Info: NAMD 2.6 for Linux-amd64 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-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 lome.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is ubq_ww_pcf.conf TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuation file but were not needed Warning: langevinTemp Warning: langevinDamping Warning: langevinHydrogen Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LDB BACKGROUND SCALING 1 Info: HOM 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: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ubq_ww_pcf.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: XST FILENAME ubq_ww_pcf.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq_ww_pcf Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_ww_pcf.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 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 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: FIXED ATOMS ACTIVE Info: CONSTANT FORCE ACTIVE Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1192832100 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ww_eq.pdb Info: STRUCTURE FILE ../common/ubq.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 1231 ATOMS Info: 1237 BONDS Info: 2257 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 1 CONSTANT FORCES Info: 1 FIXED ATOMS Info: 629 RIGID BONDS Info: 0 RIGID BONDS BETWEEN FIXED ATOMS Info: 3061 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: 0 HYDROGEN GROUPS WITH ALL ATOMS FIXED Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 0.145273 -0.176294 0.254348 Info: LARGEST PATCH (0) HAS 215 ATOMS Info: CREATING 89 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 89 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.13046e-16 AT 11.9974 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Running for 20000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 249.5865 670.0924 341.5862 43.8538 -1793.3050 -315.9521 0.0000 0.0000 874.3234 70.1852 287.4744 82.0397 82.0397 287.4744 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 1 CPUs 0.0157865 s/step 0.0913571 days/ns 8040 kB memory PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0159603 s/step 0.0923627 days/ns 8040 kB memory ENERGY: 100 224.4672 758.7240 331.9084 44.7971 -2140.4700 -242.5828 0.0000 0.0000 1107.0887 83.9325 364.0068 95.1073 96.0855 332.4752 Info: Initial time: 1 CPUs 0.0159556 s/step 0.0923357 days/ns 8076 kB memory PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.016393 s/step 0.0948669 days/ns 8076 kB memory ENERGY: 200 269.8427 790.0291 370.7607 50.9822 -2240.2843 -233.9250 0.0000 0.0000 1088.2450 95.6504 357.8110 107.0939 107.4043 359.9241 Info: Benchmark time: 1 CPUs 0.0154582 s/step 0.0894569 days/ns 8076 kB memory PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0154301 s/step 0.0892947 days/ns 8076 kB memory ENERGY: 300 246.9803 801.9781 386.0499 56.9622 -2320.8335 -178.5052 0.0000 0.0000 1121.3429 113.9745 368.6935 125.8418 124.5669 366.4335 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400 0 0 0 0 0 0 0 0 0 ENERGY: 400 261.3054 832.3701 374.0066 48.6370 -2288.8051 -211.1229 0.0000 0.0000 1108.4343 124.8254 364.4492 136.8647 135.0803 370.0603 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 ENERGY: 500 298.0588 813.2844 388.6327 42.8679 -2368.8775 -191.9382 0.0000 0.0000 1148.5999 130.6280 377.6555 142.5221 142.0559 371.1527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE 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 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 PRESSAVG: 600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 600 0 0 0 0 0 0 0 0 0 ENERGY: 600 280.0020 822.4897 387.0962 46.8683 -2334.9485 -231.0047 0.0000 0.0000 1163.9635 134.4667 382.7070 145.6998 148.0995 376.4136 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 PRESSAVG: 700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 700 0 0 0 0 0 0 0 0 0 ENERGY: 700 284.9865 805.9105 402.9181 55.0858 -2364.5440 -200.9701 0.0000 0.0000 1155.3050 138.6918 379.8601 150.3852 150.8354 375.1761 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 PRESSAVG: 800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 800 0 0 0 0 0 0 0 0 0 ENERGY: 800 268.0477 841.2228 394.8487 52.7037 -2374.7807 -175.8578 0.0000 0.0000 1133.8575 140.0419 372.8083 152.4553 151.0979 378.6590 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 PRESSAVG: 900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 900 0 0 0 0 0 0 0 0 0 ENERGY: 900 276.0032 803.7180 401.3986 55.2665 -2375.4748 -207.9645 0.0000 0.0000 1190.1745 143.1215 391.3251 155.3868 155.3582 382.5205 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 15.3897, 0.0153627/step Wall: 16.2691, 0.0161544/step, 0.0852592 hours remaining, 8480 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 271.8369 856.2892 413.3230 60.3300 -2454.0051 -178.5937 0.0000 0.0000 1170.4513 139.6316 384.8402 152.3645 150.8828 381.8760 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 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 PRESSAVG: 1100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1100 0 0 0 0 0 0 0 0 0 ENERGY: 1100 243.4773 858.4392 402.8102 69.5284 -2407.9371 -180.5200 0.0000 0.0000 1167.1880 152.9860 383.7672 165.5190 165.2048 386.6658 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 ENERGY: 1200 267.2679 899.2807 412.6645 61.8094 -2491.2933 -156.1880 0.0000 0.0000 1162.7684 156.3096 382.3141 169.0146 168.4043 387.6386 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 PRESSAVG: 1300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1300 0 0 0 0 0 0 0 0 0 ENERGY: 1300 283.6437 863.5194 411.2498 56.3189 -2487.1483 -147.3194 0.0000 0.0000 1179.9643 160.2285 387.9680 172.8380 172.7018 391.7000 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 PRESSAVG: 1400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1400 0 0 0 0 0 0 0 0 0 ENERGY: 1400 274.8183 877.7992 450.2009 54.2199 -2509.7990 -161.8145 0.0000 0.0000 1184.0406 169.4655 389.3083 181.8190 182.7962 386.8579 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 ENERGY: 1500 292.9758 899.3118 439.7957 52.7717 -2515.9011 -166.4448 0.0000 0.0000 1165.9117 168.4208 383.3476 181.1213 180.6784 391.8658 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 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 ENERGY: 1600 271.6474 913.3077 428.3311 54.9488 -2511.0156 -170.5811 0.0000 0.0000 1181.2497 167.8879 388.3906 180.6474 180.5714 390.5892 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 PRESSAVG: 1700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1700 0 0 0 0 0 0 0 0 0 ENERGY: 1700 272.5206 871.9379 425.7097 55.5196 -2451.8287 -151.1840 0.0000 0.0000 1142.9294 165.6045 375.7911 178.6420 177.2682 385.4162 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 PRESSAVG: 1800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1800 0 0 0 0 0 0 0 0 0 ENERGY: 1800 278.7246 876.4227 415.4269 56.9941 -2477.0028 -148.2484 0.0000 0.0000 1160.3470 162.6642 381.5179 175.2676 175.9926 385.7274 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 PRESSAVG: 1900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1900 0 0 0 0 0 0 0 0 0 ENERGY: 1900 281.7723 860.8851 419.5965 46.6222 -2473.2911 -158.9624 0.0000 0.0000 1183.7033 160.3258 389.1974 172.6544 175.0600 384.7555 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 30.4834, 0.0150937/step Wall: 31.476, 0.0152069/step, 0.0760344 hours remaining, 8548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 290.0953 888.9171 408.8737 56.7931 -2506.0537 -131.7466 0.0000 0.0000 1159.6993 166.5783 381.3050 179.5244 179.2671 382.5062 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 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 290.1622 862.5987 425.0772 51.7196 -2464.3210 -165.7777 0.0000 0.0000 1166.1912 165.6501 383.4395 177.9660 179.6672 386.8118 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 267.1927 899.0924 416.1323 57.8110 -2525.1804 -137.7212 0.0000 0.0000 1189.2476 166.5744 391.0203 179.6479 178.9000 390.1999 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 272.8399 887.2966 402.6636 56.2916 -2538.7968 -127.1062 0.0000 0.0000 1203.5504 156.7390 395.7231 169.7337 170.3788 398.9363 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 256.0748 898.2745 412.0546 56.4669 -2492.5089 -167.2213 0.0000 0.0000 1188.3729 151.5136 390.7327 164.8410 164.4041 391.7416 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 277.9134 864.3130 414.8783 58.1388 -2519.0528 -134.4514 0.0000 0.0000 1191.2742 153.0136 391.6867 166.6628 165.1709 393.0622 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 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 277.8066 931.2607 427.1780 56.1247 -2546.0483 -151.5920 0.0000 0.0000 1166.6979 161.4276 383.6061 175.4683 172.7933 396.7038 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 314.4030 860.1047 423.8203 58.9410 -2540.3996 -163.2556 0.0000 0.0000 1211.5751 165.1889 398.3615 178.5765 178.9196 397.9509 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 299.2785 879.6113 412.2766 56.3804 -2556.5559 -141.7796 0.0000 0.0000 1219.3752 168.5866 400.9262 182.1911 182.3196 399.9648 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 261.4148 930.9979 418.3806 63.0683 -2518.4124 -163.6102 0.0000 0.0000 1175.4103 167.2493 386.4707 180.9016 180.8799 394.7981 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 45.6481, 0.0151647/step Wall: 47.2148, 0.0157388/step, 0.0743222 hours remaining, 8576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3000 291.4167 905.4921 416.0227 72.2536 -2517.1335 -166.8227 0.0000 0.0000 1166.8019 168.0307 383.6403 181.9926 180.5929 397.5836 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 PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 288.3747 891.9944 415.5121 51.4015 -2524.4849 -167.5647 0.0000 0.0000 1212.7086 167.9418 398.7342 181.6511 181.1605 400.3469 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 291.9308 865.2892 412.5300 57.2145 -2519.9898 -186.3974 0.0000 0.0000 1246.7400 167.3174 409.9236 180.4345 182.3113 396.5622 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 279.2641 919.1167 405.0621 72.6906 -2525.0008 -189.1264 0.0000 0.0000 1202.6775 164.6838 395.4360 178.5816 178.0112 399.2072 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 259.5449 894.7424 418.6964 50.5409 -2544.4771 -146.8431 0.0000 0.0000 1226.6705 158.8750 403.3248 172.7816 173.0687 398.3397 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 292.9526 920.1147 419.0497 53.0772 -2551.4542 -192.4822 0.0000 0.0000 1223.0937 164.3515 402.1488 178.3143 178.3486 402.2200 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 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 292.8953 974.7360 427.4959 53.2427 -2588.8571 -173.3872 0.0000 0.0000 1184.1195 170.2451 389.3342 184.9120 183.2472 401.0399 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 280.9226 903.6587 416.2601 60.6769 -2574.9705 -134.7559 0.0000 0.0000 1227.9501 179.7420 403.7456 194.1206 194.2701 404.3917 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 289.7990 924.0562 392.3282 62.0716 -2550.6675 -171.5365 0.0000 0.0000 1234.3755 180.4264 405.8582 194.9390 193.9225 400.9000 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 322.4231 896.3883 414.2297 59.8754 -2590.9940 -138.0252 0.0000 0.0000 1214.2907 178.1881 399.2544 192.5956 191.8834 402.0939 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 60.8208, 0.0151727/step Wall: 62.5939, 0.015379/step, 0.0683512 hours remaining, 8748 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 322.3927 879.0541 425.5518 61.3088 -2588.7789 -156.6510 0.0000 0.0000 1234.8148 177.6923 406.0027 191.8568 191.8173 401.2850 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 PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 302.2947 921.8835 414.9412 52.0846 -2551.5101 -192.4825 0.0000 0.0000 1232.6848 179.8961 405.3023 194.2657 193.5208 403.2704 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 298.3370 905.7036 436.9275 58.6960 -2552.2387 -199.6917 0.0000 0.0000 1227.7889 175.5226 403.6926 189.4367 190.3699 407.4344 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 308.1230 895.9391 413.7067 54.3145 -2561.7913 -191.5805 0.0000 0.0000 1259.3946 178.1062 414.0844 192.1183 192.3224 405.8121 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 288.7048 863.0601 415.3781 55.0092 -2554.9075 -176.1614 0.0000 0.0000 1285.7274 176.8107 422.7425 190.1425 193.3972 402.9357 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 296.4207 907.0203 414.0236 67.8079 -2538.1328 -168.4474 0.0000 0.0000 1203.5185 182.2109 395.7126 196.6959 195.7435 403.8328 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 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 297.1843 896.1852 403.9423 56.0027 -2558.8835 -141.6849 0.0000 0.0000 1228.2049 180.9510 403.8293 195.5883 194.2288 405.1678 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 299.9772 909.6554 414.5710 56.9069 -2546.5611 -155.2732 0.0000 0.0000 1206.1338 185.4101 396.5724 200.0501 200.2367 404.0559 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 312.9147 943.2395 388.8547 58.1554 -2577.8930 -157.1804 0.0000 0.0000 1216.0931 184.1839 399.8470 198.7097 198.9760 404.8813 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 289.9739 904.0641 392.0473 63.7478 -2550.0566 -190.4962 0.0000 0.0000 1269.8199 179.1001 417.5122 193.0374 195.4353 404.7509 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 76.0074, 0.0151867/step Wall: 79.2377, 0.0166438/step, 0.0693493 hours remaining, 8748 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5000 310.5120 929.5242 405.3275 49.9591 -2572.4228 -172.2853 0.0000 0.0000 1228.1056 178.7204 403.7967 193.3044 192.9387 407.4332 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 PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 314.5078 897.5583 391.2038 66.2229 -2576.1131 -162.6833 0.0000 0.0000 1249.3558 180.0522 410.7837 194.3006 194.5748 406.3439 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 315.6614 936.5599 389.3889 65.2987 -2591.3799 -148.3856 0.0000 0.0000 1212.7093 179.8527 398.7344 194.8086 193.2990 410.6981 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 307.1578 922.9933 402.9032 55.0368 -2585.7011 -160.5268 0.0000 0.0000 1233.0830 174.9461 405.4333 189.3211 190.6996 406.2244 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 294.4171 918.0824 404.4309 59.2165 -2564.7839 -181.6248 0.0000 0.0000 1245.2172 174.9553 409.4229 189.9583 189.4080 405.2668 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 295.7802 905.4720 415.2553 49.1875 -2590.0530 -158.5825 0.0000 0.0000 1252.3493 169.4087 411.7679 184.1862 184.4344 408.4052 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 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 301.9130 894.0643 394.8338 45.5157 -2554.6289 -144.8213 0.0000 0.0000 1229.6785 166.5551 404.3139 181.6912 180.8960 406.3004 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 296.7940 888.6426 413.9465 51.0800 -2585.2720 -174.2712 0.0000 0.0000 1273.8304 164.7503 418.8308 179.3401 181.4584 406.8400 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 317.3114 908.2535 390.5964 63.9239 -2542.6559 -195.4607 0.0000 0.0000 1223.3338 165.3024 402.2278 180.4425 180.1090 406.6531 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 294.9829 919.3396 404.7784 60.7606 -2528.1292 -193.3558 0.0000 0.0000 1206.7386 165.1151 396.7713 180.2333 179.3562 406.8630 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 91.2191, 0.0152117/step Wall: 96.6646, 0.0174269/step, 0.0677713 hours remaining, 8748 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6000 291.9755 936.4177 394.5647 60.7869 -2570.7895 -203.6289 0.0000 0.0000 1249.8253 159.1516 410.9381 173.3856 175.6122 405.8559 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 PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 306.7887 925.5265 414.2788 54.2960 -2579.6315 -203.1796 0.0000 0.0000 1240.8382 158.9170 407.9831 173.8906 173.3642 410.3538 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 313.7137 910.8305 368.5352 59.3624 -2616.1795 -154.5196 0.0000 0.0000 1275.8643 157.6070 419.4996 172.2162 173.5536 407.1177 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 302.6663 940.6926 410.7468 59.1644 -2633.6971 -143.1120 0.0000 0.0000 1225.1414 161.6024 402.8221 176.8876 176.2353 412.4170 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 331.9867 890.1379 415.1090 71.6931 -2586.6074 -171.0446 0.0000 0.0000 1207.9740 159.2486 397.1775 174.6099 173.6952 408.0051 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 332.3400 923.5291 421.0088 61.7538 -2627.6545 -192.8680 0.0000 0.0000 1241.5468 159.6561 408.2161 174.9713 174.5294 407.5267 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 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 347.4143 914.5174 414.3430 58.5473 -2623.8659 -184.7836 0.0000 0.0000 1234.6377 160.8102 405.9444 175.5559 176.4015 408.6776 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 311.0713 907.5844 388.8917 53.9849 -2602.8694 -178.8563 0.0000 0.0000 1279.4863 159.2930 420.6905 173.7581 175.8843 411.9111 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 282.2660 930.7983 388.9239 64.4772 -2620.0739 -167.9253 0.0000 0.0000 1283.7046 162.1708 422.0774 177.0822 177.2108 416.4165 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 297.9580 923.3889 404.1558 56.6204 -2565.0391 -189.7719 0.0000 0.0000 1235.7533 163.0654 406.3112 178.3544 177.4201 409.4872 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 106.444, 0.0152247/step Wall: 113.206, 0.016541/step, 0.0597314 hours remaining, 8812 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7000 337.7792 932.1936 392.2164 58.1563 -2618.0088 -184.0238 0.0000 0.0000 1243.7868 162.0997 408.9526 177.7091 175.8151 411.5961 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 PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 280.6342 953.6205 431.2795 51.7678 -2647.9941 -175.1202 0.0000 0.0000 1266.7755 160.9633 416.5112 176.2388 174.4537 411.8829 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 296.3281 944.4736 408.4084 60.9759 -2630.6651 -179.0471 0.0000 0.0000 1255.9272 156.4011 412.9443 171.2878 171.1335 412.1321 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 318.5039 892.8571 389.3411 58.4433 -2581.1082 -199.9256 0.0000 0.0000 1278.8825 156.9941 420.4920 171.8953 172.1061 413.0707 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 319.7578 919.9254 427.5725 68.3653 -2652.5708 -128.4809 0.0000 0.0000 1208.2068 162.7760 397.2540 178.2410 176.4074 414.1752 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 303.7181 878.8070 428.8099 57.8468 -2515.1629 -217.2894 0.0000 0.0000 1222.2209 158.9504 401.8618 173.3915 174.4660 408.9178 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 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 277.1885 936.4180 422.1960 53.8752 -2616.9673 -162.8984 0.0000 0.0000 1247.0562 156.8681 410.0276 171.1942 172.5556 404.9216 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 293.1754 920.5033 373.9528 61.4758 -2627.8730 -143.9097 0.0000 0.0000 1280.3731 157.6977 420.9821 171.9991 173.4703 409.7679 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 289.6502 917.9428 435.9809 63.6415 -2616.0269 -157.8925 0.0000 0.0000 1228.4927 161.7886 403.9240 176.6892 175.2814 413.8374 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 282.7356 914.2837 437.9546 60.7695 -2631.0629 -166.3383 0.0000 0.0000 1263.4590 161.8012 415.4208 176.7539 175.7791 410.5939 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 121.631, 0.0151867/step Wall: 129.528, 0.0163223/step, 0.0544077 hours remaining, 8812 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 293.3050 935.1607 460.7436 68.3585 -2620.0700 -179.7316 0.0000 0.0000 1205.0468 162.8128 396.2150 177.5428 177.4586 412.0677 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 PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 300.9808 941.9052 402.6809 56.0492 -2601.9249 -146.0882 0.0000 0.0000 1215.4413 169.0443 399.6327 184.7757 181.5064 407.7974 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 299.0933 909.9577 418.1026 51.1604 -2629.8600 -138.4054 0.0000 0.0000 1255.9260 165.9747 412.9439 180.8613 180.8644 413.7328 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 294.0492 1002.6983 400.6034 61.2899 -2651.9815 -160.2975 0.0000 0.0000 1217.3609 163.7226 400.2639 179.0253 177.1095 412.4954 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 297.9039 943.7668 428.6314 64.5666 -2628.1632 -182.9838 0.0000 0.0000 1235.7043 159.4260 406.2951 174.6970 173.1494 408.3925 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 307.1430 950.3471 395.1908 54.7605 -2632.4502 -166.7744 0.0000 0.0000 1248.7031 156.9199 410.5691 171.6829 172.0055 414.9063 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 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 300.8558 968.8086 423.5193 49.7688 -2622.6417 -164.1219 0.0000 0.0000 1197.5794 153.7683 393.7598 169.1018 167.5529 409.9491 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 291.3995 931.6953 443.4957 63.0982 -2631.0170 -181.4735 0.0000 0.0000 1233.7766 150.9747 405.6613 165.8577 165.8270 409.7989 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 271.3588 890.6784 407.5758 60.8801 -2614.8148 -150.8079 0.0000 0.0000 1284.7840 149.6544 422.4324 163.9400 167.2359 411.2553 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 333.5090 902.8537 383.1911 65.0193 -2611.9878 -182.7944 0.0000 0.0000 1265.5447 155.3356 416.1065 170.3399 169.8600 411.7723 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 136.59, 0.0149597/step Wall: 148.268, 0.0187401/step, 0.0572613 hours remaining, 8872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9000 293.5554 905.4736 407.1779 61.1218 -2598.4805 -136.7507 0.0000 0.0000 1225.5167 157.6142 402.9455 172.3840 173.5610 413.6757 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 PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 302.6614 927.9847 409.4198 70.1932 -2611.2379 -172.9527 0.0000 0.0000 1238.5163 164.5848 407.2197 179.9876 178.5546 411.3691 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 293.3277 892.9765 432.9080 69.4762 -2639.8948 -158.0557 0.0000 0.0000 1271.2149 161.9528 417.9709 177.0073 177.7537 411.8868 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 299.5006 937.8788 394.6492 56.0920 -2641.2704 -155.0781 0.0000 0.0000 1267.9055 159.6777 416.8828 174.8855 175.2683 409.3101 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 301.1595 944.8261 387.4196 61.2883 -2605.4089 -159.1802 0.0000 0.0000 1226.8953 156.9998 403.3987 172.7363 171.3021 415.1859 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 311.9359 925.1117 387.7118 65.9158 -2653.3447 -149.3679 0.0000 0.0000 1267.2322 155.1949 416.6614 171.3504 168.7599 413.0526 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 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 303.5236 942.5999 385.3275 60.5588 -2629.4446 -145.9429 0.0000 0.0000 1238.4355 155.0579 407.1931 171.0069 170.1384 408.8474 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 322.4674 942.5913 387.3780 58.9210 -2627.5687 -181.9554 0.0000 0.0000 1252.0230 153.8566 411.6607 169.3992 170.1625 412.5166 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 301.9787 937.3607 409.2899 64.4779 -2647.7419 -148.9624 0.0000 0.0000 1237.9329 154.3358 407.0279 170.1802 169.4600 408.4899 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 313.4954 911.7586 413.5589 54.6524 -2605.9164 -163.4139 0.0000 0.0000 1229.7394 153.8744 404.3339 169.9790 168.5823 411.4038 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 151.247, 0.0146568/step Wall: 165.927, 0.0176591/step, 0.049053 hours remaining, 8872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10000 300.7427 935.9921 421.7531 64.4247 -2644.3311 -160.2326 0.0000 0.0000 1239.5853 157.9341 407.5712 173.4996 173.8684 411.1134 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 PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 298.0054 863.6482 428.4500 52.3382 -2615.3143 -140.7829 0.0000 0.0000 1273.6024 159.9472 418.7559 174.7104 177.4328 408.6639 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 310.9056 917.5934 408.4612 44.6192 -2590.6789 -183.0669 0.0000 0.0000 1261.4255 169.2591 414.7522 184.9026 184.7783 409.0970 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 293.9880 964.6768 411.2698 53.0445 -2637.9375 -165.3622 0.0000 0.0000 1250.3050 169.9843 411.0958 186.1209 184.3424 409.0714 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 301.3558 912.4771 394.9102 62.4934 -2592.8997 -141.8790 0.0000 0.0000 1231.8976 168.3555 405.0435 184.1503 183.3643 408.0610 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 299.8492 905.9382 432.6937 78.7802 -2607.8657 -169.4504 0.0000 0.0000 1227.3007 167.2459 403.5320 182.3953 183.1461 412.6052 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 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 294.0578 892.1645 421.1518 52.4706 -2635.6268 -161.3518 0.0000 0.0000 1295.5976 158.4635 425.9878 173.3066 174.5088 412.0884 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 326.8593 941.9084 406.6083 62.8642 -2642.5423 -171.2633 0.0000 0.0000 1236.6739 161.1085 406.6139 176.3883 177.3444 413.5413 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 297.0714 890.4886 397.2569 62.4541 -2645.7424 -139.9875 0.0000 0.0000 1303.1400 164.6812 428.4677 180.0530 181.8139 410.6060 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 276.9806 943.7537 357.5720 52.9301 -2610.5059 -130.2325 0.0000 0.0000 1269.3895 159.8874 417.3707 175.2929 176.1663 409.9046 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 165.542, 0.0142948/step Wall: 181.869, 0.0159419/step, 0.0398547 hours remaining, 8872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11000 308.6824 895.2457 378.9899 55.9358 -2586.8169 -128.4090 0.0000 0.0000 1235.5906 159.2185 406.2578 174.1950 176.0578 408.7921 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 PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 297.9950 947.6085 383.3781 62.3191 -2618.3246 -176.0883 0.0000 0.0000 1262.3598 159.2475 415.0593 174.8854 173.8235 412.4050 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 298.9904 954.7313 388.2553 62.6359 -2602.7493 -163.1087 0.0000 0.0000 1222.7550 161.5098 402.0374 176.9275 176.9973 411.0939 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 324.5151 955.1029 380.9151 60.1585 -2660.1668 -139.8995 0.0000 0.0000 1244.6556 165.2810 409.2383 181.1549 179.2749 413.0827 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 289.4145 982.8707 380.7661 71.3101 -2619.1787 -168.4435 0.0000 0.0000 1225.2964 162.0357 402.8730 177.8797 176.5078 410.9987 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 297.7888 944.5274 396.9172 59.4998 -2589.9182 -194.8285 0.0000 0.0000 1248.0261 162.0125 410.3465 178.0927 175.9339 412.9039 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 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 271.1884 944.4989 397.4660 56.7160 -2612.6128 -142.8069 0.0000 0.0000 1246.6555 161.1050 409.8958 176.4565 176.9724 413.5235 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 322.9296 935.3444 401.8277 52.4731 -2616.7676 -170.6575 0.0000 0.0000 1238.6527 163.8023 407.2646 179.2836 178.4819 412.9696 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 297.8271 933.2353 396.3310 59.7534 -2602.0959 -178.8838 0.0000 0.0000 1258.5719 164.7389 413.8139 179.6747 181.0635 411.0638 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 291.3836 934.4740 412.3922 54.1549 -2604.6845 -171.1728 0.0000 0.0000 1251.1544 167.7018 411.3751 183.0347 182.4475 412.2805 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 179.975, 0.0144328/step Wall: 199.148, 0.0172792/step, 0.0383982 hours remaining, 8872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 287.6639 926.1337 400.6742 74.8403 -2612.4343 -172.9583 0.0000 0.0000 1263.7465 167.6660 415.5153 182.8757 182.8692 412.5828 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 PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 338.7892 948.7210 404.1504 54.3593 -2630.7120 -178.7616 0.0000 0.0000 1234.2626 170.8089 405.8211 186.6350 185.0421 414.0212 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 296.5431 946.0009 400.7558 59.6816 -2604.9994 -165.6467 0.0000 0.0000 1233.0534 165.3886 405.4235 180.7021 180.4295 411.0517 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 287.5102 928.5217 389.7310 62.4847 -2637.5986 -121.4459 0.0000 0.0000 1251.1029 160.3061 411.3581 175.3075 176.3958 411.1857 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 311.2903 967.8231 399.0020 55.8376 -2611.5906 -167.2684 0.0000 0.0000 1209.4155 164.5095 397.6515 180.3382 178.9285 410.6881 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 289.5142 916.1720 413.0599 48.3040 -2633.8382 -139.0309 0.0000 0.0000 1269.0325 163.2136 417.2533 178.0881 179.8182 409.9926 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 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 303.2713 936.5680 422.7128 55.6446 -2583.4785 -170.5704 0.0000 0.0000 1201.9043 166.0521 395.1818 181.7226 180.1566 410.1926 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 301.0182 974.7279 415.4657 61.4004 -2610.2278 -193.5885 0.0000 0.0000 1225.3204 174.1163 402.8809 189.9055 187.9108 411.9641 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 291.4612 937.6706 396.2032 52.9638 -2600.1708 -151.7879 0.0000 0.0000 1239.3226 165.6628 407.4848 181.0029 181.0649 410.8054 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 311.8113 926.8470 402.8017 56.8208 -2641.9715 -164.5237 0.0000 0.0000 1275.6565 167.4420 419.4313 182.8585 183.2035 415.9779 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 194.339, 0.0143648/step Wall: 215.657, 0.0165092/step, 0.0321012 hours remaining, 8932 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13000 316.1835 965.4772 413.6987 55.6617 -2648.5687 -180.4075 0.0000 0.0000 1249.5466 171.5915 410.8464 187.5619 184.7524 416.6157 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 PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 305.3693 916.5997 395.7156 69.6143 -2614.3132 -194.6856 0.0000 0.0000 1288.5374 166.8375 423.6665 181.7602 182.9425 413.6303 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 314.6268 941.0596 367.4344 63.7187 -2584.7401 -180.1947 0.0000 0.0000 1249.3043 171.2090 410.7668 186.6557 185.8735 413.5317 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 330.2420 896.7877 375.6239 60.6845 -2618.9554 -161.4430 0.0000 0.0000 1288.6637 171.6033 423.7080 186.8197 187.4186 412.3947 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 302.1170 975.5524 368.3203 54.2404 -2631.7348 -145.8173 0.0000 0.0000 1248.1133 170.7913 410.3752 185.7740 187.1894 414.7473 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 292.2490 976.9278 392.4316 56.0730 -2585.2100 -166.0452 0.0000 0.0000 1207.6046 174.0308 397.0561 189.8866 187.6709 412.3425 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 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 329.8562 906.0493 374.4717 55.9898 -2590.3333 -184.4374 0.0000 0.0000 1275.6578 167.2542 419.4317 182.1426 183.7439 414.8730 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 339.1219 920.6713 386.9700 68.0369 -2639.8810 -141.3042 0.0000 0.0000 1234.0136 167.6284 405.7392 183.4057 182.4211 411.3609 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 324.4855 878.8185 377.4085 45.4800 -2583.3653 -170.5508 0.0000 0.0000 1297.1337 169.4101 426.4929 184.3615 185.9058 413.5340 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 327.8145 912.5999 376.9090 58.0231 -2612.3693 -149.7470 0.0000 0.0000 1255.5263 168.7564 412.8125 183.7745 184.5577 412.2991 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 208.637, 0.0142978/step Wall: 230.057, 0.0143995/step, 0.0239991 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14000 313.4671 930.0322 394.1415 51.2471 -2648.9628 -128.8937 0.0000 0.0000 1261.0723 172.1036 414.6360 187.3469 187.5677 413.7312 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 PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 323.0995 945.0609 374.7585 52.8222 -2631.1227 -149.1179 0.0000 0.0000 1256.0186 171.5191 412.9744 187.3996 186.3654 411.1781 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 303.0693 918.2449 382.2127 49.1559 -2586.3659 -172.2421 0.0000 0.0000 1278.3522 172.4270 420.3176 187.1956 189.7519 414.4370 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 278.9352 951.3503 393.4522 57.9836 -2617.0801 -156.9966 0.0000 0.0000 1267.1679 174.8125 416.6402 190.1849 190.9508 408.3911 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 305.3477 947.1426 381.0776 60.0851 -2622.8001 -178.9600 0.0000 0.0000 1273.7916 165.6843 418.8181 180.9020 182.2689 415.2551 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 337.9891 942.1261 373.7405 57.8347 -2591.4077 -178.8155 0.0000 0.0000 1221.4068 162.8740 401.5942 178.8997 177.5392 413.9430 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 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 307.5308 955.3009 400.2433 67.5983 -2633.0746 -159.1816 0.0000 0.0000 1223.9032 162.3203 402.4150 178.3796 176.7468 412.7479 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 308.0399 905.7552 385.7175 62.0742 -2606.6418 -147.2790 0.0000 0.0000 1254.2245 161.8904 412.3845 177.5426 177.9858 411.1075 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 283.0009 952.1895 396.1937 58.1995 -2636.3669 -186.4277 0.0000 0.0000 1296.3317 163.1207 426.2292 178.4721 180.0520 411.9210 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 336.5575 966.9313 394.4820 58.7907 -2639.0526 -190.7589 0.0000 0.0000 1242.5523 169.5023 408.5467 185.8381 184.2258 412.9174 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 223.025, 0.0143878/step Wall: 244.88, 0.0148227/step, 0.0205871 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15000 318.6049 952.1909 388.0084 55.7131 -2635.8756 -158.0361 0.0000 0.0000 1241.5620 162.1676 408.2211 178.1184 177.8838 413.7484 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 PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 308.7666 1003.1242 364.3567 57.0314 -2634.6320 -171.8246 0.0000 0.0000 1237.3532 164.1755 406.8373 180.2957 179.0808 411.1282 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 289.5328 938.4127 385.8989 55.1349 -2594.8863 -194.1025 0.0000 0.0000 1284.4425 164.4331 422.3201 180.2637 179.8773 412.8439 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 314.5755 918.6986 385.8377 57.3043 -2619.7504 -139.4337 0.0000 0.0000 1243.5867 160.8188 408.8868 176.7365 176.7397 410.3702 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 295.7918 949.6905 394.8029 66.3772 -2656.7825 -144.8609 0.0000 0.0000 1256.8020 161.8211 413.2320 178.0346 176.7679 411.6432 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 328.2995 928.5278 384.4967 52.8141 -2609.1066 -187.5380 0.0000 0.0000 1262.7388 160.2323 415.1840 175.8550 176.8861 413.0721 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 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 273.7896 974.5916 399.9411 54.1527 -2671.4666 -158.1621 0.0000 0.0000 1283.8051 156.6514 422.1105 171.8374 174.2624 413.2780 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 302.3386 958.8142 398.5190 66.4477 -2664.0637 -145.3208 0.0000 0.0000 1246.2924 163.0275 409.7765 179.0302 178.4464 411.9502 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 327.1141 914.1308 388.9483 63.0482 -2658.0035 -151.4473 0.0000 0.0000 1276.6237 160.4142 419.7493 176.2367 176.5341 412.7816 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 295.1612 948.1846 393.7649 66.2729 -2659.9934 -154.0802 0.0000 0.0000 1266.3916 155.7016 416.3850 171.0546 172.3357 411.7336 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 237.573, 0.0145478/step Wall: 259.544, 0.0146642/step, 0.0162935 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 306.8467 936.0641 395.3268 57.6269 -2629.2452 -163.4540 0.0000 0.0000 1254.8955 158.0608 412.6051 174.0460 173.1164 413.0451 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 PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 302.9544 936.3562 399.6261 62.2112 -2614.5660 -172.9712 0.0000 0.0000 1246.5776 160.1882 409.8702 176.5683 174.5431 410.5236 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 312.0035 927.9852 379.8652 58.3771 -2621.8005 -168.8740 0.0000 0.0000 1262.9795 150.5360 415.2631 165.8438 167.4218 413.4287 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 301.5709 931.9048 397.2052 55.5964 -2642.3863 -180.4803 0.0000 0.0000 1286.7247 150.1354 423.0705 165.5223 166.7096 414.6551 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 370.4280 913.7469 406.7654 52.6022 -2616.3558 -183.1989 0.0000 0.0000 1209.1001 153.0878 397.5477 169.2837 168.1938 409.9777 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 333.5521 904.7630 389.0564 51.0779 -2631.6721 -166.5062 0.0000 0.0000 1276.3250 156.5961 419.6511 172.0734 173.7728 413.2572 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 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 314.2019 940.9620 387.3206 49.5259 -2606.0363 -188.9042 0.0000 0.0000 1258.4463 155.5162 413.7726 171.4585 170.8220 412.5553 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 278.9225 978.6707 395.1252 65.7744 -2663.8391 -155.4785 0.0000 0.0000 1256.4523 155.6276 413.1170 171.3090 172.5189 413.7424 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 325.5230 942.7085 391.5777 62.8918 -2675.7937 -168.1659 0.0000 0.0000 1274.6671 153.4085 419.1059 169.3146 169.9808 414.6041 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 297.5074 918.7716 404.3782 59.1592 -2643.2737 -161.7187 0.0000 0.0000 1276.0828 150.9069 419.5714 166.5512 167.7802 413.8926 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 252.175, 0.0146018/step Wall: 274.603, 0.0150595/step, 0.0125496 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 17000 299.2235 956.5848 386.8505 56.1299 -2639.6933 -176.5336 0.0000 0.0000 1269.9219 152.4836 417.5457 168.2780 168.5887 414.0764 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 PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 309.1450 953.5014 385.1982 55.5950 -2620.6655 -197.4319 0.0000 0.0000 1270.3508 155.6930 417.6868 171.3469 171.5292 415.1074 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 304.0189 934.4370 401.5865 50.9351 -2651.7578 -170.6926 0.0000 0.0000 1284.6318 153.1589 422.3823 168.1454 170.8659 412.0031 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 331.2855 906.9236 387.4299 56.6199 -2639.9771 -161.1129 0.0000 0.0000 1273.8679 155.0367 418.8432 170.3780 171.1717 416.2812 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 307.2152 990.3602 375.1250 58.7885 -2652.1932 -167.6342 0.0000 0.0000 1245.0369 156.6983 409.3636 172.5395 171.0236 411.7383 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 288.3019 941.3084 394.9174 66.2523 -2623.2247 -156.6621 0.0000 0.0000 1244.5521 155.4455 409.2043 171.1139 170.4066 413.7536 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 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 312.6569 907.2038 402.8411 48.5729 -2612.2462 -188.8553 0.0000 0.0000 1278.9854 149.1586 420.5258 164.5320 165.5787 414.8541 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 298.5588 979.6207 390.2240 50.8368 -2629.2977 -173.6760 0.0000 0.0000 1234.0282 150.2948 405.7440 165.8547 166.1036 412.7310 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 313.2345 934.0327 384.0694 61.8368 -2658.8651 -148.7152 0.0000 0.0000 1264.0694 149.6626 415.6215 164.9603 166.5717 415.6848 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 312.4805 912.4446 405.4240 68.0533 -2640.7230 -179.4985 0.0000 0.0000 1273.8987 152.0795 418.8533 167.0171 169.8117 409.8140 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 266.685, 0.0145108/step Wall: 289.263, 0.0146594/step, 0.0081441 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18000 314.9840 919.5462 384.8944 63.2508 -2608.5407 -187.8153 0.0000 0.0000 1268.3409 154.6603 417.0259 170.2913 170.4985 414.0463 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 PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 316.0582 975.3185 373.1847 56.6366 -2608.8558 -182.8499 0.0000 0.0000 1232.3173 161.8098 405.1815 177.8131 176.3966 415.3839 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 330.8937 969.9779 397.9847 57.2053 -2656.8652 -161.8792 0.0000 0.0000 1222.4907 159.8079 401.9505 175.7898 174.4623 415.8799 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 312.9857 942.3003 389.2272 64.5691 -2633.0323 -146.5401 0.0000 0.0000 1231.0525 160.5625 404.7656 175.9068 177.3501 413.0188 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 311.5179 985.8793 389.9453 60.6034 -2673.2901 -154.8204 0.0000 0.0000 1244.4562 164.2916 409.1727 180.0577 179.0176 410.4572 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 305.7890 933.2565 384.0547 58.5603 -2672.0492 -142.1004 0.0000 0.0000 1291.0800 158.5910 424.5025 173.5448 175.0428 414.3240 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 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 326.0848 917.4997 371.4316 57.0550 -2642.4267 -138.1056 0.0000 0.0000 1268.9752 160.5140 417.2345 175.9108 176.1110 414.4794 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 292.8992 939.8867 399.7428 52.7395 -2621.9915 -161.7082 0.0000 0.0000 1258.4613 160.0297 413.7775 175.0890 176.0502 413.0696 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 277.0175 948.9579 382.7092 56.1143 -2640.7372 -145.6419 0.0000 0.0000 1281.9625 160.3824 421.5047 175.3222 176.5090 416.4552 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 289.0488 926.1010 378.8123 67.2993 -2616.7206 -169.6443 0.0000 0.0000 1287.9427 162.8392 423.4709 178.4664 178.1860 415.1946 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 281.13, 0.0144448/step Wall: 304.172, 0.0149097/step, 0.00414159 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19000 287.1057 961.2387 379.4385 55.2605 -2638.5045 -163.1855 0.0000 0.0000 1280.0837 161.4372 420.8869 176.6873 178.2414 413.9522 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 PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 283.1633 931.8944 384.5136 57.3031 -2641.4360 -124.5680 0.0000 0.0000 1270.3594 161.2297 417.6896 176.8895 176.6272 414.2231 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 291.8160 956.5731 389.0306 60.7157 -2597.3179 -165.9668 0.0000 0.0000 1224.7833 159.6340 402.7043 175.5710 174.1612 415.1700 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 309.8515 929.7766 382.0345 58.3883 -2612.4303 -176.3840 0.0000 0.0000 1272.4363 163.6730 418.3725 179.0405 180.0612 415.0742 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 319.9369 969.1914 386.4461 57.8163 -2629.8279 -170.2470 0.0000 0.0000 1233.1375 166.4534 405.4512 182.0460 182.2402 414.8265 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 344.7988 942.5692 372.3937 60.2489 -2635.6426 -181.3059 0.0000 0.0000 1261.9624 165.0244 414.9287 180.6817 180.7840 411.7893 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 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 298.0015 935.1889 397.1105 58.0655 -2592.5781 -169.9361 0.0000 0.0000 1239.9629 165.8151 407.6953 181.1869 182.2216 411.7972 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 316.7132 918.1182 394.1859 49.0951 -2628.4444 -156.7081 0.0000 0.0000 1269.4035 162.3635 417.3753 177.9155 177.8674 417.1257 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 288.8815 947.0292 393.1513 69.6149 -2659.0775 -153.3199 0.0000 0.0000 1277.5002 163.7798 420.0375 179.0350 180.7278 417.7439 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 303.5524 951.6895 391.2378 55.3771 -2637.4119 -171.2561 0.0000 0.0000 1275.1211 168.3100 419.2552 183.8120 183.8511 414.3730 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 295.554, 0.0144238/step Wall: 318.729, 0.014557/step, 0 hours remaining, 8996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 341.8889 963.4102 381.8391 62.2962 -2620.0101 -191.0950 0.0000 0.0000 1229.7668 168.0963 404.3429 184.1954 182.1074 415.4278 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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 20000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 20000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 20000 ========================================== WallClock: 319.203400 CPUTime: 295.635071 Memory: 8996 kB