.3365 3068.9925 3041.9247 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, total torque applied: 3733477.55233 TCL: Step 13800, total torque applied: 3675138.29693 TIMING: 13800 CPU: 497.74, 0.0369/step Wall: 939.149, 0.0674534/step, 1.61513 hours remaining, 7572 kB of memory in use. ENERGY: 13800 2136.1587 1201.3829 230.9387 8.8926 -28845.3625 3526.5753 0.0000 0.0000 9916.0317 -11825.3827 460.1811 -11697.7452 -11698.9741 461.1083 7317.4511 3197.6384 71194.3365 3077.6376 3037.8347 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, total torque applied: 3630458.72912 TCL: Step 13900, total torque applied: 3747667.41664 TIMING: 13900 CPU: 501.58, 0.0384/step Wall: 945.982, 0.0683215/step, 1.63402 hours remaining, 7572 kB of memory in use. ENERGY: 13900 2210.7346 1196.9989 237.0545 7.6496 -28822.0284 3458.3569 0.0000 0.0000 10024.5968 -11686.6370 465.2194 -11559.3746 -11561.8739 461.2250 6171.4664 2899.5315 71194.3365 2970.0566 2946.2893 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, total torque applied: 3732695.78513 TCL: Step 14000, total torque applied: 3630534.99541 TIMING: 14000 CPU: 505.3, 0.0372/step Wall: 952.729, 0.067474/step, 1.61188 hours remaining, 7572 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 2178.9196 1299.9800 228.4915 9.1195 -29030.2083 3500.7519 0.0000 0.0000 10009.9191 -11803.0266 464.5382 -11678.5964 -11666.9993 462.9758 5861.0048 2823.7428 71194.3365 2977.8248 2960.5625 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, total torque applied: 3640877.27759 TCL: Step 14100, total torque applied: 3761788.46213 TIMING: 14100 CPU: 508.99, 0.0369/step Wall: 959.547, 0.0681841/step, 1.62695 hours remaining, 7572 kB of memory in use. ENERGY: 14100 2187.0691 1233.3057 230.4793 8.8576 -28954.4109 3495.9914 0.0000 0.0000 9816.0030 -11982.7048 455.5390 -11850.0274 -11871.5718 459.8538 5121.5276 2529.2266 71194.3365 2850.6356 2831.6324 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, total torque applied: 3645353.20341 TCL: Step 14200, total torque applied: 3806193.55542 TIMING: 14200 CPU: 512.68, 0.0369/step Wall: 966.392, 0.0684454/step, 1.63128 hours remaining, 7572 kB of memory in use. ENERGY: 14200 2223.8993 1221.9324 235.6572 7.8739 -28965.3560 3434.4389 0.0000 0.0000 9996.3541 -11845.2001 463.9087 -11720.6652 -11709.5181 461.6033 4941.3186 2617.3922 71194.3365 2962.2561 2953.7621 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, total torque applied: 3642704.66016 TCL: Step 14300, total torque applied: 3760492.62693 TIMING: 14300 CPU: 516.33, 0.0365/step Wall: 973.068, 0.0667567/step, 1.58918 hours remaining, 7572 kB of memory in use. ENERGY: 14300 2184.8143 1195.6793 225.5501 7.8951 -28980.4072 3473.8384 0.0000 0.0000 9891.3862 -12001.2438 459.0374 -11874.9942 -11871.8176 454.3843 5805.6209 2673.8592 71194.3365 2650.6527 2631.5316 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, total torque applied: 3685950.34992 TCL: Step 14400, total torque applied: 3763403.30818 TIMING: 14400 CPU: 520.06, 0.0373/step Wall: 980.036, 0.0696831/step, 1.65691 hours remaining, 7572 kB of memory in use. ENERGY: 14400 2194.2054 1246.8325 218.5160 6.7992 -28993.9625 3585.5522 0.0000 0.0000 9826.8235 -11915.2337 456.0412 -11788.1623 -11788.3769 457.0015 6487.6584 3283.7311 71194.3365 2992.7859 2971.8384 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, total torque applied: 3714169.32713 TCL: Step 14500, total torque applied: 3763579.54317 TIMING: 14500 CPU: 523.76, 0.037/step Wall: 986.699, 0.0666302/step, 1.58247 hours remaining, 7572 kB of memory in use. ENERGY: 14500 2201.8105 1254.6525 214.9656 6.1363 -28958.3985 3593.0762 0.0000 0.0000 9893.4999 -11794.2575 459.1355 -11661.7286 -11679.8252 460.4173 6830.4772 3127.6837 71194.3365 3334.4425 3303.6543 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, total torque applied: 3664718.92404 TCL: Step 14600, total torque applied: 3715886.18437 TIMING: 14600 CPU: 527.53, 0.0377/step Wall: 993.498, 0.0679947/step, 1.61298 hours remaining, 7572 kB of memory in use. ENERGY: 14600 2145.8389 1259.0921 225.4107 7.8054 -29015.1870 3573.0784 0.0000 0.0000 10093.9369 -11710.0246 468.4373 -11581.5745 -11584.9550 463.0304 7666.1636 3418.9041 71194.3365 3279.9738 3243.2210 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, total torque applied: 3650910.10787 TCL: Step 14700, total torque applied: 3731691.06623 TIMING: 14700 CPU: 531.24, 0.0371/step Wall: 1000.08, 0.065841/step, 1.56007 hours remaining, 7572 kB of memory in use. ENERGY: 14700 2178.2584 1265.3639 216.1104 5.2296 -28872.8572 3503.9767 0.0000 0.0000 9882.7553 -11821.1629 458.6369 -11693.9186 -11691.6717 461.5103 6847.4200 3166.2789 71194.3365 3117.3512 3093.8752 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, total torque applied: 3681162.74996 TCL: Step 14800, total torque applied: 3737238.21266 TIMING: 14800 CPU: 534.92, 0.0368/step Wall: 1006.7, 0.0661599/step, 1.56578 hours remaining, 7572 kB of memory in use. ENERGY: 14800 2221.7841 1238.3526 224.0525 6.9862 -28841.0888 3469.8991 0.0000 0.0000 9810.2113 -11869.8030 455.2702 -11741.5677 -11744.6358 456.6330 6050.4409 2769.8629 71194.3365 2941.5896 2921.7563 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, total torque applied: 3685360.56125 TCL: Step 14900, total torque applied: 3738109.4473 TIMING: 14900 CPU: 538.61, 0.0369/step Wall: 1013.26, 0.0656041/step, 1.55081 hours remaining, 7572 kB of memory in use. ENERGY: 14900 2193.8239 1256.9042 217.5489 9.1218 -28845.4523 3554.5328 0.0000 0.0000 9882.4821 -11731.0385 458.6242 -11605.0969 -11600.4237 458.1955 6002.5441 3301.1723 71194.3365 3120.7349 3104.0789 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, total torque applied: 3724782.74139 TCL: Step 15000, total torque applied: 3729338.38641 TIMING: 15000 CPU: 542.26, 0.0365/step Wall: 1020.05, 0.067936/step, 1.60404 hours remaining, 7572 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 2239.5245 1204.0679 220.3491 5.8364 -28862.2608 3421.5768 0.0000 0.0000 10172.4345 -11598.4717 472.0802 -11473.7952 -11462.7880 466.2836 5307.8069 2993.5941 71194.3365 2942.3656 2933.8797 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, total torque applied: 3759658.88447 TCL: Step 15100, total torque applied: 3715416.90449 TIMING: 15100 CPU: 545.88, 0.0362/step Wall: 1026.71, 0.0665903/step, 1.57042 hours remaining, 7572 kB of memory in use. ENERGY: 15100 2202.3798 1219.2142 220.0109 7.2508 -28889.2920 3552.1605 0.0000 0.0000 9964.8012 -11723.4747 462.4444 -11597.0612 -11590.0788 466.7251 6379.5709 3180.8276 71194.3365 3050.5035 3027.8696 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, total torque applied: 3718875.86448 TCL: Step 15200, total torque applied: 3728236.57365 TIMING: 15200 CPU: 549.45, 0.0357/step Wall: 1033.4, 0.0668469/step, 1.57462 hours remaining, 7572 kB of memory in use. ENERGY: 15200 2178.6834 1206.1700 220.8978 7.6316 -28749.2788 3427.6124 0.0000 0.0000 9987.9991 -11720.2846 463.5210 -11590.1654 -11598.7573 462.8016 6994.7068 2937.7440 71194.3365 2980.0155 2944.2828 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, total torque applied: 3700642.23889 TCL: Step 15300, total torque applied: 3737498.40124 TIMING: 15300 CPU: 553.03, 0.0358/step Wall: 1040.2, 0.0680085/step, 1.60009 hours remaining, 7572 kB of memory in use. ENERGY: 15300 2232.8457 1211.7682 210.9022 6.8632 -28774.4778 3490.7120 0.0000 0.0000 9793.7233 -11827.6632 454.5051 -11700.1142 -11698.5459 458.0785 5858.1096 2815.6769 71194.3365 2814.1313 2784.3037 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, total torque applied: 3705679.26963 TCL: Step 15400, total torque applied: 3772259.27712 TIMING: 15400 CPU: 556.78, 0.0375/step Wall: 1047.48, 0.0728556/step, 1.71211 hours remaining, 7572 kB of memory in use. ENERGY: 15400 2220.9099 1134.6277 218.5944 6.1999 -28956.8435 3621.7826 0.0000 0.0000 10033.8571 -11720.8719 465.6492 -11594.8130 -11584.6055 464.4363 6074.4434 3410.4811 71194.3365 3246.8444 3237.1722 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, total torque applied: 3739157.28559 TCL: Step 15500, total torque applied: 3798864.42664 TIMING: 15500 CPU: 560.44, 0.0366/step Wall: 1054.18, 0.0669513/step, 1.5715 hours remaining, 7572 kB of memory in use. ENERGY: 15500 2204.8865 1219.3504 219.4753 7.0803 -28947.6050 3631.1913 0.0000 0.0000 9962.6662 -11702.9550 462.3453 -11579.0138 -11564.5942 463.8549 6504.2920 3523.5030 71194.3365 3355.3973 3339.0389 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, total torque applied: 3745752.55494 TCL: Step 15600, total torque applied: 3730556.10937 TIMING: 15600 CPU: 564.02, 0.0358/step Wall: 1060.95, 0.0677063/step, 1.58734 hours remaining, 7572 kB of memory in use. ENERGY: 15600 2181.2896 1286.0808 218.4896 8.0089 -28711.8286 3447.5497 0.0000 0.0000 9789.2313 -11781.1787 454.2966 -11649.7961 -11665.8664 462.6240 7131.1271 3117.4856 71194.3365 3342.7753 3319.9094 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, total torque applied: 3779532.17847 TCL: Step 15700, total torque applied: 3701245.43392 TIMING: 15700 CPU: 567.77, 0.0375/step Wall: 1067.54, 0.0659639/step, 1.54465 hours remaining, 7572 kB of memory in use. ENERGY: 15700 2150.3506 1195.2993 217.5266 5.6714 -28695.1301 3432.5548 0.0000 0.0000 9999.0728 -11694.6546 464.0349 -11565.2394 -11576.7592 460.8932 7302.7699 2954.3467 71194.3365 2953.3980 2911.2600 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, total torque applied: 3771313.90953 TCL: Step 15800, total torque applied: 3682011.40594 TIMING: 15800 CPU: 571.38, 0.0361/step Wall: 1074.18, 0.0663337/step, 1.55147 hours remaining, 7572 kB of memory in use. ENERGY: 15800 2165.9432 1224.4974 221.8065 6.8378 -28830.1046 3476.8103 0.0000 0.0000 9990.1063 -11744.1029 463.6188 -11616.5090 -11620.5547 462.6185 6652.2025 3096.0325 71194.3365 2858.4458 2832.8536 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, total torque applied: 3798724.29708 TCL: Step 15900, total torque applied: 3736884.92232 TIMING: 15900 CPU: 575.22, 0.0384/step Wall: 1080.91, 0.0673065/step, 1.57235 hours remaining, 7572 kB of memory in use. ENERGY: 15900 2165.8334 1231.2368 222.9901 7.7087 -28714.5865 3452.2278 0.0000 0.0000 9879.5283 -11755.0614 458.4871 -11626.2585 -11632.9116 461.1587 6566.0184 3172.7183 71194.3365 2761.7716 2740.0429 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, total torque applied: 3807544.4614 TCL: Step 16000, total torque applied: 3748052.15349 TIMING: 16000 CPU: 578.87, 0.0365/step Wall: 1087.78, 0.0686765/step, 1.60245 hours remaining, 7572 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 2168.1091 1181.6515 218.0394 8.4858 -28836.5254 3443.6462 0.0000 0.0000 9962.4636 -11854.1298 462.3359 -11729.8496 -11722.4710 460.1032 5927.3760 2599.4386 71194.3365 2607.0827 2586.8591 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, total torque applied: 3767256.65441 TCL: Step 16100, total torque applied: 3745688.51399 TIMING: 16100 CPU: 582.48, 0.0361/step Wall: 1094.52, 0.0673897/step, 1.57055 hours remaining, 7572 kB of memory in use. ENERGY: 16100 2270.8610 1196.4888 229.8888 8.5787 -29203.3287 3713.7564 0.0000 0.0000 9911.3342 -11872.4208 459.9631 -11742.8707 -11754.4661 462.0957 6444.1710 3430.4716 71194.3365 2996.0352 2976.6643 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, total torque applied: 3722747.67265 TCL: Step 16200, total torque applied: 3742193.51698 TIMING: 16200 CPU: 586.2, 0.0372/step Wall: 1101.25, 0.0673357/step, 1.56743 hours remaining, 7572 kB of memory in use. ENERGY: 16200 2159.3395 1213.8390 227.4734 7.9048 -29047.1831 3586.4834 0.0000 0.0000 9898.0051 -11954.1379 459.3446 -11827.6253 -11827.8679 462.7445 6047.5162 2960.5464 71194.3365 3246.4285 3226.8428 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, total torque applied: 3770875.73416 TCL: Step 16300, total torque applied: 3735675.64674 TIMING: 16300 CPU: 589.88, 0.0368/step Wall: 1108.29, 0.0703899/step, 1.63657 hours remaining, 7572 kB of memory in use. ENERGY: 16300 2144.4264 1211.4806 224.5281 6.5749 -29158.0780 3586.3346 0.0000 0.0000 10061.9601 -11922.7732 466.9533 -11796.0696 -11797.7002 463.5081 6511.5985 3034.0713 71194.3365 3182.2574 3144.1295 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 4.06864 MAX 4.55106 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.06864 MAX 4.55106 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 16400, total torque applied: 3779456.72546 TCL: Step 16400, total torque applied: 3744302.16392 TIMING: 16400 CPU: 593.46, 0.0358/step Wall: 1115.25, 0.069595/step, 1.61615 hours remaining, 7572 kB of memory in use. ENERGY: 16400 2181.4426 1245.0614 226.7219 10.7494 -29236.2994 3676.9352 0.0000 0.0000 9749.8653 -12145.5235 452.4697 -12016.4529 -12023.9816 460.0852 6775.4881 3351.4227 71194.3365 3343.7354 3313.1783 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, total torque applied: 3763460.01874 TCL: Step 16500, total torque applied: 3756688.55684 TIMING: 16500 CPU: 597.06, 0.036/step Wall: 1122.03, 0.0678432/step, 1.57358 hours remaining, 7572 kB of memory in use. ENERGY: 16500 2118.7877 1228.4635 235.1850 11.9645 -29114.6848 3526.0131 0.0000 0.0000 9839.9240 -12154.3469 456.6491 -12028.2458 -12024.5324 453.2900 6118.6232 2774.2324 71194.3365 2988.4550 2956.8059 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, total torque applied: 3736751.21521 TCL: Step 16600, total torque applied: 3722317.80697 TIMING: 16600 CPU: 600.79, 0.0373/step Wall: 1128.81, 0.0677892/step, 1.57045 hours remaining, 7572 kB of memory in use. ENERGY: 16600 2183.8710 1182.2424 231.8264 8.5325 -29213.1354 3616.2568 0.0000 0.0000 9957.1883 -12033.2180 462.0911 -11909.6390 -11898.0658 457.8257 5993.4606 3170.6969 71194.3365 3275.4155 3258.7618 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, total torque applied: 3734716.93863 TCL: Step 16700, total torque applied: 3708490.10166 TIMING: 16700 CPU: 604.36, 0.0357/step Wall: 1135.64, 0.068339/step, 1.58129 hours remaining, 7572 kB of memory in use. ENERGY: 16700 2193.7490 1209.9372 223.7538 7.7885 -29165.8866 3592.1303 0.0000 0.0000 9743.7285 -12194.7995 452.1849 -12069.0149 -12062.9212 454.3022 5571.1836 2790.4576 71194.3365 3088.6416 3073.3554 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, total torque applied: 3723944.66687 TCL: Step 16800, total torque applied: 3713691.55394 TIMING: 16800 CPU: 608.16, 0.038/step Wall: 1142.46, 0.0681967/step, 1.5761 hours remaining, 7572 kB of memory in use. ENERGY: 16800 2178.3000 1220.5907 243.6267 11.4938 -28995.1756 3606.3751 0.0000 0.0000 9659.1606 -12075.6285 448.2603 -11949.9031 -11947.0019 451.5638 6162.2760 2936.3072 71194.3365 2824.2387 2795.7799 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, total torque applied: 3727537.30176 TCL: Step 16900, total torque applied: 3734271.12906 TIMING: 16900 CPU: 611.93, 0.0377/step Wall: 1149.17, 0.0670305/step, 1.54729 hours remaining, 7572 kB of memory in use. ENERGY: 16900 2159.1767 1196.6299 221.0558 7.4192 -29031.0086 3540.0111 0.0000 0.0000 9853.9196 -12052.7964 457.2986 -11926.0331 -11926.7067 455.5714 6428.5221 2876.5694 71194.3365 2882.2571 2855.1778 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, total torque applied: 3691244.58711 TCL: Step 17000, total torque applied: 3774954.93534 TIMING: 17000 CPU: 615.57, 0.0364/step Wall: 1155.94, 0.0677499/step, 1.56201 hours remaining, 7572 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 2122.8828 1213.0606 226.1568 8.8205 -29210.8405 3690.2314 0.0000 0.0000 9961.8458 -11987.8425 462.3073 -11858.7687 -11866.5048 459.3309 7587.6743 3632.6572 71194.3365 3488.7319 3453.2136 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, total torque applied: 3686609.37007 TCL: Step 17100, total torque applied: 3789789.4632 TIMING: 17100 CPU: 619.29, 0.0372/step Wall: 1162.74, 0.0679415/step, 1.56454 hours remaining, 7572 kB of memory in use. ENERGY: 17100 2148.5804 1231.5337 231.6145 7.4645 -29178.9033 3696.4056 0.0000 0.0000 9774.5885 -12088.7163 453.6171 -11964.1267 -11954.8168 460.3456 7452.2291 3668.9184 71194.3365 3408.4187 3382.3671 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, total torque applied: 3707238.66842 TCL: Step 17200, total torque applied: 3780996.17295 TIMING: 17200 CPU: 623.07, 0.0378/step Wall: 1169.49, 0.0674939/step, 1.55236 hours remaining, 7572 kB of memory in use. ENERGY: 17200 2165.4265 1206.8208 225.0802 6.4708 -29169.6249 3732.6896 0.0000 0.0000 9954.7259 -11878.4111 461.9768 -11750.5450 -11757.8338 458.8245 6782.7028 3639.7248 71194.3365 3641.6533 3609.9312 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, total torque applied: 3716107.02198 TCL: Step 17300, total torque applied: 3765819.30544 TIMING: 17300 CPU: 626.73, 0.0366/step Wall: 1176.58, 0.0709313/step, 1.62945 hours remaining, 7572 kB of memory in use. ENERGY: 17300 2186.6687 1254.9040 217.2946 9.4719 -29089.8688 3663.7329 0.0000 0.0000 10081.9519 -11675.8448 467.8811 -11549.7705 -11548.1851 463.4302 5833.1765 3346.4365 71194.3365 3510.3368 3498.8074 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, total torque applied: 3730254.95436 TCL: Step 17400, total torque applied: 3778867.81714 TIMING: 17400 CPU: 630.39, 0.0366/step Wall: 1183.3, 0.0672091/step, 1.54208 hours remaining, 7572 kB of memory in use. ENERGY: 17400 2203.9745 1225.9178 218.6870 8.8256 -28997.4865 3596.3556 0.0000 0.0000 10009.3878 -11734.3383 464.5136 -11605.2830 -11615.9529 466.6754 6222.3661 3440.2364 71194.3365 3344.6222 3316.5360 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, total torque applied: 3703790.88192 TCL: Step 17500, total torque applied: 3782669.95654 TIMING: 17500 CPU: 634.08, 0.0369/step Wall: 1189.99, 0.0669077/step, 1.5333 hours remaining, 7572 kB of memory in use. ENERGY: 17500 2194.3172 1165.2234 221.8853 8.6727 -29085.1240 3567.8859 0.0000 0.0000 10161.2555 -11765.8839 471.5614 -11642.1584 -11634.1537 465.2726 5505.7056 3008.5346 71194.3365 3361.5735 3338.4390 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, total torque applied: 3699647.21194 TCL: Step 17600, total torque applied: 3716036.94212 TIMING: 17600 CPU: 637.85, 0.0377/step Wall: 1196.87, 0.0688038/step, 1.57484 hours remaining, 7572 kB of memory in use. ENERGY: 17600 2221.4886 1196.3658 224.1514 7.7906 -29156.2327 3707.0563 0.0000 0.0000 9846.3686 -11953.0114 456.9482 -11827.0172 -11823.3061 464.0139 6267.2280 3654.3979 71194.3365 3424.3455 3408.4060 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, total torque applied: 3670614.16766 TCL: Step 17700, total torque applied: 3693952.33575 TIMING: 17700 CPU: 641.54, 0.0369/step Wall: 1203.75, 0.068741/step, 1.57149 hours remaining, 7572 kB of memory in use. ENERGY: 17700 2185.6248 1192.0362 233.9340 10.7289 -29064.6823 3538.2941 0.0000 0.0000 9926.2086 -11977.8556 460.6534 -11850.7156 -11854.9219 459.8483 6071.1853 2747.7175 71194.3365 3386.6148 3352.8862 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, total torque applied: 3639610.96388 TCL: Step 17800, total torque applied: 3675851.46863 TIMING: 17800 CPU: 645.41, 0.0387/step Wall: 1210.47, 0.0672889/step, 1.53643 hours remaining, 7572 kB of memory in use. ENERGY: 17800 2155.9217 1236.7601 214.7298 7.5848 -29125.4862 3563.4418 0.0000 0.0000 9775.6830 -12171.3650 453.6679 -12044.6493 -12049.9620 454.7131 5999.2632 2617.8456 71194.3365 2729.6227 2713.0738 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, total torque applied: 3617275.0924 TCL: Step 17900, total torque applied: 3687434.20902 TIMING: 17900 CPU: 649.25, 0.0384/step Wall: 1217.16, 0.0668427/step, 1.52439 hours remaining, 7572 kB of memory in use. ENERGY: 17900 2148.6284 1262.5395 224.4514 10.7608 -29278.0235 3713.4110 0.0000 0.0000 9731.8937 -12186.3387 451.6357 -12056.2080 -12071.5896 451.7438 7413.7640 3447.8626 71194.3365 3108.9137 3073.1477 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, total torque applied: 3604829.75808 TCL: Step 18000, total torque applied: 3672412.97431 TIMING: 18000 CPU: 652.96, 0.0371/step Wall: 1223.92, 0.0676607/step, 1.54116 hours remaining, 7572 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 2135.5309 1278.6778 218.1143 9.8950 -29266.3015 3624.8895 0.0000 0.0000 9743.5576 -12255.6364 452.1770 -12131.4198 -12123.0524 448.8832 6204.9856 2869.2994 71194.3365 3209.3324 3177.9467 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, total torque applied: 3580603.96991 TCL: Step 18100, total torque applied: 3660892.06016 TIMING: 18100 CPU: 656.8, 0.0384/step Wall: 1230.84, 0.0691774/step, 1.57379 hours remaining, 7572 kB of memory in use. ENERGY: 18100 2120.2715 1222.4565 235.7271 10.7626 -29367.0619 3771.8890 0.0000 0.0000 9849.4707 -12156.4846 457.0922 -12031.4541 -12026.2544 453.6153 6272.6699 3441.4358 71194.3365 3153.6779 3140.2874 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, total torque applied: 3632577.23104 TCL: Step 18200, total torque applied: 3623013.43103 TIMING: 18200 CPU: 660.57, 0.0377/step Wall: 1237.89, 0.0704865/step, 1.60161 hours remaining, 7572 kB of memory in use. ENERGY: 18200 2183.9169 1220.1259 218.6239 8.0791 -29340.1240 3779.1668 0.0000 0.0000 9873.4587 -12056.7528 458.2054 -11931.2411 -11926.6379 458.1742 6545.2319 3365.8150 71194.3365 3660.9664 3642.4331 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, total torque applied: 3693605.74391 TCL: Step 18300, total torque applied: 3671195.78468 TIMING: 18300 CPU: 664.37, 0.038/step Wall: 1245.17, 0.0727841/step, 1.65179 hours remaining, 7572 kB of memory in use. ENERGY: 18300 2089.8113 1216.6338 208.8483 7.0328 -28986.5358 3555.6611 0.0000 0.0000 9946.2438 -11962.3047 461.5832 -11837.3282 -11831.4220 459.2175 6707.3478 2882.3234 71194.3365 3517.9978 3482.5012 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, total torque applied: 3676390.98595 TCL: Step 18400, total torque applied: 3707529.30765 TIMING: 18400 CPU: 668.14, 0.0377/step Wall: 1252.43, 0.0725892/step, 1.64536 hours remaining, 7572 kB of memory in use. ENERGY: 18400 2129.8711 1222.8378 213.6126 9.4694 -29143.8036 3669.0727 0.0000 0.0000 9847.2494 -12051.6906 456.9891 -11923.3545 -11929.4315 460.8968 6957.8798 3288.7921 71194.3365 2947.2448 2915.3821 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, total torque applied: 3639159.33296 TCL: Step 18500, total torque applied: 3720707.70037 TIMING: 18500 CPU: 671.92, 0.0378/step Wall: 1259.4, 0.0697391/step, 1.57882 hours remaining, 7572 kB of memory in use. ENERGY: 18500 2199.6764 1219.8849 210.5161 7.9525 -29210.8810 3632.9650 0.0000 0.0000 9955.4097 -11984.4763 462.0086 -11857.1033 -11857.7017 460.8282 6835.3937 3213.8222 71194.3365 3550.1410 3519.2559 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, total torque applied: 3643995.33056 TCL: Step 18600, total torque applied: 3724191.75705 TIMING: 18600 CPU: 675.73, 0.0381/step Wall: 1266.46, 0.0705849/step, 1.596 hours remaining, 7572 kB of memory in use. ENERGY: 18600 2216.3552 1208.9722 221.8715 8.8376 -29269.5491 3754.9397 0.0000 0.0000 9877.5217 -11981.0512 458.3940 -11854.6278 -11851.8523 459.2755 6320.3331 3629.2038 71194.3365 3210.1399 3190.6283 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, total torque applied: 3636518.99242 TCL: Step 18700, total torque applied: 3730102.75172 TIMING: 18700 CPU: 679.58, 0.0385/step Wall: 1273.88, 0.0741764/step, 1.67515 hours remaining, 7572 kB of memory in use. ENERGY: 18700 2314.2962 1222.9655 216.8753 7.5996 -29357.6780 3657.1733 0.0000 0.0000 9925.9580 -12012.8101 460.6418 -11887.4922 -11876.4120 459.9490 5330.1007 2923.6008 71194.3365 3470.8373 3458.3781 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, total torque applied: 3634237.47873 TCL: Step 18800, total torque applied: 3718795.73067 TIMING: 18800 CPU: 683.4, 0.0382/step Wall: 1280.87, 0.0699303/step, 1.57732 hours remaining, 7572 kB of memory in use. ENERGY: 18800 2185.7484 1251.1008 216.4955 9.6227 -29193.5086 3605.7859 0.0000 0.0000 9896.2303 -12028.5251 459.2622 -11903.6833 -11891.0756 458.1194 6062.8247 3307.6628 71194.3365 3193.8901 3181.7364 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, total torque applied: 3619878.36687 TCL: Step 18900, total torque applied: 3703619.12467 TIMING: 18900 CPU: 687.17, 0.0377/step Wall: 1287.77, 0.068955/step, 1.5534 hours remaining, 7572 kB of memory in use. ENERGY: 18900 2164.7782 1236.3770 216.4549 8.5724 -29069.6118 3521.7545 0.0000 0.0000 10076.0547 -11845.6202 467.6074 -11719.9569 -11712.6893 464.0466 6671.3373 2839.9857 71194.3365 2948.7650 2920.0601 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, total torque applied: 3613490.16443 TCL: Step 19000, total torque applied: 3697910.68863 TIMING: 19000 CPU: 690.83, 0.0366/step Wall: 1294.92, 0.0715442/step, 1.60974 hours remaining, 7572 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 2086.5800 1180.8319 221.5667 9.0368 -29030.6647 3638.3138 0.0000 0.0000 9905.0544 -11989.2812 459.6717 -11860.4502 -11864.9794 463.7671 7551.5139 3337.5936 71194.3365 3197.3425 3156.5069 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, total torque applied: 3662715.00479 TCL: Step 19100, total torque applied: 3689275.67678 TIMING: 19100 CPU: 694.55, 0.0372/step Wall: 1301.91, 0.069883/step, 1.57043 hours remaining, 7572 kB of memory in use. ENERGY: 19100 2174.1604 1141.0468 214.6628 7.2078 -28998.2975 3483.9421 0.0000 0.0000 9965.7976 -12011.4801 462.4907 -11882.3149 -11888.3798 460.0619 6672.4124 2789.1157 71194.3365 3145.4171 3119.4339 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, total torque applied: 3690595.87069 TCL: Step 19200, total torque applied: 3682527.87138 TIMING: 19200 CPU: 698.22, 0.0367/step Wall: 1308.78, 0.0687203/step, 1.54239 hours remaining, 7572 kB of memory in use. ENERGY: 19200 2171.7532 1157.0834 215.4062 9.4339 -29084.1557 3708.9287 0.0000 0.0000 9955.8912 -11865.6592 462.0309 -11739.9106 -11733.8972 461.2479 6445.7935 3628.2186 71194.3365 3267.8583 3247.2504 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, total torque applied: 3715768.8416 TCL: Step 19300, total torque applied: 3658476.97166 TIMING: 19300 CPU: 701.85, 0.0363/step Wall: 1315.6, 0.0681884/step, 1.52856 hours remaining, 7572 kB of memory in use. ENERGY: 19300 2196.0086 1128.2998 219.9960 6.4803 -29106.8380 3697.6943 0.0000 0.0000 10030.0132 -11828.3458 465.4708 -11702.7760 -11696.1686 462.5501 5807.4659 3558.3014 71194.3365 3387.8928 3384.1557 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, total torque applied: 3759231.48227 TCL: Step 19400, total torque applied: 3693715.71546 TIMING: 19400 CPU: 705.54, 0.0369/step Wall: 1322.17, 0.065689/step, 1.4707 hours remaining, 7572 kB of memory in use. ENERGY: 19400 2314.1507 1189.7842 216.1141 5.4304 -28983.2446 3509.7854 0.0000 0.0000 9943.3916 -11804.5882 461.4508 -11674.4363 -11683.2949 464.7304 6024.2992 2860.8116 71194.3365 3195.0527 3167.4013 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, total torque applied: 3778941.36636 TCL: Step 19500, total torque applied: 3653282.83985 TIMING: 19500 CPU: 709.12, 0.0358/step Wall: 1328.8, 0.0663475/step, 1.4836 hours remaining, 7572 kB of memory in use. ENERGY: 19500 2195.2730 1181.5767 215.2911 5.4976 -28852.8407 3382.8805 0.0000 0.0000 9930.9277 -11941.3941 460.8724 -11815.3308 -11806.2413 457.7319 5677.5810 2508.5949 71194.3365 3003.7113 2979.7019 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, total torque applied: 3761975.01605 TCL: Step 19600, total torque applied: 3659718.76794 TIMING: 19600 CPU: 712.77, 0.0365/step Wall: 1335.48, 0.0667757/step, 1.49132 hours remaining, 7572 kB of memory in use. ENERGY: 19600 2178.2032 1188.5485 208.8401 6.8078 -28866.3086 3413.7832 0.0000 0.0000 9886.2739 -11983.8519 458.8001 -11856.5461 -11856.2250 459.5963 6142.3811 2473.3197 71194.3365 2577.7937 2563.6423 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, total torque applied: 3749399.21281 TCL: Step 19700, total torque applied: 3646707.14159 TIMING: 19700 CPU: 716.28, 0.0351/step Wall: 1341.99, 0.0651031/step, 1.45216 hours remaining, 7572 kB of memory in use. ENERGY: 19700 2154.2771 1233.9484 211.0814 3.5622 -29027.3191 3528.8954 0.0000 0.0000 9847.5262 -12048.0284 457.0019 -11918.8696 -11924.9298 458.2254 6998.6594 2911.6241 71194.3365 2965.6769 2936.7181 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, total torque applied: 3744306.66931 TCL: Step 19800, total torque applied: 3648313.1587 TIMING: 19800 CPU: 719.84, 0.0356/step Wall: 1348.54, 0.0654971/step, 1.45913 hours remaining, 7572 kB of memory in use. ENERGY: 19800 2143.7405 1257.4807 209.8190 4.7390 -28948.2495 3569.5731 0.0000 0.0000 9784.0797 -11978.8175 454.0575 -11851.5317 -11853.3640 456.3770 7413.8872 3293.6278 71194.3365 3096.5626 3066.0474 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, total torque applied: 3818288.28142 TCL: Step 19900, total torque applied: 3656729.09403 TIMING: 19900 CPU: 723.41, 0.0357/step Wall: 1355.35, 0.0680611/step, 1.51436 hours remaining, 7572 kB of memory in use. ENERGY: 19900 2144.2214 1266.5659 225.9100 9.7803 -28992.3779 3616.7975 0.0000 0.0000 9828.1054 -11900.9975 456.1007 -11772.0304 -11783.9317 456.3418 6878.8559 3448.9368 71194.3365 2928.8462 2904.1878 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, total torque applied: 3804504.20948 TCL: Step 20000, total torque applied: 3637193.14938 TIMING: 20000 CPU: 726.98, 0.0357/step Wall: 1361.97, 0.0662556/step, 1.47235 hours remaining, 7572 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 2225.3139 1253.0444 232.0258 8.0495 -29061.1439 3567.0247 0.0000 0.0000 9877.5574 -11898.1283 458.3956 -11767.6127 -11784.1156 460.6915 5679.8217 3005.2965 71194.3365 3050.0518 3036.3664 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, total torque applied: 3834850.3976 TCL: Step 20100, total torque applied: 3713922.87863 TIMING: 20100 CPU: 730.46, 0.0348/step Wall: 1368.6, 0.0663025/step, 1.47155 hours remaining, 7572 kB of memory in use. ENERGY: 20100 2192.4064 1262.3530 224.8103 6.8857 -29094.4767 3584.6213 0.0000 0.0000 9929.9398 -11893.4601 460.8266 -11767.6675 -11763.8250 459.9116 5907.8211 3055.5455 71194.3365 3178.9486 3162.4081 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, total torque applied: 3714836.58413 TCL: Step 20200, total torque applied: 3830533.20658 TIMING: 20200 CPU: 734.07, 0.0361/step Wall: 1375.37, 0.0676873/step, 1.5004 hours remaining, 7572 kB of memory in use. ENERGY: 20200 2214.3827 1246.9862 219.8324 7.7896 -28997.9910 3516.7537 0.0000 0.0000 9782.3016 -12009.9448 453.9750 -11883.2749 -11881.8113 458.4685 5529.1596 2945.1525 71194.3365 3089.3987 3071.0878 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, total torque applied: 3719888.30624 TCL: Step 20300, total torque applied: 3823016.06718 TIMING: 20300 CPU: 737.61, 0.0354/step Wall: 1382.15, 0.0678056/step, 1.50114 hours remaining, 7572 kB of memory in use. ENERGY: 20300 2110.7145 1210.8813 220.4196 7.3128 -28983.4010 3571.5582 0.0000 0.0000 10002.3089 -11860.2056 464.1851 -11731.9515 -11742.0098 459.3103 6130.5786 2847.8974 71194.3365 2932.2544 2905.9275 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 4.08479 MAX 4.5659 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.08479 MAX 4.5659 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 20400, total torque applied: 3793991.70394 TCL: Step 20400, total torque applied: 3702198.78505 TIMING: 20400 CPU: 741.2, 0.0359/step Wall: 1389.05, 0.0689677/step, 1.52495 hours remaining, 7572 kB of memory in use. ENERGY: 20400 2125.1648 1169.0572 215.4119 4.7750 -28876.2669 3598.7075 0.0000 0.0000 9982.9823 -11780.1680 463.2882 -11655.4727 -11652.3684 459.7776 7275.2900 3503.5219 71194.3365 3251.5642 3223.4360 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, total torque applied: 3760873.11385 TCL: Step 20500, total torque applied: 3674238.10748 TIMING: 20500 CPU: 744.76, 0.0356/step Wall: 1395.76, 0.0671354/step, 1.48257 hours remaining, 7572 kB of memory in use. ENERGY: 20500 2110.0151 1196.5862 221.9273 7.2599 -28913.4360 3574.1140 0.0000 0.0000 9939.0695 -11864.4641 461.2503 -11737.5647 -11742.4747 461.2197 6457.2017 3073.7809 71194.3365 3412.1434 3382.0905 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, total torque applied: 3799226.35439 TCL: Step 20600, total torque applied: 3654599.11112 TIMING: 20600 CPU: 748.37, 0.0361/step Wall: 1402.4, 0.0663691/step, 1.46381 hours remaining, 7572 kB of memory in use. ENERGY: 20600 2183.5146 1230.3318 215.5049 7.3624 -29109.7222 3734.6619 0.0000 0.0000 9933.8825 -11804.4641 461.0095 -11678.5084 -11677.1915 463.4058 6552.4370 3709.8280 71194.3365 3379.8001 3359.9571 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, total torque applied: 3834887.80562 TCL: Step 20700, total torque applied: 3678975.84712 TIMING: 20700 CPU: 751.97, 0.036/step Wall: 1409.18, 0.0677532/step, 1.49245 hours remaining, 7572 kB of memory in use. ENERGY: 20700 2202.3537 1229.4336 219.7719 7.5532 -29178.6231 3640.4401 0.0000 0.0000 9974.0944 -11904.9762 462.8757 -11777.4802 -11782.1156 460.5946 5249.1461 2896.8298 71194.3365 3552.4214 3531.1209 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, total torque applied: 3878887.05326 TCL: Step 20800, total torque applied: 3720742.25398 TIMING: 20800 CPU: 755.62, 0.0365/step Wall: 1416.37, 0.0719755/step, 1.58346 hours remaining, 7572 kB of memory in use. ENERGY: 20800 2199.0636 1216.2894 214.2124 6.6130 -29125.9272 3597.1944 0.0000 0.0000 9970.5497 -11922.0046 462.7112 -11797.8549 -11788.5818 462.2655 5557.3809 3065.4488 71194.3365 3540.0486 3524.6933 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, total torque applied: 3851784.49185 TCL: Step 20900, total torque applied: 3730082.03239 TIMING: 20900 CPU: 759.26, 0.0364/step Wall: 1423.01, 0.0663439/step, 1.45772 hours remaining, 7572 kB of memory in use. ENERGY: 20900 2096.6728 1222.8078 221.7585 6.9907 -29133.1600 3645.1508 0.0000 0.0000 10034.7509 -11905.0285 465.6906 -11777.8210 -11781.4680 463.7899 8053.8751 3685.0513 71194.3365 3194.2670 3154.9045 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, total torque applied: 3815347.86624 TCL: Step 21000, total torque applied: 3741425.29774 TIMING: 21000 CPU: 762.75, 0.0349/step Wall: 1429.82, 0.0681057/step, 1.49454 hours remaining, 7572 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 2085.5650 1237.8934 222.5772 7.0566 -29055.7941 3583.4602 0.0000 0.0000 10036.2066 -11883.0351 465.7582 -11757.1855 -11753.4526 465.1301 7823.4839 3296.6465 71194.3365 3593.5472 3549.4582 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, total torque applied: 3836515.02142 TCL: Step 21100, total torque applied: 3737130.84025 TIMING: 21100 CPU: 766.28, 0.0353/step Wall: 1436.56, 0.0673874/step, 1.47691 hours remaining, 7572 kB of memory in use. ENERGY: 21100 2099.9285 1219.0789 215.2025 8.8089 -28979.8510 3588.2297 0.0000 0.0000 9936.1589 -11912.4436 461.1152 -11786.7355 -11786.0068 460.0920 7724.0341 3540.0173 71194.3365 3228.0943 3190.2988 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, total torque applied: 3834547.22958 TCL: Step 21200, total torque applied: 3707525.69108 TIMING: 21200 CPU: 769.87, 0.0359/step Wall: 1443.43, 0.0687805/step, 1.50553 hours remaining, 7572 kB of memory in use. ENERGY: 21200 2123.2359 1235.7739 217.6628 6.7740 -29060.6718 3593.1039 0.0000 0.0000 9865.4118 -12018.7096 457.8320 -11894.7477 -11892.0580 456.8406 6550.8452 3223.6510 71194.3365 3125.7376 3090.2135 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, total torque applied: 3802757.85763 TCL: Step 21300, total torque applied: 3689029.07323 TIMING: 21300 CPU: 773.4, 0.0353/step Wall: 1450.13, 0.0669836/step, 1.46434 hours remaining, 7572 kB of memory in use. ENERGY: 21300 2148.7873 1226.0132 232.9585 8.1619 -28995.5772 3540.7247 0.0000 0.0000 9828.1491 -12010.7825 456.1027 -11889.5640 -11876.7593 456.7427 5510.6265 3182.2564 71194.3365 3074.2619 3055.9918 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, total torque applied: 3791484.13888 TCL: Step 21400, total torque applied: 3697914.50668 TIMING: 21400 CPU: 776.89, 0.0349/step Wall: 1456.67, 0.0653408/step, 1.42661 hours remaining, 7572 kB of memory in use. ENERGY: 21400 2235.0570 1188.6507 220.3835 7.2083 -29009.6548 3610.8650 0.0000 0.0000 9837.2981 -11910.1922 456.5273 -11782.3310 -11793.8318 455.2184 5543.4698 2956.1580 71194.3365 3321.9631 3304.0437 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, total torque applied: 3816176.51144 TCL: Step 21500, total torque applied: 3684990.38477 TIMING: 21500 CPU: 780.46, 0.0357/step Wall: 1463.11, 0.0643972/step, 1.40422 hours remaining, 7572 kB of memory in use. ENERGY: 21500 2121.0150 1223.5713 229.0073 6.5596 -29052.0599 3611.5691 0.0000 0.0000 9842.8941 -12017.4434 456.7870 -11891.0929 -11892.8788 460.9319 6113.2235 3242.8558 71194.3365 3315.7900 3294.0243 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, total torque applied: 3792705.17873 TCL: Step 21600, total torque applied: 3679668.214 TIMING: 21600 CPU: 784.07, 0.0361/step Wall: 1469.81, 0.0670321/step, 1.45981 hours remaining, 7572 kB of memory in use. ENERGY: 21600 2140.3114 1198.0478 227.0426 6.1866 -28919.6399 3458.2296 0.0000 0.0000 9815.2482 -12074.5738 455.5040 -11948.1633 -11950.1474 456.4495 6452.2587 2837.4802 71194.3365 3030.9507 2985.7794 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, total torque applied: 3754546.22818 TCL: Step 21700, total torque applied: 3668635.74782 TIMING: 21700 CPU: 787.64, 0.0357/step Wall: 1476.55, 0.0673819/step, 1.46556 hours remaining, 7572 kB of memory in use. ENERGY: 21700 2114.9406 1203.1957 217.6256 6.9182 -29072.8127 3536.8834 0.0000 0.0000 9798.1873 -12195.0619 454.7122 -12066.4907 -12075.0170 454.6354 5898.9903 2688.6583 71194.3365 2714.2449 2690.2775 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, total torque applied: 3738657.62316 TCL: Step 21800, total torque applied: 3693565.44964 TIMING: 21800 CPU: 791.28, 0.0364/step Wall: 1483.24, 0.0669111/step, 1.45346 hours remaining, 7572 kB of memory in use. ENERGY: 21800 2145.0730 1158.0882 222.4942 8.1260 -29133.1248 3639.3650 0.0000 0.0000 9789.8787 -12170.0998 454.3267 -12045.2952 -12042.3412 455.3644 6368.4566 3194.5859 71194.3365 3106.2225 3086.6818 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, total torque applied: 3736037.37292 TCL: Step 21900, total torque applied: 3670502.18962 TIMING: 21900 CPU: 794.9, 0.0362/step Wall: 1489.93, 0.0669566/step, 1.45259 hours remaining, 7572 kB of memory in use. ENERGY: 21900 2141.2639 1239.8026 219.2473 8.3491 -29212.3969 3605.0737 0.0000 0.0000 9935.0226 -12063.6377 461.0625 -11934.9172 -11948.3089 456.2212 6274.6026 2481.2709 71194.3365 3009.7878 2983.7124 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, total torque applied: 3725155.47144 TCL: Step 22000, total torque applied: 3679863.38086 TIMING: 22000 CPU: 798.53, 0.0363/step Wall: 1496.67, 0.0673907/step, 1.46013 hours remaining, 7572 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 2146.7554 1173.9823 215.6519 6.1655 -29033.3213 3535.1673 0.0000 0.0000 9816.5860 -12139.0128 455.5661 -12012.4175 -12015.4904 458.8338 6443.6988 2682.2635 71194.3365 2887.2535 2843.9737 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, total torque applied: 3756931.45082 TCL: Step 22100, total torque applied: 3682147.06979 TIMING: 22100 CPU: 802.1, 0.0357/step Wall: 1503.21, 0.0653772/step, 1.41469 hours remaining, 7572 kB of memory in use. ENERGY: 22100 2150.3536 1276.7810 214.1928 5.2516 -29004.7115 3487.1590 0.0000 0.0000 9784.3725 -12086.6010 454.0711 -11961.3263 -11962.9017 453.6343 5460.0994 2878.4541 71194.3365 2694.5919 2671.2576 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, total torque applied: 3813913.1611 TCL: Step 22200, total torque applied: 3703268.58113 TIMING: 22200 CPU: 805.55, 0.0345/step Wall: 1510.08, 0.0687173/step, 1.48506 hours remaining, 7572 kB of memory in use. ENERGY: 22200 2196.6165 1215.3020 217.8548 6.2268 -29261.8467 3734.8837 0.0000 0.0000 9765.5871 -12125.3759 453.1993 -11997.9645 -12003.2580 456.9926 5729.0167 3359.8155 71194.3365 2924.1359 2919.8810 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, total torque applied: 3795927.03044 TCL: Step 22300, total torque applied: 3719226.93374 TIMING: 22300 CPU: 809.22, 0.0367/step Wall: 1516.85, 0.0676464/step, 1.46003 hours remaining, 7572 kB of memory in use. ENERGY: 22300 2175.9947 1222.6754 215.2302 6.1923 -29196.0147 3676.0785 0.0000 0.0000 9868.2503 -12031.5933 457.9637 -11905.2077 -11905.9475 458.3938 6282.1980 3549.5070 71194.3365 3497.6691 3479.5190 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, total torque applied: 3829060.14478 TCL: Step 22400, total torque applied: 3738473.86016 TIMING: 22400 CPU: 812.84, 0.0362/step Wall: 1523.66, 0.0680797/step, 1.4675 hours remaining, 7572 kB of memory in use. ENERGY: 22400 2172.4108 1213.6046 216.3494 4.4441 -29245.3773 3675.9317 0.0000 0.0000 9895.8505 -12066.7861 459.2446 -11937.5193 -11946.3896 459.8308 7205.5455 3620.0245 71194.3365 3589.0691 3562.6319 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, total torque applied: 3804292.01594 TCL: Step 22500, total torque applied: 3724075.15959 TIMING: 22500 CPU: 816.54, 0.037/step Wall: 1530.27, 0.0661819/step, 1.42475 hours remaining, 7572 kB of memory in use. ENERGY: 22500 2150.1085 1243.8625 210.6263 6.5515 -29014.6661 3575.1902 0.0000 0.0000 9989.2989 -11839.0282 463.5813 -11712.3018 -11714.1824 461.3448 7138.1359 3213.0724 71194.3365 3304.5059 3269.3101 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, total torque applied: 3812845.86238 TCL: Step 22600, total torque applied: 3738952.56363 TIMING: 22600 CPU: 820.18, 0.0364/step Wall: 1537.08, 0.0680187/step, 1.4624 hours remaining, 7572 kB of memory in use. ENERGY: 22600 2118.9645 1200.9018 215.2368 5.8035 -29000.7819 3513.5312 0.0000 0.0000 10002.2760 -11944.0681 464.1835 -11815.5260 -11822.6233 463.2683 6718.8695 2816.8946 71194.3365 3015.4681 2986.7381 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, total torque applied: 3806459.43181 TCL: Step 22700, total torque applied: 3712428.63535 TIMING: 22700 CPU: 823.68, 0.035/step Wall: 1543.85, 0.0677315/step, 1.45435 hours remaining, 7572 kB of memory in use. ENERGY: 22700 2163.6901 1208.8025 214.3649 5.6711 -28987.4134 3540.2942 0.0000 0.0000 9935.3378 -11919.2528 461.0771 -11793.5928 -11791.2927 461.0098 6247.2357 3006.3372 71194.3365 2894.9093 2867.6565 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, total torque applied: 3742202.4524 TCL: Step 22800, total torque applied: 3803245.97557 TIMING: 22800 CPU: 827.23, 0.0355/step Wall: 1550.38, 0.0653409/step, 1.4012 hours remaining, 7572 kB of memory in use. ENERGY: 22800 2246.2394 1249.3046 213.5118 5.9334 -29117.3570 3621.1231 0.0000 0.0000 9874.8647 -11906.3799 458.2707 -11780.8087 -11775.6244 460.2942 5024.5271 3267.0901 71194.3365 3265.5395 3261.4426 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, total torque applied: 3799586.34766 TCL: Step 22900, total torque applied: 3719233.28661 TIMING: 22900 CPU: 830.77, 0.0354/step Wall: 1557.06, 0.0667597/step, 1.42977 hours remaining, 7572 kB of memory in use. ENERGY: 22900 2198.0526 1229.7445 218.4108 6.3132 -28879.3262 3373.4621 0.0000 0.0000 9825.8339 -12027.5091 455.9953 -11904.9594 -11891.9872 459.9895 4186.8726 2389.3891 71194.3365 2878.2858 2874.2586 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, total torque applied: 3794773.48561 TCL: Step 23000, total torque applied: 3690226.51026 TIMING: 23000 CPU: 834.36, 0.0359/step Wall: 1563.7, 0.0664407/step, 1.42109 hours remaining, 7572 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 2169.6337 1208.4653 216.6854 7.6835 -28897.8786 3434.2746 0.0000 0.0000 9764.3178 -12096.8183 453.1404 -11968.9543 -11976.8600 455.7278 5212.4813 2370.6715 71194.3365 2548.4222 2530.6515 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, total torque applied: 3799799.86827 TCL: Step 23100, total torque applied: 3704217.75425 TIMING: 23100 CPU: 837.9, 0.0354/step Wall: 1570.34, 0.0663922/step, 1.41821 hours remaining, 7572 kB of memory in use. ENERGY: 23100 2123.6058 1230.8319 223.5370 7.2135 -29036.4651 3518.8356 0.0000 0.0000 9888.1005 -12044.3408 458.8849 -11919.3478 -11915.7814 457.9433 6753.0559 3134.6369 71194.3365 2675.4317 2648.8370 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, total torque applied: 3796884.16595 TCL: Step 23200, total torque applied: 3713677.4228 TIMING: 23200 CPU: 841.48, 0.0358/step Wall: 1576.98, 0.06638/step, 1.41611 hours remaining, 7572 kB of memory in use. ENERGY: 23200 2120.3087 1259.1928 221.9933 4.7643 -29170.4418 3564.2836 0.0000 0.0000 9939.6050 -12060.2941 461.2751 -11935.7156 -11928.3461 458.8519 6707.5402 2958.2309 71194.3365 2766.5062 2737.0502 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, total torque applied: 3721640.43269 TCL: Step 23300, total torque applied: 3742216.51229 TIMING: 23300 CPU: 845.07, 0.0359/step Wall: 1583.68, 0.0669864/step, 1.42718 hours remaining, 7572 kB of memory in use. ENERGY: 23300 2134.4570 1183.5507 216.3436 5.7041 -29143.3626 3621.7456 0.0000 0.0000 9910.5969 -12070.9647 459.9289 -11943.7946 -11946.1058 461.8509 7132.3912 3058.1297 71194.3365 2974.1930 2929.8929 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, total torque applied: 3787328.9906 TCL: Step 23400, total torque applied: 3765735.49242 TIMING: 23400 CPU: 848.73, 0.0366/step Wall: 1590.3, 0.0661678/step, 1.4079 hours remaining, 7572 kB of memory in use. ENERGY: 23400 2152.4067 1240.9672 209.8115 8.4531 -29080.8638 3523.3969 0.0000 0.0000 9984.9589 -11960.8695 463.3799 -11833.1640 -11837.1257 459.8352 5770.6851 2703.8528 71194.3365 2989.1985 2959.5969 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, total torque applied: 3773412.0118 TCL: Step 23500, total torque applied: 3775732.45658 TIMING: 23500 CPU: 852.37, 0.0364/step Wall: 1597.04, 0.0674086/step, 1.43243 hours remaining, 7572 kB of memory in use. ENERGY: 23500 2239.0465 1235.3894 215.5388 8.2798 -29143.3309 3657.8305 0.0000 0.0000 9908.2763 -11878.9695 459.8212 -11754.7405 -11745.1727 463.9882 5093.1896 3083.2754 71194.3365 3023.0090 3017.6640 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, total torque applied: 3794233.23799 TCL: Step 23600, total torque applied: 3777925.13313 TIMING: 23600 CPU: 856.04, 0.0367/step Wall: 1603.74, 0.0670673/step, 1.42332 hours remaining, 7572 kB of memory in use. ENERGY: 23600 2173.5464 1235.9012 223.1728 7.3283 -28949.6326 3439.5011 0.0000 0.0000 9917.4510 -11952.7318 460.2470 -11828.4154 -11819.6223 462.4495 5437.5524 2565.5005 71194.3365 2971.2648 2949.7636 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, total torque applied: 3798058.14866 TCL: Step 23700, total torque applied: 3764449.64496 TIMING: 23700 CPU: 859.71, 0.0367/step Wall: 1610.55, 0.0681005/step, 1.44335 hours remaining, 7572 kB of memory in use. ENERGY: 23700 2133.4694 1216.2977 221.7407 10.7714 -29052.9449 3600.5137 0.0000 0.0000 9896.9539 -11973.1982 459.2958 -11847.4443 -11846.0676 458.5963 6556.9386 3065.8382 71194.3365 2980.0101 2953.1136 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, total torque applied: 3774221.72133 TCL: Step 23800, total torque applied: 3742456.14947 TIMING: 23800 CPU: 863.34, 0.0363/step Wall: 1617.32, 0.0676684/step, 1.43231 hours remaining, 7572 kB of memory in use. ENERGY: 23800 2097.4312 1244.4863 218.7415 5.7124 -29008.4110 3475.6047 0.0000 0.0000 9866.1217 -12100.3132 457.8649 -11971.7125 -11981.1086 456.9338 6951.6902 2909.7593 71194.3365 2760.5714 2720.6755 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, total torque applied: 3757262.25763 TCL: Step 23900, total torque applied: 3729232.37228 TIMING: 23900 CPU: 867.07, 0.0373/step Wall: 1623.95, 0.0663212/step, 1.40196 hours remaining, 7572 kB of memory in use. ENERGY: 23900 2176.1341 1236.8830 219.7771 6.6311 -29075.5072 3614.5868 0.0000 0.0000 9756.5724 -12064.9228 452.7810 -11939.2210 -11937.9603 455.6131 6438.5906 2900.0464 71194.3365 2898.4830 2865.2546 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, total torque applied: 3747911.74299 TCL: Step 24000, total torque applied: 3710666.6769 TIMING: 24000 CPU: 870.75, 0.0368/step Wall: 1630.54, 0.0659007/step, 1.39124 hours remaining, 7572 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 2217.7091 1246.5097 218.0725 8.6582 -29221.8197 3603.3013 0.0000 0.0000 9857.2039 -12070.3649 457.4511 -11947.0080 -11932.2485 455.9187 5717.3090 2959.3178 71194.3365 3361.2019 3336.4446 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, total torque applied: 3736603.61073 TCL: Step 24100, total torque applied: 3723967.68568 TIMING: 24100 CPU: 874.37, 0.0362/step Wall: 1637.32, 0.0677682/step, 1.42878 hours remaining, 7572 kB of memory in use. ENERGY: 24100 2196.8862 1258.1239 219.0911 5.1608 -29039.4442 3532.4966 0.0000 0.0000 9973.3553 -11854.3303 462.8414 -11730.4699 -11721.3659 460.0294 5046.9386 2936.5412 71194.3365 3074.2977 3062.6182 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, total torque applied: 3768915.39564 TCL: Step 24200, total torque applied: 3772265.08637 TIMING: 24200 CPU: 878.04, 0.0367/step Wall: 1644.04, 0.0672458/step, 1.4159 hours remaining, 7572 kB of memory in use. ENERGY: 24200 2182.3436 1232.0875 212.7064 5.6052 -28983.4943 3542.8853 0.0000 0.0000 9983.5791 -11824.2871 463.3159 -11700.5047 -11690.1270 460.9948 5783.3860 2938.3911 71194.3365 2840.8889 2822.8782 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, total torque applied: 3732155.79428 TCL: Step 24300, total torque applied: 3764955.22894 TIMING: 24300 CPU: 881.64, 0.036/step Wall: 1650.87, 0.0682663/step, 1.43549 hours remaining, 7572 kB of memory in use. ENERGY: 24300 2174.0849 1219.5990 221.9079 6.1253 -29014.7283 3516.4564 0.0000 0.0000 9983.8081 -11892.7466 463.3265 -11762.8161 -11774.1810 461.9507 5864.2104 2712.2623 71194.3365 3266.8081 3236.9583 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 4.10012 MAX 4.57572 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.10012 MAX 4.57572 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 24400, total torque applied: 3724467.78741 TCL: Step 24400, total torque applied: 3768447.29867 TIMING: 24400 CPU: 885.34, 0.037/step Wall: 1657.87, 0.0700211/step, 1.47044 hours remaining, 7572 kB of memory in use. ENERGY: 24400 2170.3133 1222.4660 214.3769 8.2209 -29190.0247 3656.0858 0.0000 0.0000 10032.0972 -11886.4646 465.5675 -11756.4991 -11768.0744 460.9069 7191.4872 3480.5079 71194.3365 3091.9729 3059.7159 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, total torque applied: 3750077.48324 TCL: Step 24500, total torque applied: 3737005.5588 TIMING: 24500 CPU: 888.89, 0.0355/step Wall: 1664.43, 0.0656038/step, 1.37586 hours remaining, 7572 kB of memory in use. ENERGY: 24500 2106.4370 1262.6097 228.0345 8.5016 -29160.8222 3682.1853 0.0000 0.0000 10063.3532 -11809.7011 467.0180 -11682.0636 -11685.6811 465.5569 7222.3109 3534.3887 71194.3365 3368.4809 3336.2548 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, total torque applied: 3746785.40181 TCL: Step 24600, total torque applied: 3738895.81289 TIMING: 24600 CPU: 892.55, 0.0366/step Wall: 1671.15, 0.0671545/step, 1.40651 hours remaining, 7572 kB of memory in use. ENERGY: 24600 2148.8461 1233.4191 220.2972 7.1708 -29184.8450 3680.9365 0.0000 0.0000 10043.6307 -11850.5446 466.1027 -11724.8394 -11720.9257 464.6848 6965.7253 3268.1833 71194.3365 3439.0726 3403.5162 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, total torque applied: 3731138.93445 TCL: Step 24700, total torque applied: 3783792.51185 TIMING: 24700 CPU: 896.25, 0.037/step Wall: 1677.83, 0.0668029/step, 1.39729 hours remaining, 7572 kB of memory in use. ENERGY: 24700 2207.9456 1206.3348 223.2111 9.0359 -29239.6805 3682.5303 0.0000 0.0000 10111.9093 -11798.7135 469.2714 -11670.4352 -11674.1663 464.3081 7079.4314 3503.4764 71194.3365 3528.2257 3497.6101 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, total torque applied: 3705157.85879 TCL: Step 24800, total torque applied: 3765235.62134 TIMING: 24800 CPU: 899.92, 0.0367/step Wall: 1684.61, 0.0678197/step, 1.41668 hours remaining, 7572 kB of memory in use. ENERGY: 24800 2214.9131 1229.4255 209.8840 5.0953 -29167.7854 3719.7280 0.0000 0.0000 10043.6803 -11745.0592 466.1050 -11618.6612 -11616.8237 468.0082 6520.3341 3449.3417 71194.3365 3743.1636 3726.8508 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, total torque applied: 3714584.29423 TCL: Step 24900, total torque applied: 3740053.67788 TIMING: 24900 CPU: 903.49, 0.0357/step Wall: 1691.18, 0.0656741/step, 1.37004 hours remaining, 7572 kB of memory in use. ENERGY: 24900 2208.3781 1255.0798 219.2912 5.9005 -28860.1941 3459.9247 0.0000 0.0000 9820.0416 -11891.5782 455.7264 -11762.6843 -11771.6430 461.5318 5698.7751 2587.3274 71194.3365 3162.0995 3139.2857 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, total torque applied: 3730745.28143 TCL: Step 25000, total torque applied: 3716679.97394 TIMING: 25000 CPU: 907.08, 0.0359/step Wall: 1697.73, 0.0655164/step, 1.36493 hours remaining, 7572 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 2195.1486 1183.0745 220.6947 8.0897 -28974.0934 3601.5323 0.0000 0.0000 9911.5635 -11853.9901 459.9738 -11727.3242 -11731.4802 457.0974 6386.0376 3078.9771 71194.3365 2781.3111 2752.4082 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 TCL: Step 25100, total torque applied: 3777041.08832 TCL: Step 25100, total torque applied: 3727893.97421 TIMING: 25100 CPU: 910.69, 0.0361/step Wall: 1704.29, 0.0656453/step, 1.36579 hours remaining, 7572 kB of memory in use. ENERGY: 25100 2120.4482 1189.5523 226.2277 4.9438 -28967.5164 3618.9218 0.0000 0.0000 10081.6914 -11725.7310 467.8690 -11605.8935 -11581.5301 461.6954 6694.4394 3404.7213 71194.3365 3379.3165 3355.2543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25100 WRITING COORDINATES TO DCD FILE AT STEP 25100 WRITING COORDINATES TO RESTART FILE AT STEP 25100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25100 FINISHED WRITING RESTART VELOCITIES TCL: Step 25200, total torque applied: 3746915.97483 TCL: Step 25200, total torque applied: 3703315.4316 TIMING: 25200 CPU: 914.32, 0.0363/step Wall: 1711.18, 0.0688248/step, 1.43003 hours remaining, 7572 kB of memory in use. ENERGY: 25200 2167.1468 1181.0574 221.5222 6.0006 -28828.7849 3451.3283 0.0000 0.0000 9998.5615 -11803.1681 464.0112 -11676.1712 -11678.0269 466.6685 6075.7877 2917.2051 71194.3365 3185.7797 3163.5327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25200 WRITING COORDINATES TO DCD FILE AT STEP 25200 WRITING COORDINATES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART VELOCITIES TCL: Step 25300, total torque applied: 3711397.45026 TCL: Step 25300, total torque applied: 3706573.89954 TIMING: 25300 CPU: 918.01, 0.0369/step Wall: 1717.86, 0.0668546/step, 1.38723 hours remaining, 7572 kB of memory in use. ENERGY: 25300 2117.0016 1200.9619 214.5361 5.6132 -28909.2461 3482.2948 0.0000 0.0000 10021.5321 -11867.3064 465.0772 -11742.4298 -11737.9566 460.6210 5664.8911 2640.6341 71194.3365 3003.5228 2985.8653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25300 WRITING COORDINATES TO DCD FILE AT STEP 25300 WRITING COORDINATES TO RESTART FILE AT STEP 25300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25300 FINISHED WRITING RESTART VELOCITIES TCL: Step 25400, total torque applied: 3690447.00892 TCL: Step 25400, total torque applied: 3704743.96611 TIMING: 25400 CPU: 921.62, 0.0361/step Wall: 1724.74, 0.0688088/step, 1.42587 hours remaining, 7572 kB of memory in use. ENERGY: 25400 2112.8261 1206.0052 221.9200 7.5288 -28851.0702 3494.4721 0.0000 0.0000 9860.7568 -11947.5612 457.6160 -11820.3066 -11824.7585 457.3061 6556.7611 3067.9161 71194.3365 2942.7182 2910.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25400 WRITING COORDINATES TO DCD FILE AT STEP 25400 WRITING COORDINATES TO RESTART FILE AT STEP 25400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25400 FINISHED WRITING RESTART VELOCITIES TCL: Step 25500, total torque applied: 3690588.82312 TCL: Step 25500, total torque applied: 3724087.78 TIMING: 25500 CPU: 925.42, 0.038/step Wall: 1731.38, 0.0663323/step, 1.37271 hours remaining, 7572 kB of memory in use. ENERGY: 25500 2173.5719 1154.6568 219.7889 7.0373 -28998.5201 3479.0437 0.0000 0.0000 9920.4491 -12043.9725 460.3861 -11916.3508 -11924.0615 459.0186 5620.4990 2788.1174 71194.3365 2949.6429 2924.9148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES TCL: Step 25600, total torque applied: 3699827.22911 TCL: Step 25600, total torque applied: 3767208.78575 TIMING: 25600 CPU: 929.08, 0.0366/step Wall: 1737.99, 0.0661662/step, 1.36743 hours remaining, 7572 kB of memory in use. ENERGY: 25600 2207.1406 1187.2029 209.6706 7.7602 -29361.9859 3704.4939 0.0000 0.0000 10025.9370 -12019.7807 465.2816 -11894.9414 -11889.3535 460.4344 5612.6958 3107.1728 71194.3365 3454.3319 3446.5808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25600 WRITING COORDINATES TO DCD FILE AT STEP 25600 WRITING COORDINATES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART VELOCITIES TCL: Step 25700, total torque applied: 3722423.14812 TCL: Step 25700, total torque applied: 3731242.66103 TIMING: 25700 CPU: 932.75, 0.0367/step Wall: 1744.7, 0.06711/step, 1.38508 hours remaining, 7572 kB of memory in use. ENERGY: 25700 2241.8452 1216.1246 219.7092 9.9022 -29118.8679 3637.7062 0.0000 0.0000 9775.3302 -12018.2503 453.6515 -11889.9133 -11897.5184 461.4084 5490.8873 3193.9215 71194.3365 3057.9109 3037.8652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25700 WRITING COORDINATES TO DCD FILE AT STEP 25700 WRITING COORDINATES TO RESTART FILE AT STEP 25700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25700 FINISHED WRITING RESTART VELOCITIES TCL: Step 25800, total torque applied: 3736820.88507 TCL: Step 25800, total torque applied: 3703845.29409 TIMING: 25800 CPU: 936.41, 0.0366/step Wall: 1751.3, 0.0659244/step, 1.35877 hours remaining, 7572 kB of memory in use. ENERGY: 25800 2175.1738 1233.3084 215.9804 6.5431 -28947.8653 3487.6812 0.0000 0.0000 9847.6872 -11981.4912 457.0094 -11853.8429 -11857.5005 457.4761 6053.5570 2552.1483 71194.3365 2992.3646 2969.2261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25800 WRITING COORDINATES TO DCD FILE AT STEP 25800 WRITING COORDINATES TO RESTART FILE AT STEP 25800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25800 FINISHED WRITING RESTART VELOCITIES TCL: Step 25900, total torque applied: 3739289.25723 TCL: Step 25900, total torque applied: 3714817.19223 TIMING: 25900 CPU: 940.07, 0.0366/step Wall: 1758.08, 0.0678445/step, 1.39647 hours remaining, 7572 kB of memory in use. ENERGY: 25900 2148.3377 1171.0793 218.9302 8.5339 -28962.0577 3581.3341 0.0000 0.0000 9848.2553 -11985.5872 457.0358 -11856.2165 -11866.4743 454.6411 7964.7174 3175.6158 71194.3365 2952.9995 2901.5751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25900 WRITING COORDINATES TO DCD FILE AT STEP 25900 WRITING COORDINATES TO RESTART FILE AT STEP 25900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25900 FINISHED WRITING RESTART VELOCITIES TCL: Step 26000, total torque applied: 3731566.12335 TCL: Step 26000, total torque applied: 3696224.78374 TIMING: 26000 CPU: 943.85, 0.0378/step Wall: 1764.89, 0.0680602/step, 1.39901 hours remaining, 7572 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: 26000 2161.3165 1196.5414 227.1162 7.0095 -29038.3434 3663.4374 0.0000 0.0000 9893.3565 -11889.5658 459.1288 -11760.8402 -11769.0993 459.2636 7498.2914 3386.0208 71194.3365 3083.6037 3045.1527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES TCL: Step 26100, total torque applied: 3736797.77179 TCL: Step 26100, total torque applied: 3731381.17055 TIMING: 26100 CPU: 947.62, 0.0377/step Wall: 1771.57, 0.0668219/step, 1.37171 hours remaining, 7572 kB of memory in use. ENERGY: 26100 2133.4443 1207.3853 220.8698 9.7438 -29109.1413 3676.7509 0.0000 0.0000 9922.1784 -11938.7688 460.4664 -11811.3386 -11812.6732 461.4845 6511.8694 3480.0982 71194.3365 3322.0927 3297.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26100 WRITING COORDINATES TO DCD FILE AT STEP 26100 WRITING COORDINATES TO RESTART FILE AT STEP 26100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26100 FINISHED WRITING RESTART VELOCITIES TCL: Step 26200, total torque applied: 3689552.17667 TCL: Step 26200, total torque applied: 3726855.34649 TIMING: 26200 CPU: 951.28, 0.0366/step Wall: 1778.23, 0.0666569/step, 1.36647 hours remaining, 7572 kB of memory in use. ENERGY: 26200 2207.2233 1158.0038 219.0382 6.5982 -29130.3037 3611.4406 0.0000 0.0000 9988.7612 -11939.2384 463.5564 -11811.0426 -11817.1415 458.5200 6199.8843 3278.8893 71194.3365 3228.8543 3209.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26200 WRITING COORDINATES TO DCD FILE AT STEP 26200 WRITING COORDINATES TO RESTART FILE AT STEP 26200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26200 FINISHED WRITING RESTART VELOCITIES TCL: Step 26300, total torque applied: 3701698.72786 TCL: Step 26300, total torque applied: 3726373.07243 TIMING: 26300 CPU: 955.02, 0.0374/step Wall: 1785.15, 0.0691966/step, 1.41661 hours remaining, 7572 kB of memory in use. ENERGY: 26300 2194.1081 1189.6519 219.0988 6.9139 -29193.0384 3664.9575 0.0000 0.0000 9911.1127 -12007.1955 459.9529 -11883.7930 -11871.9159 460.4672 5608.2111 3354.4088 71194.3365 3620.2738 3594.5768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26300 WRITING COORDINATES TO DCD FILE AT STEP 26300 WRITING COORDINATES TO RESTART FILE AT STEP 26300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26300 FINISHED WRITING RESTART VELOCITIES TCL: Step 26400, total torque applied: 3684735.29784 TCL: Step 26400, total torque applied: 3717237.61372 TIMING: 26400 CPU: 958.85, 0.0383/step Wall: 1792.08, 0.0692219/step, 1.4152 hours remaining, 7572 kB of memory in use. ENERGY: 26400 2252.8515 1205.7900 215.7449 5.8739 -29306.8805 3625.1875 0.0000 0.0000 10005.1022 -11996.3304 464.3147 -11870.0061 -11870.0919 461.5781 4807.7784 2984.9778 71194.3365 3197.2682 3193.7316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26400 WRITING COORDINATES TO DCD FILE AT STEP 26400 WRITING COORDINATES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART VELOCITIES TCL: Step 26500, total torque applied: 3656907.54598 TCL: Step 26500, total torque applied: 3711101.09361 TIMING: 26500 CPU: 962.47, 0.0362/step Wall: 1798.89, 0.0681193/step, 1.39077 hours remaining, 7572 kB of memory in use. ENERGY: 26500 2158.7278 1224.3839 219.2808 6.0082 -29245.2288 3693.4196 0.0000 0.0000 9933.4717 -12009.9369 460.9905 -11886.2436 -11876.1417 461.1972 6283.8744 3083.1939 71194.3365 3312.9894 3282.6212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES TCL: Step 26600, total torque applied: 3693719.08471 TCL: Step 26600, total torque applied: 3726971.06861 TIMING: 26600 CPU: 966.16, 0.0369/step Wall: 1805.53, 0.0664567/step, 1.35498 hours remaining, 7572 kB of memory in use. ENERGY: 26600 2155.7618 1248.7576 219.7452 7.7431 -29250.0996 3687.1720 0.0000 0.0000 9874.1240 -12056.7959 458.2363 -11929.8307 -11931.6760 457.4694 7080.8285 3570.1445 71194.3365 3159.3373 3129.9499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26600 WRITING COORDINATES TO DCD FILE AT STEP 26600 WRITING COORDINATES TO RESTART FILE AT STEP 26600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26600 FINISHED WRITING RESTART VELOCITIES TCL: Step 26700, total torque applied: 3686980.26894 TCL: Step 26700, total torque applied: 3709414.85348 TIMING: 26700 CPU: 969.85, 0.0369/step Wall: 1812.31, 0.0677509/step, 1.37948 hours remaining, 7572 kB of memory in use. ENERGY: 26700 2091.5098 1243.2501 211.0402 6.0529 -29141.6404 3599.2129 0.0000 0.0000 9970.2992 -12020.2753 462.6996 -11894.3990 -11893.4259 458.8348 7481.2412 3121.5365 71194.3365 3369.0996 3331.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26700 WRITING COORDINATES TO DCD FILE AT STEP 26700 WRITING COORDINATES TO RESTART FILE AT STEP 26700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26700 FINISHED WRITING RESTART VELOCITIES TCL: Step 26800, total torque applied: 3671533.5235 TCL: Step 26800, total torque applied: 3741261.14032 TIMING: 26800 CPU: 973.46, 0.0361/step Wall: 1819.08, 0.0677415/step, 1.37741 hours remaining, 7572 kB of memory in use. ENERGY: 26800 2121.4321 1241.9189 222.9436 8.6142 -29141.2596 3616.1760 0.0000 0.0000 9838.6655 -12091.5093 456.5907 -11965.8706 -11963.7681 457.4986 7187.0240 2931.3433 71194.3365 3149.0929 3105.8993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26800 WRITING COORDINATES TO DCD FILE AT STEP 26800 WRITING COORDINATES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART VELOCITIES TCL: Step 26900, total torque applied: 3694502.40821 TCL: Step 26900, total torque applied: 3735751.0865 TIMING: 26900 CPU: 977.15, 0.0369/step Wall: 1825.76, 0.0668102/step, 1.35662 hours remaining, 7572 kB of memory in use. ENERGY: 26900 2140.5586 1257.1524 211.3738 9.9350 -28996.6075 3458.6402 0.0000 0.0000 9877.7891 -12041.1584 458.4064 -11916.8329 -11912.0913 456.9162 5639.1946 2163.1768 71194.3365 2694.6245 2662.7430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26900 WRITING COORDINATES TO DCD FILE AT STEP 26900 WRITING COORDINATES TO RESTART FILE AT STEP 26900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26900 FINISHED WRITING RESTART VELOCITIES TCL: Step 27000, total torque applied: 3691214.03566 TCL: Step 27000, total torque applied: 3730690.19117 TIMING: 27000 CPU: 980.92, 0.0377/step Wall: 1832.54, 0.0677636/step, 1.3741 hours remaining, 7572 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: 27000 2158.5620 1256.6754 210.9691 8.1029 -29034.4200 3476.6855 0.0000 0.0000 9841.2967 -12082.1284 456.7128 -11960.2699 -11945.5699 458.9383 5328.1882 2877.3390 71194.3365 2602.3658 2584.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES TCL: Step 27100, total torque applied: 3671039.23554 TCL: Step 27100, total torque applied: 3689222.02861 TIMING: 27100 CPU: 984.58, 0.0366/step Wall: 1839.25, 0.0671191/step, 1.35916 hours remaining, 7572 kB of memory in use. ENERGY: 27100 2205.2605 1190.9586 205.6228 7.9059 -29236.5295 3596.6919 0.0000 0.0000 9846.5573 -12183.5324 456.9570 -12062.5094 -12045.4784 454.7250 4878.9460 2667.6236 71194.3365 2736.2904 2726.4491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27100 WRITING COORDINATES TO DCD FILE AT STEP 27100 WRITING COORDINATES TO RESTART FILE AT STEP 27100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27100 FINISHED WRITING RESTART VELOCITIES TCL: Step 27200, total torque applied: 3727377.41907 TCL: Step 27200, total torque applied: 3622949.85353 TIMING: 27200 CPU: 988.28, 0.037/step Wall: 1846, 0.0674984/step, 1.36497 hours remaining, 7572 kB of memory in use. ENERGY: 27200 2162.1697 1217.5833 221.1608 6.7172 -29187.4112 3580.0792 0.0000 0.0000 9748.8244 -12250.8766 452.4214 -12125.5302 -12122.7000 453.3163 5802.3302 2989.7344 71194.3365 3034.5334 3011.1283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27200 WRITING COORDINATES TO DCD FILE AT STEP 27200 WRITING COORDINATES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART VELOCITIES TCL: Step 27300, total torque applied: 3724799.2488 TCL: Step 27300, total torque applied: 3610398.65161 TIMING: 27300 CPU: 992.01, 0.0373/step Wall: 1852.69, 0.0668719/step, 1.35044 hours remaining, 7572 kB of memory in use. ENERGY: 27300 2122.7935 1224.6389 211.5718 4.6025 -29139.7341 3621.0619 0.0000 0.0000 9806.4816 -12148.5840 455.0972 -12024.2819 -12017.9438 453.3437 6451.3551 3132.1684 71194.3365 3034.5039 2999.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27300 WRITING COORDINATES TO DCD FILE AT STEP 27300 WRITING COORDINATES TO RESTART FILE AT STEP 27300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27300 FINISHED WRITING RESTART VELOCITIES TCL: Step 27400, total torque applied: 3717723.34829 TCL: Step 27400, total torque applied: 3627494.89192 TIMING: 27400 CPU: 995.85, 0.0384/step Wall: 1859.44, 0.0675049/step, 1.36135 hours remaining, 7572 kB of memory in use. ENERGY: 27400 2151.0947 1230.5435 218.0641 6.0146 -29350.6740 3697.5141 0.0000 0.0000 9811.2842 -12236.1589 455.3200 -12105.4936 -12121.4326 455.2380 6960.4710 3008.1399 71194.3365 3241.4006 3210.7247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27400 WRITING COORDINATES TO DCD FILE AT STEP 27400 WRITING COORDINATES TO RESTART FILE AT STEP 27400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27400 FINISHED WRITING RESTART VELOCITIES TCL: Step 27500, total torque applied: 3738925.88166 TCL: Step 27500, total torque applied: 3665324.45978 TIMING: 27500 CPU: 999.45, 0.036/step Wall: 1866.1, 0.0665503/step, 1.34025 hours remaining, 7572 kB of memory in use. ENERGY: 27500 2130.4522 1204.6439 208.6360 5.6621 -29103.9424 3576.6487 0.0000 0.0000 9760.5261 -12217.3734 452.9645 -12089.2252 -12094.3282 453.2593 7180.9511 3066.2299 71194.3365 3074.3826 3032.3834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES TCL: Step 27600, total torque applied: 3718666.48597 TCL: Step 27600, total torque applied: 3654137.59559 TIMING: 27600 CPU: 1003.02, 0.0357/step Wall: 1872.83, 0.0673726/step, 1.35494 hours remaining, 7572 kB of memory in use. ENERGY: 27600 2166.8785 1204.1212 212.6075 7.8720 -29069.9641 3582.0040 0.0000 0.0000 9798.2638 -12098.2171 454.7158 -11968.7597 -11978.3801 455.1935 6971.9565 3040.3214 71194.3365 3144.7368 3113.7711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27600 WRITING COORDINATES TO DCD FILE AT STEP 27600 WRITING COORDINATES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART VELOCITIES TCL: Step 27700, total torque applied: 3701044.33156 TCL: Step 27700, total torque applied: 3646267.47799 TIMING: 27700 CPU: 1006.61, 0.0359/step Wall: 1879.49, 0.0665369/step, 1.33628 hours remaining, 7572 kB of memory in use. ENERGY: 27700 2196.5145 1218.6255 217.2758 7.3459 -29266.0831 3659.0019 0.0000 0.0000 9922.7815 -12044.5381 460.4944 -11917.4655 -11916.8520 457.7154 6551.0727 3184.7072 71194.3365 3090.6538 3053.9233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27700 WRITING COORDINATES TO DCD FILE AT STEP 27700 WRITING COORDINATES TO RESTART FILE AT STEP 27700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27700 FINISHED WRITING RESTART VELOCITIES TCL: Step 27800, total torque applied: 3689384.57828 TCL: Step 27800, total torque applied: 3648533.67446 TIMING: 27800 CPU: 1010.28, 0.0367/step Wall: 1886.46, 0.0697123/step, 1.39812 hours remaining, 7572 kB of memory in use. ENERGY: 27800 2204.2425 1193.9587 203.8544 6.1135 -29139.9843 3665.2756 0.0000 0.0000 9859.5838 -12006.9559 457.5615 -11881.9468 -11874.6725 460.0904 5368.9449 3137.3575 71194.3365 3360.6945 3338.1850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27800 WRITING COORDINATES TO DCD FILE AT STEP 27800 WRITING COORDINATES TO RESTART FILE AT STEP 27800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27800 FINISHED WRITING RESTART VELOCITIES TCL: Step 27900, total torque applied: 3685038.12075 TCL: Step 27900, total torque applied: 3648518.92421 TIMING: 27900 CPU: 1013.93, 0.0365/step Wall: 1893.15, 0.0669228/step, 1.34032 hours remaining, 7572 kB of memory in use. ENERGY: 27900 2225.0983 1224.7661 216.3449 6.8384 -29244.5001 3610.8433 0.0000 0.0000 9892.6018 -12068.0072 459.0938 -11938.5511 -11947.2159 457.3678 5864.9875 3169.7044 71194.3365 3269.5552 3247.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27900 WRITING COORDINATES TO DCD FILE AT STEP 27900 WRITING COORDINATES TO RESTART FILE AT STEP 27900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27900 FINISHED WRITING RESTART VELOCITIES TCL: Step 28000, total torque applied: 3674965.0549 TCL: Step 28000, total torque applied: 3673131.13303 TIMING: 28000 CPU: 1017.64, 0.0371/step Wall: 1900.03, 0.0687557/step, 1.37511 hours remaining, 7572 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: 28000 2181.7411 1216.2270 223.7040 7.9198 -29289.0098 3696.9446 0.0000 0.0000 9889.8435 -12072.6298 458.9658 -11940.9286 -11957.4920 458.2312 6736.9880 3548.2206 71194.3365 3386.8447 3357.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES TCL: Step 28100, total torque applied: 3692392.93063 TCL: Step 28100, total torque applied: 3687981.74922 TIMING: 28100 CPU: 1021.25, 0.0361/step Wall: 1906.58, 0.0655397/step, 1.30897 hours remaining, 7572 kB of memory in use. ENERGY: 28100 2122.5792 1238.7527 220.5714 7.9924 -29125.9914 3686.4299 0.0000 0.0000 9734.7307 -12114.9350 451.7674 -11987.3706 -11987.9679 456.7299 7684.5894 3728.7077 71194.3365 3359.2467 3317.0057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28100 WRITING COORDINATES TO DCD FILE AT STEP 28100 WRITING COORDINATES TO RESTART FILE AT STEP 28100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28100 FINISHED WRITING RESTART VELOCITIES TCL: Step 28200, total torque applied: 3697073.91232 TCL: Step 28200, total torque applied: 3657953.33397 TIMING: 28200 CPU: 1024.9, 0.0365/step Wall: 1913.21, 0.0663142/step, 1.3226 hours remaining, 7572 kB of memory in use. ENERGY: 28200 2184.8257 1232.6750 218.1154 7.6015 -29149.9462 3572.0897 0.0000 0.0000 9847.7195 -12086.9193 457.0109 -11958.5778 -11964.5246 454.0528 6044.1091 2607.0098 71194.3365 3177.5312 3144.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28200 WRITING COORDINATES TO DCD FILE AT STEP 28200 WRITING COORDINATES TO RESTART FILE AT STEP 28200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28200 FINISHED WRITING RESTART VELOCITIES TCL: Step 28300, total torque applied: 3744154.61304 TCL: Step 28300, total torque applied: 3654605.18961 TIMING: 28300 CPU: 1028.59, 0.0369/step Wall: 1920.12, 0.0691255/step, 1.37675 hours remaining, 8028 kB of memory in use. ENERGY: 28300 2192.1488 1224.9460 223.8958 7.0572 -29253.9737 3672.8252 0.0000 0.0000 9868.3493 -12064.7513 457.9683 -11935.6015 -11942.4749 459.4311 6352.9024 3249.5404 71194.3365 3028.5306 2999.3521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28300 WRITING COORDINATES TO DCD FILE AT STEP 28300 WRITING COORDINATES TO RESTART FILE AT STEP 28300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 4.05959 MAX 4.56729 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.05959 MAX 4.56729 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 28400, total torque applied: 3738857.07228 TCL: Step 28400, total torque applied: 3683308.35164 TIMING: 28400 CPU: 1032.31, 0.0372/step Wall: 1927.01, 0.0688916/step, 1.37018 hours remaining, 8028 kB of memory in use. ENERGY: 28400 2209.1887 1177.1319 216.1995 7.9084 -29209.5168 3693.5380 0.0000 0.0000 9865.0762 -12040.4740 457.8164 -11911.9239 -11917.3666 456.7353 6340.4159 3294.8974 71194.3365 3315.1990 3291.4904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28400 WRITING COORDINATES TO DCD FILE AT STEP 28400 WRITING COORDINATES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART VELOCITIES TCL: Step 28500, total torque applied: 3731808.95953 TCL: Step 28500, total torque applied: 3648773.82701 TIMING: 28500 CPU: 1036.07, 0.0376/step Wall: 1933.72, 0.0670517/step, 1.33172 hours remaining, 8028 kB of memory in use. ENERGY: 28500 2209.8554 1217.0550 220.7204 8.2263 -29367.6569 3802.5531 0.0000 0.0000 9851.7364 -12057.5104 457.1973 -11927.7414 -11939.5517 457.4105 7060.8067 3838.2215 71194.3365 3278.6631 3242.9782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES TCL: Step 28600, total torque applied: 3745553.88765 TCL: Step 28600, total torque applied: 3662148.62763 TIMING: 28600 CPU: 1039.84, 0.0377/step Wall: 1940.37, 0.0664864/step, 1.31865 hours remaining, 8028 kB of memory in use. ENERGY: 28600 2208.6260 1163.3165 216.2449 8.0328 -29110.3944 3628.8760 0.0000 0.0000 9817.4833 -12067.8148 455.6077 -11940.7720 -11941.0842 458.1206 6417.6413 3435.7489 71194.3365 3188.4195 3159.2833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28600 WRITING COORDINATES TO DCD FILE AT STEP 28600 WRITING COORDINATES TO RESTART FILE AT STEP 28600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28600 FINISHED WRITING RESTART VELOCITIES TCL: Step 28700, total torque applied: 3730959.63051 TCL: Step 28700, total torque applied: 3670555.5908 TIMING: 28700 CPU: 1043.56, 0.0372/step Wall: 1947.14, 0.0677831/step, 1.34248 hours remaining, 8028 kB of memory in use. ENERGY: 28700 2197.7139 1160.0704 222.7850 6.1177 -29253.8885 3688.1062 0.0000 0.0000 9892.7758 -12086.3196 459.1019 -11960.6540 -11955.0714 460.0739 6470.6767 3190.9763 71194.3365 3282.4357 3244.6417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28700 WRITING COORDINATES TO DCD FILE AT STEP 28700 WRITING COORDINATES TO RESTART FILE AT STEP 28700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28700 FINISHED WRITING RESTART VELOCITIES TCL: Step 28800, total torque applied: 3699311.71442 TCL: Step 28800, total torque applied: 3629859.41811 TIMING: 28800 CPU: 1047.26, 0.037/step Wall: 1953.85, 0.0670083/step, 1.32528 hours remaining, 8028 kB of memory in use. ENERGY: 28800 2228.7658 1261.1981 219.1903 6.4460 -29324.9821 3752.9932 0.0000 0.0000 9768.3843 -12088.0043 453.3291 -11957.0090 -11967.4509 460.9965 6249.9593 3145.0191 71194.3365 3323.6242 3297.1222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28800 WRITING COORDINATES TO DCD FILE AT STEP 28800 WRITING COORDINATES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART VELOCITIES TCL: Step 28900, total torque applied: 3685890.38076 TCL: Step 28900, total torque applied: 3622362.73733 TIMING: 28900 CPU: 1050.93, 0.0367/step Wall: 1960.66, 0.0681871/step, 1.34669 hours remaining, 8028 kB of memory in use. ENERGY: 28900 2200.7635 1202.8720 212.4415 5.9115 -29199.7657 3626.2083 0.0000 0.0000 9811.2995 -12140.2693 455.3207 -12013.0584 -12010.0666 456.5310 6663.0818 2964.2791 71194.3365 3124.4356 3090.9163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28900 WRITING COORDINATES TO DCD FILE AT STEP 28900 WRITING COORDINATES TO RESTART FILE AT STEP 28900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28900 FINISHED WRITING RESTART VELOCITIES TCL: Step 29000, total torque applied: 3683149.39931 TCL: Step 29000, total torque applied: 3645726.0206 TIMING: 29000 CPU: 1054.54, 0.0361/step Wall: 1967.42, 0.0675965/step, 1.33315 hours remaining, 8028 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: 29000 2148.5270 1154.7216 213.9583 7.0380 -29086.6573 3538.1112 0.0000 0.0000 9890.8555 -12133.4457 459.0128 -12004.6664 -12007.8980 458.2350 6672.7145 2769.3842 71194.3365 3034.9033 2998.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES TCL: Step 29100, total torque applied: 3666312.8438 TCL: Step 29100, total torque applied: 3686336.33194 TIMING: 29100 CPU: 1058.16, 0.0362/step Wall: 1974.16, 0.0673905/step, 1.32722 hours remaining, 8028 kB of memory in use. ENERGY: 29100 2194.7683 1207.2234 221.7635 9.2118 -28996.4273 3502.4788 0.0000 0.0000 9787.4887 -12073.4930 454.2157 -11947.1593 -11944.7773 457.3361 6105.6462 2533.8062 71194.3365 2936.9500 2902.0820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29100 WRITING COORDINATES TO DCD FILE AT STEP 29100 WRITING COORDINATES TO RESTART FILE AT STEP 29100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29100 FINISHED WRITING RESTART VELOCITIES TCL: Step 29200, total torque applied: 3704153.48372 TCL: Step 29200, total torque applied: 3668210.41383 TIMING: 29200 CPU: 1061.81, 0.0365/step Wall: 1980.83, 0.0667092/step, 1.31195 hours remaining, 8028 kB of memory in use. ENERGY: 29200 2157.6927 1264.0980 212.5434 7.7933 -29129.0112 3550.2360 0.0000 0.0000 9806.0372 -12130.6106 455.0765 -12009.1655 -11990.0909 453.0762 5445.0347 2947.2623 71194.3365 2500.2995 2483.3146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29200 WRITING COORDINATES TO DCD FILE AT STEP 29200 WRITING COORDINATES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART VELOCITIES TCL: Step 29300, total torque applied: 3738555.02513 TCL: Step 29300, total torque applied: 3654469.26238 TIMING: 29300 CPU: 1065.55, 0.0374/step Wall: 1987.53, 0.0669819/step, 1.31545 hours remaining, 8028 kB of memory in use. ENERGY: 29300 2230.6363 1245.7547 211.7442 7.1662 -29065.4905 3515.9649 0.0000 0.0000 9774.9006 -12079.3237 453.6316 -11952.0086 -11956.0646 456.4566 5428.6443 2633.2795 71194.3365 2698.5234 2679.3542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29300 WRITING COORDINATES TO DCD FILE AT STEP 29300 WRITING COORDINATES TO RESTART FILE AT STEP 29300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29300 FINISHED WRITING RESTART VELOCITIES TCL: Step 29400, total torque applied: 3727859.79435 TCL: Step 29400, total torque applied: 3645787.49249 TIMING: 29400 CPU: 1069.13, 0.0358/step Wall: 1994.2, 0.0666628/step, 1.30733 hours remaining, 8028 kB of memory in use. ENERGY: 29400 2205.7656 1252.1376 216.0231 8.6875 -29121.4449 3483.9255 0.0000 0.0000 9908.7302 -12046.1754 459.8423 -11917.6980 -11924.5082 458.6516 5818.4837 2604.4145 71194.3365 2823.2189 2798.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29400 WRITING COORDINATES TO DCD FILE AT STEP 29400 WRITING COORDINATES TO RESTART FILE AT STEP 29400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29400 FINISHED WRITING RESTART VELOCITIES TCL: Step 29500, total torque applied: 3758201.40283 TCL: Step 29500, total torque applied: 3666225.298 TIMING: 29500 CPU: 1072.83, 0.037/step Wall: 2000.83, 0.066295/step, 1.29828 hours remaining, 8028 kB of memory in use. ENERGY: 29500 2203.3423 1230.7280 222.7475 9.5253 -29122.9381 3574.0322 0.0000 0.0000 9780.8495 -12101.7133 453.9076 -11973.7928 -11976.4344 455.1996 6176.7602 2623.4750 71194.3365 2854.3075 2821.2558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES TCL: Step 29600, total torque applied: 3742517.70413 TCL: Step 29600, total torque applied: 3685017.02404 TIMING: 29600 CPU: 1076.48, 0.0365/step Wall: 2007.58, 0.0675705/step, 1.32138 hours remaining, 8028 kB of memory in use. ENERGY: 29600 2159.8350 1225.0640 206.5403 5.2436 -29125.0857 3535.4276 0.0000 0.0000 9868.3414 -12124.6338 457.9679 -11991.0757 -12016.0950 457.5077 5720.8147 2308.2861 71194.3365 2869.1624 2837.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29600 WRITING COORDINATES TO DCD FILE AT STEP 29600 WRITING COORDINATES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART VELOCITIES TCL: Step 29700, total torque applied: 3702707.83761 TCL: Step 29700, total torque applied: 3733864.44217 TIMING: 29700 CPU: 1080.03, 0.0355/step Wall: 2014.21, 0.0662723/step, 1.29415 hours remaining, 8028 kB of memory in use. ENERGY: 29700 2195.0894 1209.4270 212.0149 8.4065 -29122.5203 3577.8726 0.0000 0.0000 9742.8603 -12176.8496 452.1446 -12046.4850 -12060.6857 452.3849 6510.0607 3031.0915 71194.3365 2700.8092 2674.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29700 WRITING COORDINATES TO DCD FILE AT STEP 29700 WRITING COORDINATES TO RESTART FILE AT STEP 29700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29700 FINISHED WRITING RESTART VELOCITIES TCL: Step 29800, total torque applied: 3756662.78673 TCL: Step 29800, total torque applied: 3657303.1412 TIMING: 29800 CPU: 1083.6, 0.0357/step Wall: 2021.08, 0.0687051/step, 1.33975 hours remaining, 8028 kB of memory in use. ENERGY: 29800 2203.7507 1153.8488 211.8731 3.6650 -29186.6868 3712.3971 0.0000 0.0000 9912.4561 -11988.6961 460.0152 -11858.8491 -11866.4797 458.9241 6997.2918 3330.1426 71194.3365 2903.7052 2874.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29800 WRITING COORDINATES TO DCD FILE AT STEP 29800 WRITING COORDINATES TO RESTART FILE AT STEP 29800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29800 FINISHED WRITING RESTART VELOCITIES TCL: Step 29900, total torque applied: 3748984.97989 TCL: Step 29900, total torque applied: 3677165.80085 TIMING: 29900 CPU: 1087.21, 0.0361/step Wall: 2027.65, 0.0656851/step, 1.27903 hours remaining, 8028 kB of memory in use. ENERGY: 29900 2207.2533 1203.1797 216.3857 6.2038 -29152.7076 3598.9745 0.0000 0.0000 9817.3433 -12103.3672 455.6012 -11976.3811 -11971.2041 456.4618 5885.3694 3164.8442 71194.3365 3208.8648 3182.6661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29900 WRITING COORDINATES TO DCD FILE AT STEP 29900 WRITING COORDINATES TO RESTART FILE AT STEP 29900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29900 FINISHED WRITING RESTART VELOCITIES TCL: Step 30000, total torque applied: 3730130.283 TCL: Step 30000, total torque applied: 3684141.24599 TIMING: 30000 CPU: 1090.82, 0.0361/step Wall: 2034.33, 0.0668028/step, 1.29894 hours remaining, 8028 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: 30000 2266.2026 1187.7259 226.7080 6.0524 -29236.1642 3639.9412 0.0000 0.0000 9824.2892 -12085.2450 455.9236 -11955.0939 -11960.8800 457.4597 5345.4249 3030.5772 71194.3365 3077.4586 3069.8772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES TCL: Step 30100, total torque applied: 3674832.58966 TCL: Step 30100, total torque applied: 3672689.93034 TIMING: 30100 CPU: 1094.51, 0.0369/step Wall: 2040.98, 0.0665097/step, 1.2914 hours remaining, 8028 kB of memory in use. ENERGY: 30100 2195.2059 1197.3102 219.2971 8.4063 -29009.4413 3491.2227 0.0000 0.0000 9696.4297 -12201.5695 449.9899 -12077.0955 -12063.6621 454.9316 5277.4227 2534.1872 71194.3365 2703.5165 2674.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30100 WRITING COORDINATES TO DCD FILE AT STEP 30100 WRITING COORDINATES TO RESTART FILE AT STEP 30100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30100 FINISHED WRITING RESTART VELOCITIES TCL: Step 30200, total torque applied: 3724723.80948 TCL: Step 30200, total torque applied: 3681081.23604 TIMING: 30200 CPU: 1098.15, 0.0364/step Wall: 2047.68, 0.0669861/step, 1.29879 hours remaining, 8028 kB of memory in use. ENERGY: 30200 2223.4098 1187.5085 217.1928 6.8940 -29060.8051 3625.0400 0.0000 0.0000 9827.8262 -11972.9338 456.0877 -11844.4020 -11848.0730 452.4539 6287.9442 2924.0490 71194.3365 2690.1501 2663.7754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30200 WRITING COORDINATES TO DCD FILE AT STEP 30200 WRITING COORDINATES TO RESTART FILE AT STEP 30200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30200 FINISHED WRITING RESTART VELOCITIES TCL: Step 30300, total torque applied: 3751892.47803 TCL: Step 30300, total torque applied: 3686821.4523 TIMING: 30300 CPU: 1101.72, 0.0357/step Wall: 2054.37, 0.0668489/step, 1.29427 hours remaining, 8028 kB of memory in use. ENERGY: 30300 2160.2346 1224.2629 212.3188 7.4978 -29085.7081 3526.9772 0.0000 0.0000 9886.0592 -12068.3576 458.7902 -11940.5295 -11939.8617 454.6402 7111.4308 2749.2462 71194.3365 2791.1490 2748.6387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30300 WRITING COORDINATES TO DCD FILE AT STEP 30300 WRITING COORDINATES TO RESTART FILE AT STEP 30300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30300 FINISHED WRITING RESTART VELOCITIES TCL: Step 30400, total torque applied: 3740377.66686 TCL: Step 30400, total torque applied: 3683843.58802 TIMING: 30400 CPU: 1105.34, 0.0362/step Wall: 2061.09, 0.0672767/step, 1.30068 hours remaining, 8028 kB of memory in use. ENERGY: 30400 2114.0321 1222.1884 209.2343 4.7323 -29225.6388 3638.2041 0.0000 0.0000 9902.8522 -12134.3955 459.5695 -12008.0668 -12001.2105 458.1465 7129.9638 3119.6519 71194.3365 3073.1045 3040.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30400 WRITING COORDINATES TO DCD FILE AT STEP 30400 WRITING COORDINATES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART VELOCITIES TCL: Step 30500, total torque applied: 3775864.29032 TCL: Step 30500, total torque applied: 3710682.69555 TIMING: 30500 CPU: 1108.81, 0.0347/step Wall: 2067.65, 0.0655638/step, 1.26575 hours remaining, 8028 kB of memory in use. ENERGY: 30500 2236.9271 1229.8551 217.5638 6.8757 -29387.2614 3740.5054 0.0000 0.0000 9895.2550 -12060.2793 459.2169 -11933.8399 -11927.4266 459.1065 6635.7302 3360.8219 71194.3365 3167.2835 3132.6941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES TCL: Step 30600, total torque applied: 3768052.65535 TCL: Step 30600, total torque applied: 3715617.06406 TIMING: 30600 CPU: 1112.4, 0.0359/step Wall: 2074.38, 0.067333/step, 1.29803 hours remaining, 8028 kB of memory in use. ENERGY: 30600 2238.3448 1239.6037 210.1064 4.9134 -29079.4576 3586.7707 0.0000 0.0000 9845.8092 -11953.9094 456.9223 -11823.5256 -11831.4484 459.9702 5265.1730 2853.4223 71194.3365 3059.6053 3040.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30600 WRITING COORDINATES TO DCD FILE AT STEP 30600 WRITING COORDINATES TO RESTART FILE AT STEP 30600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30600 FINISHED WRITING RESTART VELOCITIES TCL: Step 30700, total torque applied: 3756384.90108 TCL: Step 30700, total torque applied: 3686245.61909 TIMING: 30700 CPU: 1115.94, 0.0354/step Wall: 2081.05, 0.0667058/step, 1.28409 hours remaining, 8028 kB of memory in use. ENERGY: 30700 2218.3182 1228.2873 211.4090 4.0202 -28992.2475 3472.8896 0.0000 0.0000 9974.6491 -11882.6742 462.9014 -11757.8661 -11749.2934 458.6371 5659.7339 2594.2746 71194.3365 2677.6011 2653.9572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30700 WRITING COORDINATES TO DCD FILE AT STEP 30700 WRITING COORDINATES TO RESTART FILE AT STEP 30700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30700 FINISHED WRITING RESTART VELOCITIES TCL: Step 30800, total torque applied: 3757951.53925 TCL: Step 30800, total torque applied: 3711446.48627 TIMING: 30800 CPU: 1119.42, 0.0348/step Wall: 2087.79, 0.0673357/step, 1.29434 hours remaining, 8028 kB of memory in use. ENERGY: 30800 2187.9571 1178.0485 203.1791 6.2371 -28901.2275 3482.2864 0.0000 0.0000 10050.5227 -11792.9966 466.4226 -11665.5094 -11664.9378 462.9108 5764.3133 2637.5103 71194.3365 2886.7651 2857.0500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30800 WRITING COORDINATES TO DCD FILE AT STEP 30800 WRITING COORDINATES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART VELOCITIES TCL: Step 30900, total torque applied: 3740951.97031 TCL: Step 30900, total torque applied: 3704114.99401 TIMING: 30900 CPU: 1123, 0.0358/step Wall: 2094.49, 0.0670565/step, 1.28711 hours remaining, 8028 kB of memory in use. ENERGY: 30900 2196.5578 1197.8096 212.2442 4.6455 -29042.4870 3637.2771 0.0000 0.0000 10016.3690 -11777.5838 464.8376 -11650.3046 -11650.1849 462.6948 6709.8583 3100.5531 71194.3365 3069.0544 3046.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30900 WRITING COORDINATES TO DCD FILE AT STEP 30900 WRITING COORDINATES TO RESTART FILE AT STEP 30900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30900 FINISHED WRITING RESTART VELOCITIES TCL: Step 31000, total torque applied: 3791199.56391 TCL: Step 31000, total torque applied: 3660270.35794 TIMING: 31000 CPU: 1126.53, 0.0353/step Wall: 2101.25, 0.0675339/step, 1.2944 hours remaining, 8028 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: 31000 2191.2621 1220.3420 218.8502 5.2629 -28962.5141 3603.8708 0.0000 0.0000 9978.5418 -11744.3842 463.0821 -11616.5166 -11615.3676 464.5269 7355.1763 3510.8417 71194.3365 3323.4777 3278.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES TCL: Step 31100, total torque applied: 3797755.98418 TCL: Step 31100, total torque applied: 3633748.68474 TIMING: 31100 CPU: 1130.26, 0.0373/step Wall: 2107.91, 0.0666173/step, 1.27498 hours remaining, 8028 kB of memory in use. ENERGY: 31100 2255.8005 1192.5324 210.1281 7.5472 -29027.8358 3702.8101 0.0000 0.0000 9963.4717 -11695.5458 462.3827 -11566.0181 -11573.1710 464.4955 6562.7597 3769.4179 71194.3365 3376.3385 3351.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31100 WRITING COORDINATES TO DCD FILE AT STEP 31100 WRITING COORDINATES TO RESTART FILE AT STEP 31100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31100 FINISHED WRITING RESTART VELOCITIES TCL: Step 31200, total torque applied: 3810399.26434 TCL: Step 31200, total torque applied: 3638468.22657 TIMING: 31200 CPU: 1133.93, 0.0367/step Wall: 2114.63, 0.0672052/step, 1.28437 hours remaining, 8028 kB of memory in use. ENERGY: 31200 2258.9651 1214.5835 220.5650 7.3403 -29064.2265 3586.6678 0.0000 0.0000 9971.4252 -11804.6796 462.7518 -11676.8244 -11675.1709 462.3955 5133.4423 2958.1446 71194.3365 3119.3566 3114.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31200 WRITING COORDINATES TO DCD FILE AT STEP 31200 WRITING COORDINATES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART VELOCITIES TCL: Step 31300, total torque applied: 3817497.35875 TCL: Step 31300, total torque applied: 3671311.22445 TIMING: 31300 CPU: 1137.46, 0.0353/step Wall: 2121.31, 0.0667814/step, 1.27441 hours remaining, 8028 kB of memory in use. ENERGY: 31300 2271.3449 1247.4346 218.3624 8.1090 -29090.0746 3654.0151 0.0000 0.0000 9949.5212 -11741.2873 461.7353 -11611.2087 -11617.5070 464.0541 5450.5286 3103.2727 71194.3365 3308.4659 3292.6434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31300 WRITING COORDINATES TO DCD FILE AT STEP 31300 WRITING COORDINATES TO RESTART FILE AT STEP 31300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31300 FINISHED WRITING RESTART VELOCITIES TCL: Step 31400, total torque applied: 3840715.74159 TCL: Step 31400, total torque applied: 3688351.02293 TIMING: 31400 CPU: 1140.99, 0.0353/step Wall: 2128.05, 0.0673986/step, 1.28432 hours remaining, 8028 kB of memory in use. ENERGY: 31400 2246.2617 1186.8502 205.1799 6.3414 -29006.6125 3585.1061 0.0000 0.0000 10065.9209 -11710.9522 467.1372 -11581.4036 -11586.9930 464.8710 6077.4133 3255.5058 71194.3365 3279.1844 3250.8613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31400 WRITING COORDINATES TO DCD FILE AT STEP 31400 WRITING COORDINATES TO RESTART FILE AT STEP 31400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31400 FINISHED WRITING RESTART VELOCITIES TCL: Step 31500, total torque applied: 3808152.82573 TCL: Step 31500, total torque applied: 3727230.26398 TIMING: 31500 CPU: 1144.46, 0.0347/step Wall: 2134.94, 0.0689147/step, 1.31129 hours remaining, 8028 kB of memory in use. ENERGY: 31500 2231.8874 1222.3265 214.1260 9.5297 -29042.6180 3722.6413 0.0000 0.0000 10096.9122 -11545.1947 468.5754 -11412.8367 -11428.4769 470.0282 7075.7118 3688.0557 71194.3365 3528.9311 3506.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES TCL: Step 31600, total torque applied: 3777113.28097 TCL: Step 31600, total torque applied: 3735958.87242 TIMING: 31600 CPU: 1148.07, 0.0361/step Wall: 2141.69, 0.0674916/step, 1.28234 hours remaining, 8028 kB of memory in use. ENERGY: 31600 2191.7576 1226.8640 220.4532 8.1682 -28966.2916 3626.6267 0.0000 0.0000 10043.0532 -11649.3686 466.0759 -11517.6155 -11528.2734 470.1696 7420.0057 3323.4410 71194.3365 3557.5176 3534.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31600 WRITING COORDINATES TO DCD FILE AT STEP 31600 WRITING COORDINATES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART VELOCITIES TCL: Step 31700, total torque applied: 3752794.66294 TCL: Step 31700, total torque applied: 3691629.49648 TIMING: 31700 CPU: 1151.71, 0.0364/step Wall: 2148.32, 0.0663758/step, 1.2593 hours remaining, 8028 kB of memory in use. ENERGY: 31700 2161.4316 1199.8937 224.9253 9.7881 -29232.6860 3784.5389 0.0000 0.0000 10005.9461 -11846.1623 464.3539 -11718.7358 -11712.4438 464.8060 8342.6452 3741.0204 71194.3365 3665.0093 3626.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31700 WRITING COORDINATES TO DCD FILE AT STEP 31700 WRITING COORDINATES TO RESTART FILE AT STEP 31700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31700 FINISHED WRITING RESTART VELOCITIES TCL: Step 31800, total torque applied: 3820067.305 TCL: Step 31800, total torque applied: 3689348.4479 TIMING: 31800 CPU: 1155.38, 0.0367/step Wall: 2155.15, 0.0682806/step, 1.29354 hours remaining, 8028 kB of memory in use. ENERGY: 31800 2202.8120 1232.6098 207.2719 6.1637 -29150.9594 3583.3043 0.0000 0.0000 10114.0350 -11804.7629 469.3700 -11676.3641 -11675.7738 461.6564 7019.9988 3371.1310 71194.3365 3504.7442 3479.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31800 WRITING COORDINATES TO DCD FILE AT STEP 31800 WRITING COORDINATES TO RESTART FILE AT STEP 31800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31800 FINISHED WRITING RESTART VELOCITIES TCL: Step 31900, total torque applied: 3833812.0297 TCL: Step 31900, total torque applied: 3699186.4352 TIMING: 31900 CPU: 1159.11, 0.0373/step Wall: 2161.9, 0.0674781/step, 1.27646 hours remaining, 8028 kB of memory in use. ENERGY: 31900 2271.1618 1251.6567 218.3783 6.6142 -29147.3592 3610.8534 0.0000 0.0000 9850.3619 -11938.3328 457.1335 -11807.4516 -11814.4714 462.9607 5676.4118 3452.8544 71194.3365 3232.3715 3221.9730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31900 WRITING COORDINATES TO DCD FILE AT STEP 31900 WRITING COORDINATES TO RESTART FILE AT STEP 31900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31900 FINISHED WRITING RESTART VELOCITIES TCL: Step 32000, total torque applied: 3835519.00255 TCL: Step 32000, total torque applied: 3709432.7152 TIMING: 32000 CPU: 1162.73, 0.0362/step Wall: 2168.62, 0.0672332/step, 1.26996 hours remaining, 8028 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: 32000 2244.9499 1275.4990 210.0699 5.2653 -29062.9733 3476.8037 0.0000 0.0000 10003.2026 -11847.1829 464.2265 -11718.1728 -11717.2041 464.8225 5285.1935 2683.9464 71194.3365 3139.2883 3134.5817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES TCL: Step 32100, total torque applied: 3816189.7461 TCL: Step 32100, total torque applied: 3724177.40321 TIMING: 32100 CPU: 1166.26, 0.0353/step Wall: 2175.15, 0.0652627/step, 1.23093 hours remaining, 8028 kB of memory in use. ENERGY: 32100 2220.2932 1271.9253 223.2694 8.2494 -29141.0896 3585.7608 0.0000 0.0000 9926.6261 -11904.9655 460.6728 -11773.6188 -11782.3222 463.1320 6835.4245 3073.9377 71194.3365 2812.7121 2793.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32100 WRITING COORDINATES TO DCD FILE AT STEP 32100 WRITING COORDINATES TO RESTART FILE AT STEP 32100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32100 FINISHED WRITING RESTART VELOCITIES TCL: Step 32200, total torque applied: 3783935.89595 TCL: Step 32200, total torque applied: 3745130.10242 TIMING: 32200 CPU: 1170.08, 0.0382/step Wall: 2181.72, 0.0657269/step, 1.23786 hours remaining, 8028 kB of memory in use. ENERGY: 32200 2182.0301 1291.9799 213.1751 6.1182 -29054.9306 3555.2555 0.0000 0.0000 9893.5878 -11912.7840 459.1396 -11783.4745 -11787.5985 461.5177 6657.0240 2708.9829 71194.3365 2951.7179 2913.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32200 WRITING COORDINATES TO DCD FILE AT STEP 32200 WRITING COORDINATES TO RESTART FILE AT STEP 32200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32200 FINISHED WRITING RESTART VELOCITIES TCL: Step 32300, total torque applied: 3788701.61353 TCL: Step 32300, total torque applied: 3744461.24893 TIMING: 32300 CPU: 1173.72, 0.0364/step Wall: 2188.56, 0.0684023/step, 1.28634 hours remaining, 8028 kB of memory in use. ENERGY: 32300 2159.5921 1337.8783 213.3761 8.7687 -28947.0023 3445.8352 0.0000 0.0000 9943.8645 -11837.6873 461.4728 -11710.3153 -11708.4665 461.7548 5845.2385 2686.1158 71194.3365 2611.3339 2584.3501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32300 WRITING COORDINATES TO DCD FILE AT STEP 32300 WRITING COORDINATES TO RESTART FILE AT STEP 32300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 4.06506 MAX 4.59576 MSGS: TOTAL 10 MAXC 2 MAXP 5 None Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.06506 MAX 4.59576 MSGS: TOTAL 10 MAXC 2 MAXP 5 Refine TCL: Step 32400, total torque applied: 3789551.52261 TCL: Step 32400, total torque applied: 3702849.24872 TIMING: 32400 CPU: 1177.44, 0.0372/step Wall: 2195.47, 0.0690977/step, 1.2975 hours remaining, 8028 kB of memory in use. ENERGY: 32400 2215.8035 1248.3609 215.0671 8.6116 -28935.1461 3547.6782 0.0000 0.0000 9934.2768 -11765.3480 461.0278 -11638.9491 -11634.2248 461.1746 5911.0812 3126.3852 71194.3365 2943.7716 2930.1669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32400 WRITING COORDINATES TO DCD FILE AT STEP 32400 WRITING COORDINATES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART VELOCITIES TCL: Step 32500, total torque applied: 3775163.53213 TCL: Step 32500, total torque applied: 3694204.46182 TIMING: 32500 CPU: 1181.12, 0.0368/step Wall: 2202.12, 0.0664565/step, 1.24606 hours remaining, 8028 kB of memory in use. ENERGY: 32500 2213.6728 1259.9340 215.3738 8.3182 -28950.9204 3564.4500 0.0000 0.0000 9960.4310 -11728.7407 462.2416 -11603.1705 -11593.8304 464.8153 6631.6561 3112.0507 71194.3365 3098.0882 3070.3405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES TCL: Step 32600, total torque applied: 3776854.40688 TCL: Step 32600, total torque applied: 3699039.18463 TIMING: 32600 CPU: 1184.76, 0.0364/step Wall: 2208.81, 0.0669257/step, 1.253 hours remaining, 8028 kB of memory in use. ENERGY: 32600 2204.6469 1255.5070 217.6291 7.9317 -28951.8032 3533.4427 0.0000 0.0000 9905.6891 -11826.9567 459.7012 -11699.8362 -11698.7456 464.2025 5961.9535 3031.0237 71194.3365 2932.9371 2899.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32600 WRITING COORDINATES TO DCD FILE AT STEP 32600 WRITING COORDINATES TO RESTART FILE AT STEP 32600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32600 FINISHED WRITING RESTART VELOCITIES TCL: Step 32700, total torque applied: 3766984.05437 TCL: Step 32700, total torque applied: 3698225.20965 TIMING: 32700 CPU: 1188.3, 0.0354/step Wall: 2215.4, 0.065853/step, 1.23109 hours remaining, 8028 kB of memory in use. ENERGY: 32700 2167.1623 1249.8894 211.2497 7.2757 -28998.5128 3545.5428 0.0000 0.0000 9952.6427 -11864.7501 461.8802 -11739.4141 -11732.3138 460.6229 5704.0046 2891.7284 71194.3365 2982.3363 2965.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32700 WRITING COORDINATES TO DCD FILE AT STEP 32700 WRITING COORDINATES TO RESTART FILE AT STEP 32700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32700 FINISHED WRITING RESTART VELOCITIES TCL: Step 32800, total torque applied: 3738564.22761 TCL: Step 32800, total torque applied: 3735137.77164 TIMING: 32800 CPU: 1191.81, 0.0351/step Wall: 2221.95, 0.0655794/step, 1.22415 hours remaining, 8028 kB of memory in use. ENERGY: 32800 2159.0010 1285.0667 209.6344 7.0333 -29020.5921 3604.2592 0.0000 0.0000 9966.4712 -11789.1264 462.5219 -11662.2328 -11662.6699 463.2054 6390.4181 3318.1712 71194.3365 3042.9336 3025.5198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32800 WRITING COORDINATES TO DCD FILE AT STEP 32800 WRITING COORDINATES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART VELOCITIES TCL: Step 32900, total torque applied: 3703436.06375 TCL: Step 32900, total torque applied: 3709030.15351 TIMING: 32900 CPU: 1195.59, 0.0378/step Wall: 2228.68, 0.0672536/step, 1.25353 hours remaining, 8028 kB of memory in use. ENERGY: 32900 2143.7308 1237.8627 223.4382 8.9559 -29061.7161 3661.5407 0.0000 0.0000 10183.5394 -11602.6483 472.5956 -11474.5160 -11478.2118 468.8770 7466.3439 3537.5635 71194.3365 3609.6382 3584.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32900 WRITING COORDINATES TO DCD FILE AT STEP 32900 WRITING COORDINATES TO RESTART FILE AT STEP 32900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32900 FINISHED WRITING RESTART VELOCITIES TCL: Step 33000, total torque applied: 3721170.65305 TCL: Step 33000, total torque applied: 3717894.03422 TIMING: 33000 CPU: 1199.2, 0.0361/step Wall: 2235.21, 0.0653193/step, 1.21566 hours remaining, 8028 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: 33000 2152.4103 1220.6384 212.4546 6.1117 -29131.5129 3607.8801 0.0000 0.0000 10299.8688 -11632.1489 477.9942 -11508.9172 -11492.4845 471.3958 6514.1526 3263.7862 71194.3365 3425.6963 3388.2270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES TCL: Step 33100, total torque applied: 3701786.41772 TCL: Step 33100, total torque applied: 3718491.8718 TIMING: 33100 CPU: 1202.75, 0.0355/step Wall: 2241.88, 0.0666511/step, 1.2386 hours remaining, 8028 kB of memory in use. ENERGY: 33100 2186.6715 1249.1084 215.9891 8.8227 -29004.5460 3616.6488 0.0000 0.0000 9883.3113 -11843.9942 458.6627 -11717.5756 -11715.4211 467.9108 5575.5008 3316.0656 71194.3365 3290.9474 3280.2032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33100 WRITING COORDINATES TO DCD FILE AT STEP 33100 WRITING COORDINATES TO RESTART FILE AT STEP 33100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33100 FINISHED WRITING RESTART VELOCITIES TCL: Step 33200, total torque applied: 3680766.51049 TCL: Step 33200, total torque applied: 3713854.87752 TIMING: 33200 CPU: 1206.3, 0.0355/step Wall: 2248.37, 0.0649423/step, 1.20504 hours remaining, 8028 kB of memory in use. ENERGY: 33200 2213.5811 1217.6734 220.4336 9.4668 -29175.1091 3652.9377 0.0000 0.0000 9900.4532 -11960.5634 459.4582 -11833.9029 -11829.3787 462.2103 5798.3535 2588.8805 71194.3365 3207.5921 3189.9533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33200 WRITING COORDINATES TO DCD FILE AT STEP 33200 WRITING COORDINATES TO RESTART FILE AT STEP 33200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33200 FINISHED WRITING RESTART VELOCITIES TCL: Step 33300, total torque applied: 3634430.15461 TCL: Step 33300, total torque applied: 3679771.46926 TIMING: 33300 CPU: 1209.96, 0.0366/step Wall: 2254.91, 0.0654325/step, 1.21232 hours remaining, 8028 kB of memory in use. ENERGY: 33300 2141.0604 1238.4710 214.3701 7.1566 -29132.7201 3676.3293 0.0000 0.0000 9858.8401 -11996.4926 457.5270 -11870.5434 -11865.3865 456.5638 7020.1528 3452.7684 71194.3365 3398.4220 3367.4419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33300 WRITING COORDINATES TO DCD FILE AT STEP 33300 WRITING COORDINATES TO RESTART FILE AT STEP 33300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33300 FINISHED WRITING RESTART VELOCITIES TCL: Step 33400, total torque applied: 3630290.15406 TCL: Step 33400, total torque applied: 3666499.49933 TIMING: 33400 CPU: 1213.58, 0.0362/step Wall: 2261.67, 0.0675929/step, 1.25047 hours remaining, 8028 kB of memory in use. ENERGY: 33400 2164.6394 1278.5605 209.7362 9.2107 -29121.4542 3623.7319 0.0000 0.0000 9901.5873 -11933.9881 459.5108 -11803.7386 -11815.6594 456.9062 7284.5003 3353.5595 71194.3365 3044.0827 3008.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33400 WRITING COORDINATES TO DCD FILE AT STEP 33400 WRITING COORDINATES TO RESTART FILE AT STEP 33400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33400 FINISHED WRITING RESTART VELOCITIES TCL: Step 33500, total torque applied: 3674837.94467 TCL: Step 33500, total torque applied: 3663289.73699 TIMING: 33500 CPU: 1217.12, 0.0354/step Wall: 2268.26, 0.0658767/step, 1.21689 hours remaining, 8028 kB of memory in use. ENERGY: 33500 2132.1088 1227.8846 210.0396 6.7106 -29106.1206 3655.1177 0.0000 0.0000 9882.6332 -11991.6260 458.6312 -11864.7134 -11863.0095 455.7198 7264.9749 3637.2117 71194.3365 3314.4579 3286.9846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES TCL: Step 33600, total torque applied: 3657970.03532 TCL: Step 33600, total torque applied: 3658837.92781 TIMING: 33600 CPU: 1220.68, 0.0356/step Wall: 2274.83, 0.0656774/step, 1.21138 hours remaining, 8028 kB of memory in use. ENERGY: 33600 2176.6783 1166.7891 213.0650 6.2028 -28966.2416 3600.5687 0.0000 0.0000 9874.6846 -11928.2531 458.2623 -11804.1408 -11792.7183 459.5241 6730.3243 3082.1048 71194.3365 3267.3641 3241.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33600 WRITING COORDINATES TO DCD FILE AT STEP 33600 WRITING COORDINATES TO RESTART FILE AT STEP 33600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33600 FINISHED WRITING RESTART VELOCITIES TCL: Step 33700, total torque applied: 3674760.17592 TCL: Step 33700, total torque applied: 3651473.12988 TIMING: 33700 CPU: 1224.13, 0.0345/step Wall: 2281.3, 0.0646676/step, 1.19096 hours remaining, 8028 kB of memory in use. ENERGY: 33700 2144.0523 1223.8251 214.0523 8.8355 -29009.2364 3549.9895 0.0000 0.0000 9839.9480 -12028.5337 456.6503 -11902.8223 -11898.5122 456.4258 6317.7821 3207.4642 71194.3365 3087.3277 3061.6165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33700 WRITING COORDINATES TO DCD FILE AT STEP 33700 WRITING COORDINATES TO RESTART FILE AT STEP 33700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33700 FINISHED WRITING RESTART VELOCITIES TCL: Step 33800, total torque applied: 3674252.71083 TCL: Step 33800, total torque applied: 3665814.70748 TIMING: 33800 CPU: 1227.64, 0.0351/step Wall: 2287.89, 0.0659416/step, 1.21259 hours remaining, 8028 kB of memory in use. ENERGY: 33800 2173.5272 1252.8636 210.4651 5.2331 -29059.8642 3526.9054 0.0000 0.0000 9821.7436 -12069.1261 455.8054 -11943.3768 -11940.6700 458.2594 5493.6283 2763.2137 71194.3365 2745.2539 2732.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33800 WRITING COORDINATES TO DCD FILE AT STEP 33800 WRITING COORDINATES TO RESTART FILE AT STEP 33800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33800 FINISHED WRITING RESTART VELOCITIES TCL: Step 33900, total torque applied: 3659737.53238 TCL: Step 33900, total torque applied: 3662387.8676 TIMING: 33900 CPU: 1231.25, 0.0361/step Wall: 2294.42, 0.0652827/step, 1.19866 hours remaining, 8028 kB of memory in use. ENERGY: 33900 2171.9897 1277.5032 221.1818 10.5213 -28992.8343 3430.4236 0.0000 0.0000 9883.3525 -11997.8621 458.6646 -11872.3931 -11869.5358 457.0390 5510.2420 2373.5984 71194.3365 2852.6808 2824.6774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33900 WRITING COORDINATES TO DCD FILE AT STEP 33900 WRITING COORDINATES TO RESTART FILE AT STEP 33900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33900 FINISHED WRITING RESTART VELOCITIES TCL: Step 34000, total torque applied: 3685815.4979 TCL: Step 34000, total torque applied: 3698736.73784 TIMING: 34000 CPU: 1234.87, 0.0362/step Wall: 2300.93, 0.0651013/step, 1.19352 hours remaining, 8028 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: 34000 2146.9081 1238.2196 207.7705 4.4319 -28956.9206 3466.1549 0.0000 0.0000 9962.1378 -11931.2979 462.3208 -11806.7823 -11797.4588 458.1924 5785.1503 2736.9848 71194.3365 2737.5315 2715.0429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES TCL: Step 34100, total torque applied: 3720531.84625 TCL: Step 34100, total torque applied: 3720445.64558 TIMING: 34100 CPU: 1238.44, 0.0357/step Wall: 2307.48, 0.0654723/step, 1.19851 hours remaining, 8028 kB of memory in use. ENERGY: 34100 2210.2612 1225.3161 216.9860 5.8044 -29039.9691 3563.8735 0.0000 0.0000 9975.4060 -11842.3219 462.9366 -11716.1172 -11713.1421 462.1802 7063.1500 3092.9721 71194.3365 2965.1692 2938.8926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34100 WRITING COORDINATES TO DCD FILE AT STEP 34100 WRITING COORDINATES TO RESTART FILE AT STEP 34100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34100 FINISHED WRITING RESTART VELOCITIES TCL: Step 34200, total torque applied: 3734727.39648 TCL: Step 34200, total torque applied: 3738571.48588 TIMING: 34200 CPU: 1242.04, 0.036/step Wall: 2314.18, 0.0670115/step, 1.22482 hours remaining, 8028 kB of memory in use. ENERGY: 34200 2160.6181 1238.2604 216.0735 9.8580 -28910.1042 3590.5040 0.0000 0.0000 9799.5553 -11895.2350 454.7757 -11762.4229 -11781.8489 462.4180 7050.1138 3189.0562 71194.3365 3186.5768 3149.1086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34200 WRITING COORDINATES TO DCD FILE AT STEP 34200 WRITING COORDINATES TO RESTART FILE AT STEP 34200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34200 FINISHED WRITING RESTART VELOCITIES TCL: Step 34300, total torque applied: 3702198.13346 TCL: Step 34300, total torque applied: 3747852.14265 TIMING: 34300 CPU: 1245.75, 0.0371/step Wall: 2320.73, 0.0654998/step, 1.19537 hours remaining, 8028 kB of memory in use. ENERGY: 34300 2198.0948 1191.8630 219.5505 9.2876 -28899.8573 3470.1080 0.0000 0.0000 10047.0729 -11763.8804 466.2625 -11634.3535 -11644.0617 463.1836 5993.6837 2695.4502 71194.3365 2858.5572 2834.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34300 WRITING COORDINATES TO DCD FILE AT STEP 34300 WRITING COORDINATES TO RESTART FILE AT STEP 34300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34300 FINISHED WRITING RESTART VELOCITIES TCL: Step 34400, total torque applied: 3727541.94882 TCL: Step 34400, total torque applied: 3770304.5921 TIMING: 34400 CPU: 1249.46, 0.0371/step Wall: 2327.32, 0.0659253/step, 1.20131 hours remaining, 8028 kB of memory in use. ENERGY: 34400 2185.3916 1155.4445 223.2620 9.2845 -29005.8743 3638.1903 0.0000 0.0000 9933.4468 -11860.8545 460.9893 -11733.4369 -11734.1657 463.7549 6729.9844 3583.6539 71194.3365 3366.5440 3341.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34400 WRITING COORDINATES TO DCD FILE AT STEP 34400 WRITING COORDINATES TO RESTART FILE AT STEP 34400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34400 FINISHED WRITING RESTART VELOCITIES TCL: Step 34500, total torque applied: 3761171.67776 TCL: Step 34500, total torque applied: 3683747.99504 TIMING: 34500 CPU: 1253.07, 0.0361/step Wall: 2333.87, 0.0654584/step, 1.19098 hours remaining, 8028 kB of memory in use. ENERGY: 34500 2182.7491 1172.8876 220.7120 7.4317 -29131.6732 3688.8961 0.0000 0.0000 10098.0853 -11760.9115 468.6298 -11637.2818 -11625.0618 463.9747 6596.4059 3687.9794 71194.3365 3739.3765 3722.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES TCL: Step 34600, total torque applied: 3787744.09208 TCL: Step 34600, total torque applied: 3696501.38722 TIMING: 34600 CPU: 1256.82, 0.0375/step Wall: 2340.48, 0.0661128/step, 1.20105 hours remaining, 8028 kB of memory in use. ENERGY: 34600 2219.1975 1187.1091 216.8027 7.6297 -29067.2372 3684.2914 0.0000 0.0000 9962.1597 -11790.0471 462.3218 -11665.7050 -11655.6794 463.6557 7047.4414 3799.6328 71194.3365 3587.0974 3557.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34600 WRITING COORDINATES TO DCD FILE AT STEP 34600 WRITING COORDINATES TO RESTART FILE AT STEP 34600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34600 FINISHED WRITING RESTART VELOCITIES TCL: Step 34700, total torque applied: 3758185.52054 TCL: Step 34700, total torque applied: 3725621.96177 TIMING: 34700 CPU: 1260.39, 0.0357/step Wall: 2347.07, 0.0659799/step, 1.1968 hours remaining, 8028 kB of memory in use. ENERGY: 34700 2208.2738 1213.9857 205.1695 6.5414 -28928.4209 3423.1418 0.0000 0.0000 10102.1655 -11769.1431 468.8192 -11644.6082 -11633.2479 466.1984 5659.2135 2522.1654 71194.3365 3315.5006 3281.7700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34700 WRITING COORDINATES TO DCD FILE AT STEP 34700 WRITING COORDINATES TO RESTART FILE AT STEP 34700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34700 FINISHED WRITING RESTART VELOCITIES TCL: Step 34800, total torque applied: 3749229.99999 TCL: Step 34800, total torque applied: 3744187.72592 TIMING: 34800 CPU: 1264.11, 0.0372/step Wall: 2353.58, 0.0650633/step, 1.17837 hours remaining, 8028 kB of memory in use. ENERGY: 34800 2253.6039 1221.1156 207.0342 6.8757 -29001.3372 3552.1320 0.0000 0.0000 10022.1185 -11738.4572 465.1044 -11610.0981 -11613.2596 463.9841 6087.0082 3213.5254 71194.3365 2994.8836 2966.9004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34800 WRITING COORDINATES TO DCD FILE AT STEP 34800 WRITING COORDINATES TO RESTART FILE AT STEP 34800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34800 FINISHED WRITING RESTART VELOCITIES TCL: Step 34900, total torque applied: 3758638.47725 TCL: Step 34900, total torque applied: 3748359.52533 TIMING: 34900 CPU: 1267.71, 0.036/step Wall: 2360.15, 0.0657273/step, 1.18857 hours remaining, 8028 kB of memory in use. ENERGY: 34900 2233.8626 1216.0112 225.0396 8.9633 -28925.6234 3516.1795 0.0000 0.0000 9937.8222 -11787.7449 461.1924 -11659.8203 -11662.4608 463.6336 5992.6689 3192.7425 71194.3365 3230.4504 3214.9595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34900 WRITING COORDINATES TO DCD FILE AT STEP 34900 WRITING COORDINATES TO RESTART FILE AT STEP 34900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34900 FINISHED WRITING RESTART VELOCITIES